Pubchem_CID	Targets(geneid)	InChI
10882602	79054(TTD)	InChI=1S/C12H16N5O2.BF4/c1-15(2)12(16(3)4)19-17-11(18)9-7-5-6-8-10(9)13-14-17;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
17753849	55869(DrugBank)	InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,15,20H,3-7,12H2,1-2H3,(H,17,21)/t15-/m1/s1
23586145	1017(DrugBank)	InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)
3074	2030(KEGG)	InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
16129620	2692(KEGG,TTD)	InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)
16058646	23621(TTD)	InChI=1S/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)/p+1
46936485	2203(DrugBank)	InChI=1S/C6H14O11P2/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4-,5-,6-/m0/s1
5282469	7201(KEGG)	InChI=1S/C16H22N6O4.C4H6O6.H2O/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10;5-1(3(7)8)2(6)4(9)10;/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25);1-2,5-6H,(H,7,8)(H,9,10);1H2/t10-,11-,12-;1-,2-;/m01./s1
4628	7442(TTD)	InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)
11511120	1956(TTD)	InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
5276854	147(DrugBank)|152(DrugBank)|3358(DrugBank)|146(DrugBank)|3357(DrugBank)|4987(DrugBank)|4988(DrugBank)|151(DrugBank)|3356(DrugBank)|148(DrugBank)|150(DrugBank)|3269(DrugBank)	InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3
1387	760(DrugBank)	InChI=1S/C8H8N2O3S2/c1-10-7-3-2-5(15(9,12)13)4-6(7)8(11)14-10/h2-4H,1H3,(H2,9,12,13)
6862	6500(DrugBank)	InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)
451668	1788(KEGG)|29947(KEGG)|1789(KEGG)|1786(DrugBank,KEGG)	InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1
9838021	4988(KEGG)	InChI=1S/C14H23NO.ClH/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12;/h6-9,11,14,16H,5,10H2,1-4H3;1H/t11-,14+;/m0./s1
11840970	1513(DrugBank)	InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1
46937099	2950(DrugBank)	InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1
56603688	930(TTD)	InChI=1S/C43H63ClN4O11S2/c1-25-14-12-15-32(56-11)43(54)24-31(57-40(53)46-43)26(2)38-42(6,59-38)33(23-36(51)48(9)29-21-28(20-25)22-30(55-10)37(29)44)58-39(52)27(3)47(8)35(50)17-18-41(4,5)61-60-19-13-16-34(49)45-7/h12,14-15,21-22,26-27,31-33,38,54H,13,16-20,23-24H2,1-11H3,(H,45,49)(H,46,53)/b15-12+,25-14+/t26?,27?,31-,32?,33?,38-,42-,43-/m0/s1
54676228	5743(KEGG)|5742(KEGG)	InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)
5360545	284(TTD)|285(TTD)	InChI=1S/Na
13290219	763(KEGG)|760(KEGG)|762(KEGG)|771(KEGG)|765(KEGG)|23632(KEGG)|759(KEGG)|766(KEGG)|11238(KEGG)|767(KEGG)|761(KEGG)|377677(KEGG)|768(KEGG)	InChI=1S/C4H6N4O3S2.Na/c1-2(9)6-3-7-8-4(12-3)13(5,10)11;/h1H3,(H3,5,6,7,9,10,11);/q;+1/p-1
42503	1813(KEGG)|1812(KEGG)	InChI=1S/C20H24ClN3O2.C4H6O5/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;5-2(4(8)9)1-3(6)7/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);2,5H,1H2,(H,6,7)(H,8,9)
23665584	3614(KEGG)|3615(KEGG)	InChI=1S/C17H20O6.Na/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3;/h4,20H,5-8H2,1-3H3,(H,18,19);/q;+1/p-1/b9-4+;
46936447	9061(DrugBank)	InChI=1S/C10H15N5O10P2.2O.V/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/t4-,6+,7-,10+;;;/m0.../s1
91438	2908(KEGG)	InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
447341	100(DrugBank)	InChI=1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1
4893	147(DrugBank,KEGG)|146(DrugBank,KEGG)|90134(DrugBank)|3757(DrugBank)|151(DrugBank)|148(DrugBank,KEGG)|81033(DrugBank)|150(DrugBank)	InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)
3957	3269(DrugBank,KEGG,TTD)	InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
9944398	367(DrugBank)	InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1
449193	5141(DrugBank,KEGG)|5142(DrugBank,KEGG)|5144(DrugBank,KEGG)|5143(DrugBank,KEGG)|6530(TTD)	InChI=1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
9926832	2915(TTD)	InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17-,19-/m1/s1
10975968	4124(DrugBank)	InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6+,7-,8+/m0/s1
5284537	367(KEGG)	InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1
11979378	6755(KEGG)|6751(KEGG)|6754(KEGG)|6752(KEGG)|6753(KEGG)	InChI=1S/C49H66N10O10S2.C23H16O6/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64);1-10,24-25H,11H2,(H,26,27)(H,28,29)
65856	6530(DrugBank,TTD)	InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m0/s1
46936252	2246(DrugBank)	InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5+,6+,7-,8+,9-,10-,11-,12-/m1/s1
9910819	7421(KEGG)	InChI=1S/C27H44O3.H2O/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4;/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3;1H2/b20-9+,21-10-;/t18-,22-,23-,24+,25-,26+,27-;/m1./s1
9818802	1394(TTD)	InChI=1S/C21H29NO2/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3
56603686	5837(TTD)	InChI=1S/C25H30ClFN6O2/c1-31(2)7-8-32-9-11-33(12-10-32)25(35)21(13-17-3-5-19(27)6-4-17)30-24(34)20-14-18-15-23(26)28-16-22(18)29-20/h3-6,14-16,21,29H,7-13H2,1-2H3,(H,30,34)/t21-/m0/s1
5831	1133(KEGG)|1128(KEGG)|1132(KEGG)|1135(TTD)|1129(KEGG)|1131(KEGG)	InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H
10379137	55869(DrugBank)	InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+
20629114	4889(TTD)	InChI=1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)
9926933	1017(DrugBank)	InChI=1S/C14H12N4O3S/c15-22(20,21)10-7-5-9(6-8-10)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h1-8H,(H,16,19)(H,17,18)(H2,15,20,21)
4358	2053(DrugBank)	InChI=1S/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)
2754	5140(KEGG)|5139(DrugBank,KEGG,TTD)	InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)
11256720	3362(TTD)	InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2
22849387	1139(TTD)|89832(TTD)	InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/p-1/t15-/m1/s1
5287429	836(DrugBank)	InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1
24856436	7465(TTD)	InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
3033538	152(KEGG)|147(DrugBank,KEGG)|146(DrugBank,KEGG)|151(KEGG)|148(DrugBank,KEGG)|150(KEGG)	InChI=1S/C19H27N5/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19/h2-3,6-7H,4-5,8-15H2,1H3
145068	2977(DrugBank)	InChI=1S/NO/c1-2
56971	139760(TTD)	InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
46936234	6035(DrugBank)	InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6+,7-,10+/m0/s1
6438382	3358(TTD)|3356(TTD)	InChI=1S/2C19H21FN2O2.C4H4O4/c2*1-22(2)13-14-24-21-19(17-5-3-4-6-18(17)20)12-9-15-7-10-16(23)11-8-15;5-3(6)1-2-4(7)8/h2*3-12,21H,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b2*19-12+;2-1+
4977	5141(KEGG)|5153(KEGG)|5137(KEGG)|5142(KEGG)|5151(KEGG)|27115(KEGG)|5138(KEGG)|5140(KEGG)|5143(KEGG)|5139(KEGG)|50940(KEGG)|8622(KEGG)|5136(KEGG)|134(KEGG)|10846(KEGG)|135(KEGG)|5150(KEGG)|5144(KEGG)	InChI=1S/C10H14N4O3/c1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2/h5-6,15H,4H2,1-3H3
66124	6531(KEGG)|6532(KEGG)|6530(KEGG)	InChI=1S/C10H15N.ClH/c1-9(11-2)8-10-6-4-3-5-7-10;/h3-7,9,11H,8H2,1-2H3;1H/t9-;/m0./s1
35330	154(DrugBank,KEGG)	InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3
60464	7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+
9810217	6865(TTD)	InChI=1S/C33H38F2N4O3/c1-37(2)31(41)36-32(26-11-7-4-8-12-26)15-18-38(19-16-32)20-17-33(27-13-14-28(34)29(35)23-27)24-39(21-22-42-33)30(40)25-9-5-3-6-10-25/h3-14,23H,15-22,24H2,1-2H3,(H,36,41)
46936748	51727(DrugBank)	InChI=1S/C19H28N7O24P5/c20-15-10-16(22-5-21-15)26(6-23-10)18-14(31)12(29)8(46-18)4-44-52(35,36)48-54(39,40)50-55(41,42)49-53(37,38)47-51(33,34)43-3-7-11(28)13(30)17(45-7)25-2-1-9(27)24-19(25)32/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,20,21,22)(H,24,27,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1
6420119	2053(DrugBank)	InChI=1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)
4293	760(DrugBank)	InChI=1S/C9H10N2O4S4/c10-18(12,13)8-3-4-9(17-8)19(14,15)11-6-7-2-1-5-16-7/h1-5,11H,6H2,(H2,10,12,13)
449974	154(TTD)	InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/i2-1
5362123	1636(KEGG)	InChI=1S/C24H28N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);1H/t19-,20-;/m0./s1
52918379	7357(KEGG)	InChI=1S/2C23H36N2O4.C4H6O6/c2*1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20;5-1(3(7)8)2(6)4(9)10/h2*10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t2*19-,23-;1-,2-/m111/s1
11574606	890(DrugBank)|1017(DrugBank)	InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)
46936900	2147(DrugBank)	InChI=1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19-,20+/m0/s1
49659	1812(KEGG)	InChI=1S/C16H16ClNO3.CH4O3S/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;1-5(2,3)4/h1-4,7,13,18-21H,5-6,8H2;1H3,(H,2,3,4)
91499	1813(KEGG)	InChI=1S/C20H24ClN3S.C2H6O6S2/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;3-9(4,5)1-2-10(6,7)8/h2-3,5-8,15H,4,9-14H2,1H3;1-2H2,(H,3,4,5)(H,6,7,8)
3082221	1813(KEGG)	InChI=1S/C17H26N2O4S.ClH/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3;/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20);1H
5326608	2147(DrugBank)	InChI=1S/C22H32N6O5S/c23-22(25-31)26-10-8-16(9-11-26)12-24-21(30)19-7-6-18-13-27(14-20(29)28(18)19)34(32,33)15-17-4-2-1-3-5-17/h1-5,16,18-19,31H,6-15H2,(H2,23,25)(H,24,30)/t18-,19-/m0/s1
3475	6833(KEGG)	InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
44141860	2147(DrugBank)|5644(DrugBank)	InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1
5401	90134(DrugBank)|3757(DrugBank)|81033(DrugBank)|147(DrugBank,KEGG)|146(DrugBank,KEGG,TTD)|148(DrugBank,KEGG)	InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
8193	2166(DrugBank)	InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
6119063	5644(DrugBank)	InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,21-22H,9H2,1-2H3,(H3,19,20)/b18-12-
5531	5141(KEGG)|5153(KEGG)|5137(KEGG)|5142(KEGG)|6916(KEGG)|5151(KEGG)|27115(KEGG)|5138(KEGG)|5140(KEGG)|5143(KEGG)|5139(KEGG)|50940(KEGG)|8622(KEGG)|5136(KEGG)|10846(KEGG)|5150(KEGG)|5144(KEGG)	InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3
27072	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C14H22ClNO2.ClH/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4;/h5-7,11,16-17H,8-9H2,1-4H3;1H
9796161	3320(DrugBank)	InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15-17,20H,1-4H2/b13-8-
92163	6323(KEGG)|6331(KEGG)|6336(KEGG)|6326(KEGG)|6332(KEGG)|8911(KEGG)|6328(KEGG)	InChI=1S/C13H20N2O.ClH/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2;/h5-8,11,14H,4,9H2,1-3H3,(H,15,16);1H
447721	1432(DrugBank)	InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
4261	3065(TTD)	InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
71306415	2908(TTD)|154(TTD)	InChI=1S/C27H29F3O6S.C24H33Cl2NO5/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20;25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3;5-9,14,24,27-30H,1-4,10-13,15-17H2/t14-,16+,17?,19+,21+,24+,25+,26+,27+;24-/m10/s1
2088	523(DrugBank)|2224(DrugBank,KEGG,TTD)|5802(DrugBank,TTD)|5775(DrugBank)|5791(DrugBank)	InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)
5312153	5732(KEGG)	InChI=1S/C23H31NO7S/c1-32(29,30)24-23(28)12-8-3-2-7-11-19-20(22(27)15-21(19)26)14-13-17(25)16-31-18-9-5-4-6-10-18/h2,4-7,9-10,13-14,17,19-20,22,25,27H,3,8,11-12,15-16H2,1H3,(H,24,28)/b7-2-,14-13+/t17-,19-,20-,22-/m1/s1
4066	3269(DrugBank,KEGG,TTD)	InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
156391	5743(KEGG,TTD)|5742(KEGG)	InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
5702098	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C19H25NO2.ClH/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17;/h3-7,10-15,19-22H,8-9H2,1-2H3;1H
33649	6833(KEGG)	InChI=1S/C18H26N2O4S/c1-11-5-7-12(8-6-11)25(23,24)20-16(22)19-14-13-9-10-18(4,15(14)21)17(13,2)3/h5-8,13-15,21H,9-10H2,1-4H3,(H2,19,20,22)
689043	4282(DrugBank)	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
5311221	5737(KEGG,TTD)	InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3-/t21-,22+,23+,24-,25+/m0/s1
6436640	1813(KEGG)|1812(KEGG)	InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-
64749	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C20H29N5O6.ClH.H2O/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5;;/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23);1H;1H2
46936309	5306(DrugBank)	InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38?,39-,40+,41+,42-,43?/m0/s1
3038222	153(KEGG)	InChI=1S/C18H23NO3.C12H22O12/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h4-9,12-13,19-22H,2-3,10-11H2,1H3;3-10,12-20H,1-2H2,(H,21,22)/t;3-,4-,5+,6+,7-,8-,9-,10-,12+/m.1/s1
72271	1111(TTD)	InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
65463	3269(KEGG)	InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H
71206	2908(KEGG)	InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33-,34-,38+,39-,40-,41-/m0/s1
5280934	3992(DrugBank)|9415(DrugBank)|6785(DrugBank)|6546(DrugBank)|7442(DrugBank)	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
46937106	4321(DrugBank)	InChI=1S/C14H12N2O4S/c17-14(16-18)10-15-21(19,20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2
11963622	4881(DrugBank)	InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q5*-1;+4;-1
165879	410(DrugBank)	InChI=1S/C6H5NO7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,11,12,13)
60937	523(DrugBank)|5770(DrugBank)	InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)
24752832	2159(DrugBank)	InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17+/m0/s1
192707	5029(TTD)	InChI=1S/C18H27N5O21P4.4Na/c19-11-1-3-22(17(28)20-11)13-5-8(24)9(40-13)6-38-45(30,31)42-47(34,35)44-48(36,37)43-46(32,33)39-7-10-14(26)15(27)16(41-10)23-4-2-12(25)21-18(23)29;;;;/h1-4,8-10,13-16,24,26-27H,5-7H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)(H2,19,20,28)(H,21,25,29);;;;/q;4*+1/t8-,9?,10+,13+,14+,15+,16+;;;;/m0..../s1
4993	1719(DrugBank,TTD)|64146(TTD)	InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
4474	778(KEGG)|5153(DrugBank)|801(DrugBank)|1128(DrugBank)|808(DrugBank)|1132(DrugBank)|147(DrugBank)|805(DrugBank)|5136(DrugBank)|775(DrugBank,KEGG)|146(DrugBank)|783(DrugBank)|1133(DrugBank)|779(KEGG)|776(DrugBank,KEGG)|1129(DrugBank)|148(DrugBank)|1131(DrugBank)|781(DrugBank)	InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
5825	6531(KEGG)|6532(KEGG)|6530(KEGG)	InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)/t2*8-;/m00./s1
441236	3269(KEGG)	InChI=1S/2C18H22N2S.C4H6O6/c2*1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h2*4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
6918653	10988(DrugBank)	InChI=1S/C22H36N2O6/c1-12(2)7-8-15-21(5,30-15)18-17(27-6)14(9-10-22(18)11-28-22)29-20(26)24-16(13(3)4)19(23)25/h7,13-18H,8-11H2,1-6H3,(H2,23,25)(H,24,26)/t14-,15-,16-,17-,18-,21+,22+/m1/s1
115260	2946(DrugBank)	InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
53276	2902(KEGG)|2904(KEGG)|2905(KEGG)|2906(KEGG)|2903(KEGG)|150(DrugBank)	InChI=1S/C15H17FN4O2/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20)
7419	4942(DrugBank)	InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
3540	5566(DrugBank)|5569(DrugBank)	InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
448642	5566(DrugBank)	InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m0/s1
443118	5688(DrugBank)	InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
59774	9177(KEGG)|200909(KEGG)|285242(KEGG)|3359(KEGG)|170572(KEGG)	InChI=1S/C18H19N3O.ClH.2H2O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;;;/h3-6,9-10,13H,7-8,11H2,1-2H3;1H;2*1H2
123605	1131(KEGG)	InChI=1S/C22H31NO.C4H6O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-;1-,2-/m01/s1
10125830	1111(DrugBank)	InChI=1S/C20H16N2O3/c1-25-19-10-13(5-7-18(19)23)12-4-6-15-16(11-14-3-2-8-21-14)20(24)22-17(15)9-12/h2-11,21,23H,1H3,(H,22,24)/b16-11-
446665	5770(DrugBank)	InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)
448749	5644(DrugBank)	InChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2/p+1
56841575	5468(TTD)	InChI=1S/C21H14Cl2N2O5S/c22-16-8-13(25-31(28,29)20-6-5-14(26)10-19(20)27)9-17(23)21(16)30-15-7-12-3-1-2-4-18(12)24-11-15/h1-11,25-27H
46937015	4598(DrugBank)|9453(DrugBank)	InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11-
443936	2908(DrugBank)	InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
24794406	2159(DrugBank)	InChI=1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)
14925	50(DrugBank)	InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
5281037	185(KEGG,TTD)	InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
5288711	1017(DrugBank)	InChI=1S/C18H14N4O3S2/c23-17-15(14-3-1-2-4-16(14)21-17)11-20-12-5-7-13(8-6-12)27(24,25)22-18-19-9-10-26-18/h1-11,20H,(H,19,22)(H,21,23)/b15-11-
5503	3758(DrugBank)|3766(TTD)|6833(KEGG)	InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)
41774	2548(KEGG)|8972(KEGG)|2595(KEGG)|280(KEGG)|279(KEGG)	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1
5288527	1017(DrugBank)	InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)
9870009	3360(KEGG)|3359(TTD)	InChI=1S/C18H26ClN3O3.C4H6O4/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14;5-3(6)1-2-4(7)8/h11-12H,2-10,20H2,1H3,(H,21,23);1-2H2,(H,5,6)(H,7,8)
46936648	5142(DrugBank)|3094(DrugBank)	InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6+,9+/m0/s1
5311507	1813(DrugBank,KEGG,TTD)|1816(DrugBank)|148(DrugBank)|3356(DrugBank)|1812(DrugBank,KEGG)|150(DrugBank)|3269(DrugBank)	InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-
24892822	367(DrugBank)	InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1
6101	4069(DrugBank)|1512(DrugBank)	InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
3446	9254(DrugBank,KEGG)|2902(DrugBank)|116443(DrugBank)|55799(KEGG)|93589(KEGG)|2904(DrugBank)|134(DrugBank)|2905(DrugBank)|2906(DrugBank)|774(DrugBank)|2903(DrugBank)|116444(DrugBank)|781(DrugBank,KEGG)	InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)
123982	4048(DrugBank)	InChI=1S/C14H18N2O5/c1-9(14(19)20)15-13(18)11(8-12(17)16-21)7-10-5-3-2-4-6-10/h2-6,9,11,21H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t9-,11+/m0/s1
5327109	208(DrugBank)|5566(DrugBank)|2932(DrugBank)|5569(DrugBank)	InChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
2350	3269(DrugBank,TTD)	InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)
26644	10206(DrugBank)|4988(DrugBank)|4986(DrugBank)|4985(DrugBank)	InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18?,19-,22?,24-,25+,26?/m1/s1
2479	1139(DrugBank)|2564(DrugBank)|2898(DrugBank)|2561(DrugBank)|2565(DrugBank)|2566(DrugBank)|2891(DrugBank)|55879(DrugBank)|2554(DrugBank,TTD)|2563(DrugBank)|2562(DrugBank)|2559(DrugBank)|1137(DrugBank)|2568(DrugBank)|2556(DrugBank)|89832(DrugBank)|2560(DrugBank)|2555(DrugBank)|2558(DrugBank)|2557(DrugBank)|2567(DrugBank)	InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
10342449	1723(DrugBank)	InChI=1S/C20H14F5NO4/c21-15-8-11(10-3-1-4-12(7-10)30-20(23,24)25)9-16(22)17(15)26-18(27)13-5-2-6-14(13)19(28)29/h1,3-4,7-9H,2,5-6H2,(H,26,27)(H,28,29)
14607364	4124(DrugBank)	InChI=1S/C6H10F2O4/c7-3-5(11)4(10)2(1-9)12-6(3)8/h2-6,9-11H,1H2/t2-,3-,4-,5-,6-/m1/s1
121586	2224(KEGG)	InChI=1S/C5H10N2O7P2.H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);1H2
4184	3351(KEGG)|152(DrugBank,KEGG)|3354(KEGG)|1813(DrugBank)|3358(DrugBank,KEGG)|6531(DrugBank)|3355(DrugBank,KEGG)|59340(DrugBank)|3352(KEGG)|147(DrugBank,KEGG)|3363(DrugBank)|3350(DrugBank,KEGG)|1816(DrugBank)|4986(DrugBank)|6532(DrugBank)|146(DrugBank,KEGG)|3357(DrugBank,KEGG)|3362(DrugBank)|1814(DrugBank)|151(DrugBank,KEGG)|148(DrugBank,KEGG)|3356(DrugBank,KEGG)|6530(DrugBank)|1812(DrugBank)|150(DrugBank,KEGG)|3269(DrugBank)	InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3
10770	6331(DrugBank,TTD)|6336(DrugBank)	InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3
447739	30814(DrugBank)	InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)
3157	90134(DrugBank)|3757(DrugBank)|81033(DrugBank)|147(DrugBank,KEGG)|146(DrugBank,KEGG,TTD)|148(DrugBank,KEGG)	InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
15942657	1723(DrugBank)	InChI=1S/C19H14FNO4S/c1-25-13-4-2-3-11(9-13)12-5-6-16(15(20)10-12)21-18(22)14-7-8-26-17(14)19(23)24/h2-10H,1H3,(H,21,22)(H,23,24)
46936940	3558(DrugBank)	InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14-/m0/s1
2719	7124(DrugBank)|2939(DrugBank)|54106(DrugBank)	InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
1935	590(DrugBank)|43(DrugBank,KEGG,TTD)	InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
101587	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
11314340	5566(DrugBank)|5569(DrugBank)	InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1
16129682	5745(KEGG,TTD)	InChI=1S/C181H291N55O51S2/c1-21-96(18)146(236-160(267)114(48-53-141(250)251)212-174(281)132(84-239)232-177(284)143(93(12)13)233-147(254)103(185)82-237)178(285)216-111(45-50-134(187)241)155(262)219-119(65-90(6)7)163(270)213-116(55-62-289-20)158(265)224-124(71-100-79-196-86-203-100)167(274)226-126(73-135(188)242)169(276)217-117(63-88(2)3)148(255)201-81-138(245)205-105(39-27-30-56-182)149(256)223-123(70-99-78-195-85-202-99)166(273)221-121(67-92(10)11)164(271)225-128(75-137(190)244)171(278)231-131(83-238)173(280)214-115(54-61-288-19)157(264)210-112(46-51-139(246)247)153(260)208-109(43-34-60-199-181(193)194)159(266)234-144(94(14)15)175(282)215-113(47-52-140(248)249)156(263)222-122(69-98-77-200-104-38-26-25-37-102(98)104)165(272)220-120(66-91(8)9)161(268)209-108(42-33-59-198-180(191)192)151(258)206-106(40-28-31-57-183)150(257)207-107(41-29-32-58-184)152(259)218-118(64-89(4)5)162(269)211-110(44-49-133(186)240)154(261)228-129(76-142(252)253)172(279)235-145(95(16)17)176(283)229-125(72-101-80-197-87-204-101)168(275)227-127(74-136(189)243)170(277)230-130(179(286)287)68-97-35-23-22-24-36-97/h22-26,35-38,77-80,85-96,103,105-132,143-146,200,237-239H,21,27-34,39-76,81-84,182-185H2,1-20H3,(H2,186,240)(H2,187,241)(H2,188,242)(H2,189,243)(H2,190,244)(H,195,202)(H,196,203)(H,197,204)(H,201,255)(H,205,245)(H,206,258)(H,207,257)(H,208,260)(H,209,268)(H,210,264)(H,211,269)(H,212,281)(H,213,270)(H,214,280)(H,215,282)(H,216,285)(H,217,276)(H,218,259)(H,219,262)(H,220,272)(H,221,273)(H,222,263)(H,223,256)(H,224,265)(H,225,271)(H,226,274)(H,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,278)(H,232,284)(H,233,254)(H,234,266)(H,235,279)(H,236,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,191,192,198)(H4,193,194,199)
46937095	7941(DrugBank)|1066(DrugBank)|5050(DrugBank)	InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1
5326667	5644(DrugBank)	InChI=1S/C20H15ClN4O/c21-15-10-17-16(9-14(15)19(22)23)24-20(25-17)13-8-4-7-12(18(13)26)11-5-2-1-3-6-11/h1-10,24-25H,(H3,22,23)/b20-13-
2727	3766(TTD)|6833(DrugBank,KEGG)	InChI=1S/C10H13ClN2O3S/c1-2-7-12-10(14)13-17(15,16)9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3,(H2,12,13,14)
4046	3039(DrugBank)|3040(DrugBank)|135(DrugBank)	InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2
444499	4860(TTD)	InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
4567	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3
5362116	1636(KEGG,TTD)	InChI=1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/t18-,23-/m0/s1
3025	6323(KEGG)|6331(DrugBank,KEGG,TTD)|6334(KEGG)|801(DrugBank)|808(DrugBank)|6336(DrugBank,KEGG)|805(DrugBank)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)
46936438	5770(DrugBank)|2099(DrugBank)	InChI=1S/C27H29NO4S/c1-18(28-14-2-3-15-28)17-31-23-11-6-19(7-12-23)26-27(20-4-8-21(29)9-5-20)33-25-16-22(30)10-13-24(25)32-26/h4-13,16,18,26-27,29-30H,2-3,14-15,17H2,1H3/t18-,26-,27-/m0/s1
16058650	1803(DrugBank)	InChI=1S/C22H21F3N4O2S/c1-32(30,31)14-4-2-3-13(7-14)21-10-22(28-12-27-21)29-6-5-15(20(26)11-29)16-8-18(24)19(25)9-17(16)23/h2-4,7-10,12,15,20H,5-6,11,26H2,1H3/t15-,20+/m1/s1
447732	5328(DrugBank)	InChI=1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)
2910	762(DrugBank)|759(DrugBank)|760(DrugBank,TTD)|486(DrugBank)	InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)
5289332	1512(DrugBank)	InChI=1S/C22H36N2O5/c1-15(2)11-18(20(25)14-28-5)23-21(26)19(12-16(3)4)24-22(27)29-13-17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,23,26)(H,24,27)/t18-,19-,20+/m0/s1
4633679	4151(DrugBank)	InChI=1S/C28H26N4O4.Fe/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19;/h7-10H,1-6H3,(H4,29,30,31,32,33,34,35,36);/q;+2/p-2
24794392	4321(DrugBank)	InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1
3086401	1813(KEGG)	InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3/t16-,17+,19-/m1/s1
46936967	5236(DrugBank)	InChI=1S/C6H13O9P.H2O.2O.V/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;/h2-10H,1H2,(H2,11,12,13);1H2;;;/q;;;;+1/p-1/t2-,3-,4+,5-,6+;;;;/m0..../s1
644025	2902(KEGG)|2904(KEGG)|2905(KEGG)|2906(KEGG)|2903(KEGG)	InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1
11291932	10039(DrugBank)	InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27)
448752	5645(DrugBank)|5644(DrugBank)	InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1
3180	6323(KEGG)|6331(KEGG,TTD)|6334(KEGG)|6336(DrugBank,KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3
120231	760(DrugBank)	InChI=1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
3506204	1111(DrugBank)	
167980	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C20H29N5O3.ClH/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3;/h4-5,7-8,15,21H,6,9-14H2,1-3H3;1H
65326	152(KEGG)|155(KEGG)|154(KEGG)|147(KEGG)|146(KEGG)|153(KEGG)|151(KEGG)|148(KEGG)|150(KEGG)	InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10-;/m0./s1
446977	1208(DrugBank)|5406(DrugBank)	InChI=1S/C12H27O3P/c1-3-4-5-6-7-8-9-10-11-12-16(13,14)15-2/h3-12H2,1-2H3,(H,13,14)
48175	2908(DrugBank)|5319(TTD)	InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15?,16?,18-,19?,22?,23?,24-,25-/m0/s1
16961	2908(KEGG)	InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1
9826528	5604(DrugBank)	InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
444007	887(DrugBank,TTD)	InChI=1S/C37H49N7O9S/c1-22(2)21-53-37(52)39-15-13-31(45)41-29(18-24-20-40-26-12-8-7-11-25(24)26)35(50)42-27(14-16-54-3)34(49)44-30(19-32(46)47)36(51)43-28(33(38)48)17-23-9-5-4-6-10-23/h4-12,20,22,27-30,40H,13-19,21H2,1-3H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)/t27-,28-,29-,30-/m0/s1
24836815	9453(DrugBank)	InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1
46908928	6524(TTD)	InChI=1S/C22H26O6.H2O/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22;/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3;1H2/t18-,19-,20+,21-,22+;/m1./s1
6419780	204(DrugBank)|203(DrugBank)|158067(DrugBank)	InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13+,14+,19+,20+/m0/s1
44147092	2740(KEGG,TTD)	InChI=1S/C172H265N43O51/c1-18-20-21-22-23-24-25-26-27-28-29-30-37-53-128(223)193-112(59-64-132(227)228)148(244)180-68-41-40-50-111(154(250)199-116(62-67-135(233)234)155(251)204-120(73-100-44-33-31-34-45-100)160(256)214-140(93(11)19-2)168(264)192-97(15)146(242)201-122(76-103-79-183-108-49-39-38-48-106(103)108)158(254)203-118(72-90(5)6)159(255)212-138(91(7)8)166(262)200-110(52-43-70-182-172(177)178)150(246)184-81-129(224)194-109(51-42-69-181-171(175)176)149(245)187-84-137(237)238)196-144(240)95(13)189-143(239)94(12)191-153(249)115(58-63-127(174)222)195-130(225)82-185-152(248)114(61-66-134(231)232)198-156(252)117(71-89(3)4)202-157(253)119(75-102-54-56-105(221)57-55-102)205-163(259)124(85-216)208-165(261)126(87-218)209-167(263)139(92(9)10)213-162(258)123(78-136(235)236)206-164(260)125(86-217)210-170(266)142(99(17)220)215-161(257)121(74-101-46-35-32-36-47-101)207-169(265)141(98(16)219)211-131(226)83-186-151(247)113(60-65-133(229)230)197-145(241)96(14)190-147(243)107(173)77-104-80-179-88-188-104/h31-36,38-39,44-49,54-57,79-80,88-99,107,109-126,138-142,183,216-221H,18-30,37,40-43,50-53,58-78,81-87,173H2,1-17H3,(H2,174,222)(H,179,188)(H,180,244)(H,184,246)(H,185,248)(H,186,247)(H,187,245)(H,189,239)(H,190,243)(H,191,249)(H,192,264)(H,193,223)(H,194,224)(H,195,225)(H,196,240)(H,197,241)(H,198,252)(H,199,250)(H,200,262)(H,201,242)(H,202,253)(H,203,254)(H,204,251)(H,205,259)(H,206,260)(H,207,265)(H,208,261)(H,209,263)(H,210,266)(H,211,226)(H,212,255)(H,213,258)(H,214,256)(H,215,257)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H4,175,176,181)(H4,177,178,182)/t93-,94-,95-,96-,97-,98+,99+,107-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,138-,139-,140-,141-,142-/m0/s1
24894151	4843(DrugBank)	InChI=1S/C13H18ClN3O2/c1-2-19-13(18)17-7-4-11(5-8-17)16-12-9-10(14)3-6-15-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,15,16)
23647357	1508(DrugBank)	InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1
70807	10578(DrugBank)	InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)
15130	4988(DrugBank,KEGG,TTD)|1136(DrugBank)|1143(DrugBank)	InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m0/s1
449459	2104(DrugBank)|2100(DrugBank)|2099(DrugBank)	InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
6914626	5972(DrugBank)	InChI=1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)
8153	5781(DrugBank)	InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1
6917853	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C23H21ClN6O3.CH4O3S/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24;1-5(2,3)4/h2-7,12,14H,8-11,13H2,1H3;1H3,(H,2,3,4)/b19-14-;
42611257	673(KEGG,TTD)	InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
3086415	7155(KEGG)|7153(KEGG)	InChI=1S/C32H37NO12.ClH/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38;/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3;1H/t14-,17-,19-,21-,22-,31+,32-;/m0./s1
208898	6323(DrugBank)|152(DrugBank)|778(DrugBank,KEGG)|3741(TTD)|3752(KEGG)|3784(KEGG)|3757(DrugBank,KEGG)|785(DrugBank)|147(DrugBank,KEGG)|3762(KEGG)|782(DrugBank)|775(DrugBank,KEGG)|783(DrugBank)|146(DrugBank,KEGG)|153(DrugBank,KEGG)|3776(DrugBank)|3760(KEGG)|3767(KEGG)|779(DrugBank,KEGG)|776(DrugBank,KEGG)|784(DrugBank)|151(DrugBank)|148(DrugBank,KEGG)|150(DrugBank)	InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3
3033637	3274(DrugBank,KEGG,TTD)	InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
11561674	5141(KEGG,TTD)|5142(KEGG,TTD)|5143(KEGG,TTD)|5144(KEGG,TTD)	InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1
6010	367(KEGG)	InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
6918876	3065(TTD)	InChI=1S/C24H30N4O2/c1-3-27(4-2)16-17-28-22-13-10-20(12-15-24(29)26-30)18-21(22)25-23(28)14-11-19-8-6-5-7-9-19/h5-10,12-13,15,18,30H,3-4,11,14,16-17H2,1-2H3,(H,26,29)/b15-12+
9852175	6869(TTD)	InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
46937019	58(DrugBank)	InChI=1S/C51H84O12/c1-16-44(58-12)36(6)43(52)25-22-34(4)50(61-15)38(8)51-35(5)21-24-40(55-9)30-45(59-13)33(3)20-23-41(56-10)31-46(60-14)37(7)47-28-39(29-49(54)62-47)27-42(57-11)26-32(2)18-17-19-48(53)63-51/h17-21,23-24,29,33-38,40-42,44-47,50-51H,16,22,25-28,30-31H2,1-15H3/b19-17-,23-20+,24-21+,32-18+/t33-,34-,35-,36-,37+,38-,40-,41+,42+,44+,45-,46-,47+,50-,51-/m0/s1
1983	5743(DrugBank)|5742(DrugBank)	InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
6172	1144(KEGG)|1140(KEGG)|1134(KEGG)|1145(KEGG)|1146(KEGG)|1129(TTD)	InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3
3100	3269(DrugBank,KEGG,TTD)	InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
3032325	2100(KEGG)|2099(KEGG,TTD)	InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+
33036	3269(KEGG)	InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1
6541399	4860(DrugBank)	InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,9-/m0/s1
656913	2147(DrugBank)	InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
3562	51305(DrugBank)|2564(DrugBank)|4535(DrugBank)|2561(DrugBank)|3778(DrugBank)|27032(DrugBank)|3763(DrugBank)|2565(DrugBank)|2566(DrugBank)|116443(DrugBank)|3777(DrugBank)|55879(DrugBank)|513(DrugBank)|2554(DrugBank)|54331(DrugBank)|387129(DrugBank)|2563(DrugBank)|2562(DrugBank)|2559(DrugBank)|3783(DrugBank)|2568(DrugBank)|2556(DrugBank)|6010(DrugBank)|2560(DrugBank)|3760(DrugBank)|2555(DrugBank)|2558(DrugBank)|2903(DrugBank)|2741(DrugBank)|116444(DrugBank)|2557(DrugBank)|2567(DrugBank)	InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H
11556309	1232(TTD)	InChI=1S/C29H31FN4O3/c1-19-12-26(35)28(31-16-19)29(37)34-10-6-20(7-11-34)14-27(36)32-25-8-9-33(18-25)17-21-2-3-23-15-24(30)5-4-22(23)13-21/h2-5,12-16,25,35H,6-11,17-18H2,1H3,(H,32,36)/t25-/m1/s1
4139	43(DrugBank)	InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
4627204	200895(DrugBank)	InChI=1S/C8H8ClN5O2/c10-3-1-2-4-5(6(3)9(15)16)7(11)14-8(12)13-4/h1-2H,10H2,(H4,11,12,13,14)
6445226	2147(DrugBank,TTD)	InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
700	306(DrugBank)	InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
3369	2564(DrugBank,KEGG)|2561(DrugBank,KEGG)|200959(DrugBank)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|55879(KEGG)|2554(DrugBank,KEGG)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2569(DrugBank)|2559(KEGG)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2558(DrugBank,KEGG)|2557(KEGG)|2567(DrugBank,KEGG)	InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
107641	5743(KEGG)|5742(KEGG)	InChI=1S/C18H17NO3/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20/h3-10,15H,2,11H2,1H3,(H,21,22)
6274	3035(DrugBank)|3034(DrugBank)|10991(DrugBank)|3067(DrugBank)	InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
764	4860(DrugBank)|2643(DrugBank)	InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
71317162	5294(TTD)	InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)
5342	1244(DrugBank)|4363(DrugBank,TTD)	InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
11289	2099(DrugBank,TTD)	InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3
1548887	5743(KEGG)|5742(KEGG)	InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
133017	3269(KEGG)	InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3
11703255	7099(TTD)	InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1
1981	5743(KEGG)|5742(KEGG)	InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
19371515	3269(DrugBank,KEGG,TTD)	InChI=1S/C19H21N3O/c1-21-9-6-15(7-10-21)18-17-5-3-2-4-14(17)8-11-22-16(13-23)12-20-19(18)22/h2-5,12-13H,6-11H2,1H3
65304	1791(DrugBank)	InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
24851689	5292(DrugBank)	InChI=1S/C17H17ClN4O/c1-22-13-8-10(18)2-3-11(13)14-12(9-19)17(4-6-20-7-5-17)21-16(23)15(14)22/h2-3,8,12,20H,4-7H2,1H3,(H,21,23)/t12-/m1/s1
449156	231(DrugBank)	InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12+/m1/s1
53389	10280(TTD)	InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+
3559	1813(DrugBank,KEGG,TTD)|2904(DrugBank)|1814(DrugBank)|3356(DrugBank)|1812(DrugBank)	InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
10134493	1432(DrugBank)	InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)
656902	197021(DrugBank)	InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
20749	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1
5282426	6532(KEGG)|6530(KEGG)	InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
4235	4128(DrugBank,KEGG,TTD)	InChI=1S/C13H17ClN2O2/c14-12-3-1-11(2-4-12)13(17)15-5-6-16-7-9-18-10-8-16/h1-4H,5-10H2,(H,15,17)
656597	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16?,17?;
6604901	7184(DrugBank)	InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/m1/s1
125791	1813(KEGG)	InChI=1S/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)
54687	3156(DrugBank,KEGG,TTD)	InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1
21604869	4535(TTD)|4536(TTD)|4537(TTD)	InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
17754130	10544(DrugBank)	InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/p+1/t39-/m0/s1
447411	5770(DrugBank)	InChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
107807	1636(DrugBank,KEGG,TTD)	InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
2583	155(KEGG)|154(DrugBank,KEGG)|153(DrugBank,KEGG)	InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)
5462501	1636(TTD)	InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
25022378	2159(TTD)	InChI=1S/C24H30ClN7O4S.C7H8O3S.H2O/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10;/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10);1H2/t13-,15-,17+;;/m0../s1
56330	1636(KEGG,TTD)	InChI=1S/C22H31N3O5/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28)/t17-,18-,19-/m0/s1
4764	54600(DrugBank)	InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
23649002	2645(TTD)	InChI=1S/C30H53N3O6.C18H15ClN2O6S2/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);3-5,7,21H,6,8H2,1-2H3/t22-,23-,24-,25-;/m0./s1
24812721	3320(DrugBank)	InChI=1S/C22H23N3O3/c1-28-12-11-24-17-13-14(9-10-15(17)22(23)27)25-18-6-3-2-5-16(18)21-19(25)7-4-8-20(21)26/h2-3,5-6,9-10,13,24H,4,7-8,11-12H2,1H3,(H2,23,27)
38286	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C16H21NO4.ClH/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14;/h4-7,10,13,17,19H,8-9H2,1-3H3;1H
5105	3274(KEGG)	InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)
9549223	2104(DrugBank)|8204(DrugBank)	InChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)
17754156	4314(DrugBank)	InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1
46936516	210(DrugBank)	InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8+/m0/s1
56959	6331(DrugBank)|6336(TTD)|6335(DrugBank,TTD)	InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
75791	6714(DrugBank)	InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)
5312804	51(DrugBank)	InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
1944	231(DrugBank)	InChI=1S/C19H22N2O5S/c1-12-6-4-5-7-15(12)10-17(22)21-16-8-13(2)19(14(3)9-16)27(25,26)20-11-18(23)24/h4-9,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)
16145453	5468(DrugBank)	InChI=1S/C86H140N32O18S2/c87-34-4-1-14-55-71(125)111-60(16-3-6-36-89)80(134)118-42-12-21-67(118)79(133)115-64(45-50-26-32-53(121)33-27-50)75(129)110-59(19-10-40-104-85(97)98)70(124)108-56(15-2-5-35-88)73(127)116-65(77(131)112-61(81(135)136)20-11-41-105-86(99)100)46-137-138-47-66(78(132)114-62(43-48-22-28-51(119)29-23-48)74(128)109-58(69(123)107-55)18-9-39-103-84(95)96)117-76(130)63(44-49-24-30-52(120)31-25-49)113-72(126)57(17-8-38-102-83(93)94)106-68(122)54(90)13-7-37-101-82(91)92/h22-33,54-67,119-121H,1-21,34-47,87-90H2,(H,106,122)(H,107,123)(H,108,124)(H,109,128)(H,110,129)(H,111,125)(H,112,131)(H,113,126)(H,114,132)(H,115,133)(H,116,127)(H,117,130)(H,135,136)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)/t54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,67-/m0/s1
3086671	240(TTD)	InChI=1S/C16H15FN2O2S/c1-11(19(21)16(18)20)2-7-14-8-9-15(22-14)10-12-3-5-13(17)6-4-12/h3-6,8-9,11,21H,10H2,1H3,(H2,18,20)/t11-/m1/s1
7023019	4048(DrugBank)	InChI=1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H
26879	251(DrugBank)|249(TTD)|1136(DrugBank)	InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
449146	3934(DrugBank)	InChI=1S/C7H7NO3/c8-7(11)4-2-1-3-5(9)6(4)10/h1-3,9-10H,(H2,8,11)
11974195	1394(TTD)	InChI=1S/C22H28Cl2N4/c1-4-6-16(7-5-2)27-10-11-28-22-19(27)12-14(3)25-21(22)20(26-28)17-9-8-15(23)13-18(17)24/h8-9,12-13,16,21-22H,4-7,10-11H2,1-3H3
46936711	2618(DrugBank)	InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16+,20-/m1/s1
84003	5743(KEGG)|5742(KEGG)	InChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;5-4(1-6,2-7)3-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-3,5H2
180621	5328(DrugBank)	InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1
25138280	3717(DrugBank)	InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13,20,25H,2-3,5-8,11H2,(H2,21,24,27)/p+1/b18-17-
16750073	367(DrugBank)	InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1
3114	6323(KEGG)|6331(KEGG,TTD)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)
242332	2100(DrugBank)	InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
5311101	2908(KEGG,TTD)	InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
636380	2159(KEGG,TTD)	InChI=1S/C31H53N3O49S8.10Na/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24(81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41)42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56;;;;;;;;;;/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;;;;;;;/q;10*+1/p-10/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-;;;;;;;;;;/m1........../s1
6435335	2902(KEGG)|2904(KEGG)|2905(KEGG)|2906(KEGG)|2903(KEGG)	InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
60813	3350(DrugBank)	InChI=1S/C15H21ClN6/c16-14-12-19-22(13-14)7-2-1-6-20-8-10-21(11-9-20)15-17-4-3-5-18-15/h3-5,12-13H,1-2,6-11H2
23671896	2908(KEGG)	InChI=1S/C29H36O8.Na/c1-27-11-9-17(30)13-16(27)7-8-20-21-10-12-29(36,28(21,2)14-22(31)24(20)27)23(32)15-37-26(35)19-6-4-3-5-18(19)25(33)34;/h3-4,9,11,13,18-22,24,31,36H,5-8,10,12,14-15H2,1-2H3,(H,33,34);/q;+1/p-1/t18?,19?,20-,21-,22-,24+,27-,28-,29-;/m0./s1
148177	207(TTD)|208(TTD)|10000(TTD)	InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3
3084044	1312(KEGG)	InChI=1S/C6H7O6P/c7-4-1-5(8)3-6(2-4)12-13(9,10)11/h1-3,7-8H,(H2,9,10,11)
4649	30814(DrugBank)|1147(DrugBank)|240(DrugBank)|5743(DrugBank)	InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
445958	1017(DrugBank)	InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
1082702	4048(DrugBank)	InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
46936861	5837(DrugBank)	InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m0/s1
2099	9177(KEGG)|200909(KEGG)|285242(KEGG)|3359(DrugBank,KEGG,TTD)|170572(KEGG)	InChI=1S/C17H18N4O/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2/h3-6,10H,7-9H2,1-2H3,(H,18,19)
25243828	2166(DrugBank)	InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)
831616	23621(DrugBank)	InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1
17753820	5520(DrugBank)|5515(DrugBank)|5518(DrugBank)|5527(DrugBank)|5499(DrugBank)	InChI=1S/C20H33NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13,21H2,1-4H3,(H,22,23)/t14-,15+,16+,18+,19+/m1/s1
11987878	3326(DrugBank)	InChI=1S/C18H21ClO5/c19-17-13-10-12(20)8-6-4-2-1-3-5-7-9-24-18(23)16(13)14(21)11-15(17)22/h3,5,11,21-22H,1-2,4,6-10H2/b5-3+
4873	10723(DrugBank)|9990(DrugBank)|6560(DrugBank)|6557(DrugBank,TTD)|6558(DrugBank)|57468(DrugBank)	InChI=1S/ClH.K/h1H;/q;+1/p-1
5745	2908(DrugBank,KEGG)	InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
4395717	9453(DrugBank)	InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)
446134	5742(DrugBank)	InChI=1S/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m0/s1
25113157	2346(DrugBank)	InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1
23657800	1111(DrugBank)	InChI=1S/C17H22ClN5O3/c1-11(10-23(2)3)26-16-9-19-8-15(21-16)22-17(24)20-13-7-12(18)5-6-14(13)25-4/h5-9,11H,10H2,1-4H3,(H2,20,21,22,24)/t11-/m0/s1
10303232	2743(TTD)	InChI=1S/C20H17ClN2O3/c21-12-6-7-14-16(11-18(20(25)26)22-17(14)10-12)15-8-9-23(19(15)24)13-4-2-1-3-5-13/h1-7,10,18,22H,8-9,11H2,(H,25,26)/b16-15+
46937054	5550(DrugBank)	InChI=1S/C19H17ClFN3O3/c20-16-14-7-8-15(18(25)23-9-1-2-10-23)24(14)19(26)17(22-16)27-11-12-3-5-13(21)6-4-12/h3-8,15H,1-2,9-11H2/t15-/m0/s1
359	1312(KEGG)	InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
5329098	716(TTD)	InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
5287728	1432(DrugBank)	InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2
5282415	5737(DrugBank,KEGG)|5739(DrugBank,TTD)	InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1
2608	1017(DrugBank)	InChI=1S/C10H11N5O2S/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)
5281104	7421(DrugBank,KEGG,TTD)	InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1
445993	8565(DrugBank)	InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/t8-/m0/s1
23724939	2100(KEGG)|2099(KEGG)	InChI=1S/C28H31NO2.C4H6O6/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29;5-1(3(7)8)2(6)4(9)10/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2;1-2,5-6H,(H,7,8)(H,9,10)/t26-,28+;1-,2-/m11/s1
5311051	2908(KEGG)	InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
5494443	4129(DrugBank)	InChI=1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/t11-/m1/s1
10501876	3156(TTD)	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1/i24+2
46936317	54363(DrugBank)	InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12-,14-/m1/s1
11442891	9212(TTD)|6790(TTD)	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
5795	6323(KEGG)|6331(KEGG)|6261(KEGG)|6334(KEGG)|6262(KEGG)|6336(KEGG)|8645(KEGG)|6263(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H
11373270	7184(DrugBank)|3326(DrugBank)	InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)
5287870	1520(DrugBank)	InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1
60594	5972(DrugBank)	InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1
7054	4129(DrugBank)	InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
13922647	2937(DrugBank)	InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m0/s1
46936270	1431(DrugBank)	InChI=1S/C24H37F3N7O17P3S/c1-23(2,18(38)21(39)30-4-3-14(36)29-5-6-55-8-13(35)24(25,26)27)9-48-54(45,46)51-53(43,44)47-7-12-17(50-52(40,41)42)16(37)22(49-12)34-11-33-15-19(28)31-10-32-20(15)34/h10-12,16-18,22,37-38H,3-9H2,1-2H3,(H,29,36)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t12-,16+,17-,18-,22+/m0/s1
5282414	3269(KEGG,TTD)	InChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
132862	4846(TTD)	InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1
71300864	4311(TTD)	InChI=1S/C24H29N5O3.C24H29NO5.3Na.3H2O/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23;1-3-30-24(29)17(2)15-21(25-22(26)13-14-23(27)28)16-18-9-11-20(12-10-18)19-7-5-4-6-8-19;;;;;;/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28);4-12,17,21H,3,13-16H2,1-2H3,(H,25,26)(H,27,28);;;;3*1H2/q;;3*+1;;;/t22-;17-,21+;;;;;;/m01....../s1
46936851	279(DrugBank)	InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11+,12+,13-,14+,15-,16-,17+,18+,19+,20-,21-,22+,23-,24-,25+,26-,27+,28-,29-,30-,31-,32-,33+,34-,35+,36-,37+/m1/s1
66007	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C20H31NO.ClH/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21;/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2;1H
2763	5465(KEGG,TTD)	InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)
5288320	7498(DrugBank)	InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
6321225	4988(KEGG)	InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1
16129703	2147(KEGG)	InChI=1S/C287H440N80O110S6/c1-25-133(19)226-281(470)345-161(87-125(3)4)235(424)306-111-208(395)320-180(116-370)266(455)344-175(101-219(415)416)237(426)307-105-202(389)316-151(62-75-212(401)402)242(431)321-145(41-30-33-81-288)240(429)339-170(96-197(297)384)258(447)326-152(57-70-193(293)380)249(438)351-185(121-481-478-118-182-239(428)310-107-201(388)313-147(55-68-191(291)378)232(421)303-108-205(392)317-169(95-196(296)383)257(446)322-146(42-31-34-82-289)241(430)350-186(271(460)360-226)122-482-479-119-183(268(457)323-149(61-74-211(399)400)234(423)304-110-207(394)319-179(115-369)265(454)342-173(99-200(300)387)264(453)357-223(130(13)14)279(468)355-182)352-253(442)164(90-128(9)10)335-269(458)184-120-480-483-123-187(354-262(451)177(103-221(419)420)347-283(472)230(137(23)374)362-263(452)167(93-141-49-53-144(377)54-50-141)346-278(467)224(131(15)16)359-276(465)222(301)129(11)12)272(461)363-229(136(22)373)282(471)330-157(66-79-216(409)410)248(437)348-178(114-368)238(427)309-106-203(390)315-150(56-69-192(292)379)243(432)340-171(97-198(298)385)259(448)334-163(89-127(7)8)252(441)353-184)270(459)358-225(132(17)18)280(469)364-228(135(21)372)277(466)311-112-204(391)314-148(60-73-210(397)398)233(422)305-113-209(396)356-231(138(24)375)286(475)367-86-38-46-190(367)275(464)331-159(43-32-35-83-290)284(473)365-84-36-44-188(365)273(462)328-153(58-71-194(294)381)247(436)349-181(117-371)267(456)338-168(94-142-104-302-124-312-142)256(445)341-172(98-199(299)386)260(449)343-174(100-218(413)414)236(425)308-109-206(393)318-176(102-220(417)418)261(450)337-165(91-139-39-28-27-29-40-139)254(443)327-154(63-76-213(403)404)244(433)325-158(67-80-217(411)412)250(439)361-227(134(20)26-2)285(474)366-85-37-45-189(366)274(463)329-156(65-78-215(407)408)245(434)324-155(64-77-214(405)406)246(435)336-166(92-140-47-51-143(376)52-48-140)255(444)333-162(88-126(5)6)251(440)332-160(287(476)477)59-72-195(295)382/h27-29,39-40,47-54,104,124-138,145-190,222-231,368-377H,25-26,30-38,41-46,55-103,105-123,288-290,301H2,1-24H3,(H2,291,378)(H2,292,379)(H2,293,380)(H2,294,381)(H2,295,382)(H2,296,383)(H2,297,384)(H2,298,385)(H2,299,386)(H2,300,387)(H,302,312)(H,303,421)(H,304,423)(H,305,422)(H,306,424)(H,307,426)(H,308,425)(H,309,427)(H,310,428)(H,311,466)(H,313,388)(H,314,391)(H,315,390)(H,316,389)(H,317,392)(H,318,393)(H,319,394)(H,320,395)(H,321,431)(H,322,446)(H,323,457)(H,324,434)(H,325,433)(H,326,447)(H,327,443)(H,328,462)(H,329,463)(H,330,471)(H,331,464)(H,332,440)(H,333,444)(H,334,448)(H,335,458)(H,336,435)(H,337,450)(H,338,456)(H,339,429)(H,340,432)(H,341,445)(H,342,454)(H,343,449)(H,344,455)(H,345,470)(H,346,467)(H,347,472)(H,348,437)(H,349,436)(H,350,430)(H,351,438)(H,352,442)(H,353,441)(H,354,451)(H,355,468)(H,356,396)(H,357,453)(H,358,459)(H,359,465)(H,360,460)(H,361,439)(H,362,452)(H,363,461)(H,364,469)(H,397,398)(H,399,400)(H,401,402)(H,403,404)(H,405,406)(H,407,408)(H,409,410)(H,411,412)(H,413,414)(H,415,416)(H,417,418)(H,419,420)(H,476,477)/t133-,134-,135+,136+,137+,138+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-/m0/s1
5494414	1017(DrugBank)	InChI=1S/C19H26N6O2/c1-4-14(10-26)22-19-23-17(20-9-13-7-5-6-8-15(13)27)16-18(24-19)25(11-21-16)12(2)3/h5-8,11-12,14,26-27H,4,9-10H2,1-3H3,(H2,20,22,23,24)/t14-/m1/s1
9904	367(KEGG,TTD)	InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1
984	1622(DrugBank)|6010(DrugBank)	InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3
23700	28(DrugBank)|6675(DrugBank)|2582(DrugBank)|2135(DrugBank)	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1
3372	1813(DrugBank,KEGG,TTD)|801(DrugBank)|808(DrugBank)|805(DrugBank)|1812(DrugBank)	InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
60168	1144(KEGG)|1140(KEGG)|1134(KEGG)|1145(KEGG)|1146(KEGG)	InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2
4797	7167(DrugBank)	InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
46937133	836(DrugBank)	InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1
6857690	3832(DrugBank)	InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1
172469	1728(DrugBank)|2950(DrugBank)	InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-16-7-3-4-8-19(16)49(40,41)42)37-29(36-27)34-17-10-9-13(11-20(17)50(43,44)45)32-18-12-21(51(46,47)48)24(31)23-22(18)25(38)14-5-1-2-6-15(14)26(23)39/h1-12,32H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)
63002	3269(KEGG)	InChI=1S/C32H39NO4.ClH/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27;/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36);1H
11560856	4233(DrugBank)	InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
6917787	152(KEGG)|147(KEGG)|146(KEGG)|151(KEGG)|148(KEGG)|150(KEGG)	InChI=1S/C19H27N5.ClH/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19;/h2-3,6-7H,4-5,8-15H2,1H3;1H
446556	2618(KEGG)|7298(KEGG)	InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
46936755	2950(DrugBank)	InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1
42617944	1723(DrugBank)	
5326870	1432(DrugBank)	InChI=1S/C19H18FN3O2/c20-15-9-14(11-17(12-15)23-5-7-25-8-6-23)19(24)22-16-1-2-18-13(10-16)3-4-21-18/h1-4,9-12,21H,5-8H2,(H,22,24)
5284570	4988(DrugBank,KEGG)|4986(DrugBank)|4985(DrugBank,TTD)	InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/t10-,11+,16-,17-/m0/s1
46936776	5972(DrugBank)	InChI=1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m1/s1
6048	152(KEGG)|147(KEGG)|146(KEGG)|151(KEGG)|148(KEGG)|150(KEGG)	InChI=1S/C10H12N2.ClH/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;/h1-5H,6-8H2,(H,11,12);1H
87031	1017(DrugBank)	InChI=1S/C10H9NO3S/c11-15(13,14)10-6-2-3-7-8(10)4-1-5-9(7)12/h1-6,12H,(H2,11,13,14)
23725087	4160(TTD)	InChI=1S/C50H68N14O10/c1-3-4-16-35(57-30(2)65)43(67)62-40-26-42(66)54-20-11-10-18-37(49(73)74)59-46(70)39(25-32-27-56-34-17-9-8-15-33(32)34)61-44(68)36(19-12-21-55-50(51)52)58-45(69)38(24-31-13-6-5-7-14-31)60-48(72)41(63-47(40)71)28-64-23-22-53-29-64/h5-9,13-15,17,22-23,27,29,35-41,56H,3-4,10-12,16,18-21,24-26,28H2,1-2H3,(H,54,66)(H,57,65)(H,58,69)(H,59,70)(H,60,72)(H,61,68)(H,62,67)(H,63,71)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
441404	367(KEGG)	InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
24832022	3320(DrugBank)	InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)
447911	7376(DrugBank)	InChI=1S/C11H8F9NO/c12-8(13,14)5-21-7-3-1-6(2-4-7)9(22,10(15,16)17)11(18,19)20/h1-4,21-22H,5H2
14148199	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1
62886	1144(KEGG)|1135(DrugBank)|1140(KEGG)|1134(KEGG)|1145(KEGG)|1146(KEGG)	InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43-,54-,55-;;/m1../s1
5388962	1636(KEGG,TTD)	InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1
2712	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3
51081	7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)
441333	154(KEGG)	InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)
219021	7124(TTD)	InChI=1S/C59H105N17O11/c1-7-13-22-40(51(81)68-36-48(78)69-47(49(61)79)35-37-29-31-38(77)32-30-37)71-53(83)42(24-15-9-3)73-55(85)44(26-17-11-5)75-57(87)46(28-20-34-67-59(64)65)76-56(86)45(27-18-12-6)74-54(84)43(25-16-10-4)72-52(82)41(23-14-8-2)70-50(80)39(60)21-19-33-66-58(62)63/h29-32,39-47,77H,7-28,33-36,60H2,1-6H3,(H2,61,79)(H,68,81)(H,69,78)(H,70,80)(H,71,83)(H,72,82)(H,73,85)(H,74,84)(H,75,87)(H,76,86)(H4,62,63,66)(H4,64,65,67)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m1/s1
198334	11255(KEGG)|3269(KEGG)	InChI=1S/C8H12N2.2CH4O3S/c1-9-7-5-8-4-2-3-6-10-8;2*1-5(2,3)4/h2-4,6,9H,5,7H2,1H3;2*1H3,(H,2,3,4)
3647	6559(KEGG)|762(DrugBank)|3778(DrugBank)|771(DrugBank)|759(DrugBank)|476(DrugBank)|760(DrugBank)|6557(DrugBank,TTD)|768(DrugBank)	InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
2281	5644(DrugBank)	InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
60830	1131(TTD)	InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1
24963033	1017(DrugBank)	InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)
6883	4881(DrugBank)	InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1
24820112	1990(DrugBank)	InChI=1S/C11H14N2O4/c14-9(10(15)16)7-13-11(17)12-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7H2,(H,15,16)(H2,12,13,17)/t9-/m1/s1
10114	3290(KEGG)	InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
91276	3274(KEGG)	InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)
83823	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C18H23NO.C6H8O7/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-12,18H,13-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
24905153	6714(DrugBank)	InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20)
25271577	2147(DrugBank)	InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1
6918140	5739(KEGG)	InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m0/s1
16132416	4881(DrugBank)	InChI=1S/C145H234N52O44S3/c1-11-72(6)112-137(238)171-60-106(208)172-73(7)113(214)177-86(40-41-103(146)205)122(223)190-95(63-198)116(217)170-61-108(210)175-88(51-70(2)3)114(215)169-62-109(211)176-100(133(234)187-92(56-104(147)206)127(228)193-97(65-200)130(231)186-91(54-77-27-16-13-17-28-77)126(227)180-82(31-20-45-163-142(153)154)119(220)189-94(139(240)241)55-78-36-38-79(204)39-37-78)68-243-244-69-101(134(235)185-90(53-76-25-14-12-15-26-76)115(216)168-58-105(207)167-59-107(209)174-80(29-18-43-161-140(149)150)117(218)182-87(42-50-242-10)123(224)188-93(57-110(212)213)128(229)181-85(124(225)196-112)34-23-48-166-145(159)160)195-132(233)99(67-202)194-131(232)98(66-201)192-120(221)83(32-21-46-164-143(155)156)178-118(219)81(30-19-44-162-141(151)152)179-125(226)89(52-71(4)5)184-129(230)96(64-199)191-121(222)84(33-22-47-165-144(157)158)183-135(236)102-35-24-49-197(102)138(239)74(8)173-136(237)111(148)75(9)203/h12-17,25-28,36-39,70-75,80-102,111-112,198-204H,11,18-24,29-35,40-69,148H2,1-10H3,(H2,146,205)(H2,147,206)(H,167,207)(H,168,216)(H,169,215)(H,170,217)(H,171,238)(H,172,208)(H,173,237)(H,174,209)(H,175,210)(H,176,211)(H,177,214)(H,178,219)(H,179,226)(H,180,227)(H,181,229)(H,182,218)(H,183,236)(H,184,230)(H,185,235)(H,186,231)(H,187,234)(H,188,224)(H,189,220)(H,190,223)(H,191,222)(H,192,221)(H,193,228)(H,194,232)(H,195,233)(H,196,225)(H,212,213)(H,240,241)(H4,149,150,161)(H4,151,152,162)(H4,153,154,163)(H4,155,156,164)(H4,157,158,165)(H4,159,160,166)/t72-,73-,74-,75+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-/m0/s1
11954221	2908(KEGG)	InChI=1S/2C24H31FO6.H2O/c2*1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26;/h2*5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3;1H2/t2*13-,14-,16-,17-,19+,20+,22-,23-,24+;/m00./s1
23725088	6869(KEGG)	InChI=1S/C30H35F7N4O2.CH4O3S/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;1-5(2,3)4/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3;1H3,(H,2,3,4)/t19-,25+,27+;/m1./s1
447956	890(DrugBank)|1017(DrugBank)	InChI=1S/C9H10N4S/c1-5-8(14-6(2)12-5)7-3-4-11-9(10)13-7/h3-4H,1-2H3,(H2,10,11,13)
23724780	3269(KEGG)	InChI=1S/C21H26ClNO.C4H4O4/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2;5-3(6)1-2-4(7)8/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,21?;/m1./s1
194777	4312(DrugBank)|4317(DrugBank)	InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
5578	7298(DrugBank)|1719(DrugBank,TTD)|64146(TTD)	InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
11557063	5176(TTD)	InChI=1S/C20H22N8O5.C18H19IN6O4/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t13-;12-,13+,14-,18+/m00/s1
46936665	1854(DrugBank)	InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8-/m1/s1
23724511	7155(KEGG)|7153(KEGG)	InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32?/m0/s1
25113125	2147(DrugBank)	InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1
6857691	2160(DrugBank)	InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
11291	3269(DrugBank,KEGG,TTD)	InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3
26388	1813(KEGG)	InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
12207008	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C16H15ClN2.ClH/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19;/h2-8,11H,9-10H2,1H3;1H
6444692	2064(TTD)|1956(TTD)	InChI=1S/C25H23F3N4O2/c26-25(27,28)21-9-4-20(5-10-21)8-13-24-30-22(18-34-24)17-33-23-11-6-19(7-12-23)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
23671691	4306(KEGG)	InChI=1S/C22H30O4.K/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21,26)12-8-19(24)25;/h3-4,13,16-18,26H,5-12H2,1-2H3,(H,24,25);/q;+1/p-1/t16-,17+,18+,20+,21+,22-;/m1./s1
11641515	2159(TTD)	InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1
133107	1815(TTD)	InChI=1S/C20H27N3O/c1-3-24-19-10-7-13-21-20(19)22(2)18-11-14-23(15-12-18)16-17-8-5-4-6-9-17/h4-10,13,18H,3,11-12,14-16H2,1-2H3
8058	5644(DrugBank)|51228(DrugBank)	InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
30131	4988(KEGG)	InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1
9887303	5916(DrugBank)	InChI=1S/C26H27NO3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27-30)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,30H,11-12H2,1-4H3,(H,28,29)/b27-23-
5462347	4988(KEGG)	InChI=1S/C17H19NO3.ClH/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;/h2,4,10-11,16,19H,3,5-8H2,1H3;1H/t10-,11+,16-,17-;/m0./s1
9884833	4889(TTD)	InChI=1S/C21H25N3O2/c1-14(2)24-18-7-5-4-6-16(18)20-15(3)17(8-9-19(20)24)22-21(25)23-10-12-26-13-11-23/h4-9,14H,10-13H2,1-3H3,(H,22,25)
5289288	58(DrugBank)	InChI=1S/C28H25N3O5/c1-29(2)16-5-9-20-23(14-16)36-24-15-17(30(3)4)6-10-21(24)27(20)19-8-7-18(13-22(19)28(34)35)31-25(32)11-12-26(31)33/h5-9,11-15H,10H2,1-4H3,(H,34,35)
10360683	367(KEGG)	InChI=1S/C24H32O2/c1-23-13-11-17(25)15-16(23)7-8-19-20-9-10-22(26-18-5-3-4-6-18)24(20,2)14-12-21(19)23/h5,11,13,15,19-22H,3-4,6-10,12,14H2,1-2H3/t19-,20-,21-,22-,23-,24-/m0/s1
11526696	2693(TTD)	InChI=1S/C30H39FN4O4/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36)/t19-,20-,25-,27+/m1/s1
5494385	1803(DrugBank)	InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1
44151801	2798(DrugBank)	InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66-,67+,68?/m1/s1
46936299	5644(DrugBank)	InChI=1S/C25H22N4O6/c1-35-20-5-3-2-4-14(20)16-8-13(15(25(33)34)11-21(30)31)9-17(22(16)32)24-28-18-7-6-12(23(26)27)10-19(18)29-24/h2-10,15,28-29H,11H2,1H3,(H3,26,27)(H,30,31)(H,33,34)/p-2/b24-17-/t15-/m1/s1
46936573	5644(DrugBank)	InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m1/s1
448974	3320(DrugBank)	InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
46937081	1513(DrugBank)	InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3
23647652	890(DrugBank)|1017(DrugBank)	InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-
24882195	1723(DrugBank)	InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
50224	2798(KEGG)	InChI=1S/C60H86N16O13.C2H4O2/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40;1-2(3)4/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65);1H3,(H,3,4)/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1
44144379	1719(DrugBank)	InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1
65241	5837(DrugBank)	InChI=1S/FH2O3P/c1-5(2,3)4/h(H2,2,3,4)/p-2
46937120	1432(DrugBank)	InChI=1S/C23H25ClFN3O3/c24-22-4-3-19(11-17(22)15-31-21-2-1-5-26-14-21)27-23(29)16-10-18(25)13-20(12-16)28-6-8-30-9-7-28/h1-5,10-11,14,18,20H,6-9,12-13,15H2,(H,27,29)/t18-,20-/m0/s1
193613	4255(DrugBank)	InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
14743	367(KEGG)	InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1
448055	5142(DrugBank)|5144(DrugBank)	InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1
15547703	9520(TTD)	InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1
130565	495(TTD)	InChI=1S/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/q2*-1;+2;;;
5282138	778(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)|774(KEGG,TTD)	InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3/b11-8+
5965	590(DrugBank)|43(DrugBank,KEGG,TTD)	InChI=1S/C32H52N4O4.2BrH/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8;;/h17-22,25-26H,9-16,23-24H2,1-8H3;2*1H/q+2;;/p-2
3348	3269(DrugBank,KEGG,TTD)	InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36)
25080282	2798(KEGG)	InChI=1S/C64H82N18O13.C2H4O2/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44;1-2(3)4/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69);1H3,(H,3,4)/t44-,45-,46-,47-,48+,49-,50-,51-,52-;/m0./s1
5289321	1017(DrugBank)	InChI=1S/C22H23N3O5S/c1-22(28)16-4-2-3-5-18(16)23-20(22)19-15-12-14(6-7-17(15)24-21(19)27)31(29,30)25-10-8-13(26)9-11-25/h2-7,12-13,23,26,28H,8-11H2,1H3,(H,24,27)/b20-19-/t22-/m0/s1
5284592	1269(DrugBank)|1268(DrugBank,KEGG)	InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1
125564	1813(TTD)|3356(TTD)	InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
16623	2908(KEGG)	InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1
5496599	760(DrugBank)	InChI=1S/C19H21N3O3S/c1-2-13(15-5-8-18-16(11-15)9-10-21-18)12-22-19(23)14-3-6-17(7-4-14)26(20,24)25/h3-11,13,21H,2,12H2,1H3,(H,22,23)(H2,20,24,25)/t13-/m1/s1
3086682	6865(TTD)	InChI=1S/C45H60N10O14/c1-21(2)13-31(45(67)68)53-43(66)32-19-48-34(58)17-30(50-39(62)26(46)16-35(59)55-44-36(49-22(3)57)38(61)37(60)33(20-56)69-44)42(65)52-29(15-24-18-47-27-12-8-7-11-25(24)27)41(64)51-28(40(63)54-32)14-23-9-5-4-6-10-23/h4-12,18,21,26,28-33,36-38,44,47,56,60-61H,13-17,19-20,46H2,1-3H3,(H,48,58)(H,49,57)(H,50,62)(H,51,64)(H,52,65)(H,53,66)(H,54,63)(H,55,59)(H,67,68)/t26-,28-,29-,30-,31-,32-,33+,36+,37+,38+,44+/m0/s1
447536	6714(DrugBank)	InChI=1S/C8H8O5S/c9-8(10)7(14(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)(H,11,12,13)/t7-/m1/s1
3003	2908(TTD)	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
4849	6557(DrugBank,KEGG)|6558(KEGG)	InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
77999	5468(KEGG,TTD)	InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
68582	2100(KEGG)|2099(KEGG)	InChI=1S/C23H30O4S/c1-5-23(24)13-11-21-20-8-6-16-14-17(27-28(25,26)15(2)3)7-9-18(16)19(20)10-12-22(21,23)4/h1,7,9,14-15,19-21,24H,6,8,10-13H2,2-4H3/t19-,20-,21+,22+,23+/m1/s1
11483970	5468(DrugBank)	InChI=1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1
11672491	1813(DrugBank)|3356(DrugBank)	InChI=1S/2C25H34FN3O2.C4H6O6/c2*1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;5-1(3(7)8)2(6)4(9)10/h2*4-11,19,23H,12-18H2,1-3H3,(H,27,30);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
42627769	6868(DrugBank)	InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
110634	8654(DrugBank,KEGG,TTD)|5148(DrugBank)|5149(DrugBank)	InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
65494	4988(KEGG)	InChI=1S/C22H30N2O2S.C6H8O7/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,17H,3,11-16,18H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
11592154	1803(DrugBank)	InChI=1S/C17H19F6N3O2/c18-11-7-13(20)12(19)5-9(11)4-10(24)6-15(27)26-3-1-2-25-16(28)14(26)8-17(21,22)23/h5,7,10,14H,1-4,6,8,24H2,(H,25,28)/t10-,14-/m1/s1
46908929	2645(TTD)	InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
25134249	23621(DrugBank,TTD)	InChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)
11553058	3932(DrugBank)	InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)
177941	1241(TTD)	InChI=1S/C33H33FO6/c1-3-9-25-29(12-7-13-30(25)40-31-11-6-5-10-26(31)33(36)37)38-18-8-19-39-32-21-28(35)27(20-22(32)4-2)23-14-16-24(34)17-15-23/h5-7,10-17,20-21,35H,3-4,8-9,18-19H2,1-2H3,(H,36,37)
17749728	4233(DrugBank)	InChI=1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3
24941249	5347(DrugBank)	InChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1
2893	1066(DrugBank)|781(DrugBank)	InChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
5288371	1725(DrugBank)	InChI=1S/C8H22N4/c9-6-4-2-1-3-5-7-12-8(10)11/h8,12H,1-7,9-11H2
5282181	7421(DrugBank,KEGG)|1594(DrugBank)	InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1
42598643	2064(TTD)	InChI=1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)
9868037	3791(TTD)|3815(TTD)	InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)
11610553	10846(DrugBank)	InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)
9848159	2475(TTD)	InChI=1S/C20H24F2N4O.3ClH/c1-14-2-3-15(13-26-8-6-23-7-9-26)10-19(14)25-20(27)12-24-16-4-5-17(21)18(22)11-16;;;/h2-5,10-11,23-24H,6-9,12-13H2,1H3,(H,25,27);3*1H
5281107	7421(TTD)	InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
7020128	5770(DrugBank)|8565(DrugBank)	InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1
57336745	2475(TTD)|5294(TTD)	InChI=1S/C28H25F3N6O2.C4H4O4/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36;5-3(6)1-2-4(7)8/h3-8,13-16,32H,9-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
5912039	43(DrugBank)	InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+
3052762	3360(KEGG)	InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)
110635	8654(DrugBank,KEGG,TTD)|50940(DrugBank)	InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
5280962	5621(DrugBank)|23569(DrugBank)	
5311181	5739(KEGG)	InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
46936387	10007(DrugBank)	InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4-,5+,6+/m1/s1
17754173	4314(DrugBank)	InChI=1S/C13H19N3O6S/c1-21-10-3-5-11(6-4-10)23(19,20)16-8-9(15-22-2)7-12(16)13(17)14-18/h3-6,9,12,15,18H,7-8H2,1-2H3,(H,14,17)/t9-,12+/m0/s1
46937042	1803(DrugBank)	InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19+/m0/s1
46936846	7097(DrugBank)|7518(DrugBank)|22820(DrugBank)|4846(DrugBank)	InChI=1S/C5H12AsNO2S/c1-6(2)10-3-4(7)5(8)9/h4H,3,7H2,1-2H3,(H,8,9)/t4-/m1/s1
8076	126(DrugBank)	InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
46936899	2948(DrugBank)|2739(DrugBank)|2950(DrugBank)|2953(DrugBank)|2938(DrugBank)	InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12+/m0/s1
5326826	2100(DrugBank)	InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,14,16-17H/b13-9-
9543487	2147(DrugBank)	InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1
170361	1141(KEGG)|1137(KEGG,TTD)	InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2
456214	6195(DrugBank)|6714(DrugBank)|1456(DrugBank)	InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
5756	2100(DrugBank,KEGG)|2099(DrugBank,KEGG,TTD)	InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
9894349	6869(TTD)	InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m1/s1
16122634	5566(DrugBank)|5569(DrugBank)	InChI=1S/C12H15N3/c1-9-12(8-14-15-9)11-4-2-10(3-5-11)6-7-13/h2-5,8H,6-7,13H2,1H3,(H,14,15)
128564	4312(DrugBank)	InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
6918837	3065(TTD)	InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
10039403	4314(DrugBank)	InChI=1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)
11626560	6098(TTD)|238(KEGG)|4233(TTD)	InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
46936763	4842(DrugBank)	InChI=1S/C9H19N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/p+1/t7-/m1/s1
8280	8913(TTD)|8911(DrugBank,TTD)	InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3
163091	1813(TTD)|3356(TTD)	InChI=1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/t14-,15-/m1/s1
446195	1491(DrugBank)	InChI=1S/C10H7ClN2O3S/c11-7-3-1-2-6(4-7)9-12-10(16-13-9)17-5-8(14)15/h1-4H,5H2,(H,14,15)
5311412	2908(KEGG)|866(TTD)	InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1
46936777	60490(DrugBank)	InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5+/t9-/m0/s1
16122632	5566(DrugBank)|5569(DrugBank)	InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1
10339710	1017(DrugBank)	InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14/h1-10,12,21H,11H2
45375953	2475(TTD)	InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
193512	760(DrugBank)	InChI=1S/C6H7N2O2S.Hg/c7-5-1-3-6(4-2-5)11(8,9)10;/h1,3-4H,7H2,(H2,8,9,10);
443368	6323(DrugBank)|6334(DrugBank)|6326(DrugBank)|6328(DrugBank)	InChI=1S/C11H16N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-19H,1H2,(H3,12,13,14)/q-1/p+1/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1
4116	2564(DrugBank)|4535(DrugBank)|2561(DrugBank)|27032(DrugBank)|2565(DrugBank)|2566(DrugBank)|55879(DrugBank)|513(DrugBank)|2554(DrugBank,TTD)|2563(DrugBank)|2890(DrugBank)|2562(DrugBank)|2559(DrugBank)|2568(DrugBank)|2556(DrugBank)|3736(DrugBank)|2560(DrugBank)|2555(DrugBank)|2558(DrugBank)|2741(DrugBank)|2557(DrugBank)|2567(DrugBank)	InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3
9821849	1586(KEGG)	InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
130904	5241(DrugBank)	InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1
172997	3067(TTD)	InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
17758361	2147(DrugBank)	InChI=1S/C21H20N4O/c1-14-3-2-4-17(11-14)20(26)18-9-10-24-19(12-18)25-13-15-5-7-16(8-6-15)21(22)23/h2-12H,13H2,1H3,(H3,22,23)(H,24,25)
54677470	5743(KEGG)	InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
5702214	1813(KEGG)	InChI=1S/C15H24N2O4S.ClH/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3;/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18);1H
11348631	1111(DrugBank)	InChI=1S/C16H17ClN4O3/c17-11-4-5-13-12(8-11)19-16(22)21-14-9-18-10-15(20-14)24-7-3-1-2-6-23-13/h4-5,8-10H,1-3,6-7H2,(H2,19,20,21,22)
19610426	3351(KEGG)|3352(KEGG)	InChI=1S/2C15H19N5.H2O4S.H2O/c2*1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;1-5(2,3)4;/h2*3-4,7-8,10-11,17H,5-6,9H2,1-2H3;(H2,1,2,3,4);1H2
36688409	5409(DrugBank)	InChI=1S/C9H10F3NO/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-4,8,14H,5,13H2/t8-/m0/s1
4058	6531(DrugBank)|2902(DrugBank)|1128(DrugBank)|1132(DrugBank)|4988(DrugBank,KEGG)|2904(DrugBank)|4986(DrugBank)|6532(DrugBank)|2905(DrugBank)|1133(DrugBank)|2906(DrugBank)|2903(DrugBank)|1129(DrugBank)|6530(DrugBank)|1131(DrugBank)	InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
11479259	203068(TTD)	InChI=1S/C32H58N6O5.ClH/c1-19(2)24(33-28(40)25(20(3)4)35(10)11)30(42)36(12)26(21(5)6)31(43)38-18-14-16-23(38)29(41)37-17-13-15-22(37)27(39)34-32(7,8)9;/h19-26H,13-18H2,1-12H3,(H,33,40)(H,34,39);1H/t22-,23-,24-,25-,26-;/m0./s1
56654642	3065(TTD)	InChI=1S/C20H25N3O2/c1-15-10-12-16(13-11-15)20(25)22-14-6-2-3-9-19(24)23-18-8-5-4-7-17(18)21/h4-5,7-8,10-13H,2-3,6,9,14,21H2,1H3,(H,22,25)(H,23,24)
21121303	495(KEGG)|496(KEGG)	InChI=1S/2C17H18N3O3S.Mg.3H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;/h2*5-8H,9H2,1-4H3;;3*1H2/q2*-1;+2;;;/t2*24-;;;;/m00..../s1
3052776	596(DrugBank)|4129(DrugBank,KEGG,TTD)	InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1
5282054	2194(DrugBank)	InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
14205264	5515(DrugBank)|5518(DrugBank)|5527(DrugBank)	InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1
9600421	3938(DrugBank)	InChI=1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-
197066	3269(KEGG)	InChI=1S/C16H21N3.C6H8O7/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
13342	10383(TTD)	InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
16048656	495(KEGG)|496(KEGG)	InChI=1S/2C17H18N3O3S.4H2O.Sr/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;;;/h2*5-8H,9H2,1-4H3;4*1H2;/q2*-1;;;;;+2/t2*24-;;;;;/m00...../s1
27522	43(KEGG)	InChI=1S/C22H32N4O4.2BrH/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20;;/h9-14,17-18H,5-8,15-16H2,1-4H3;2*1H/q+2;;/p-2
42609626	152(KEGG)|147(KEGG)|146(KEGG)|151(KEGG)|148(KEGG)|150(KEGG)	InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-2-4-8(11)5-3-7;/h2-5,9-12H,6H2,1H3;1H
108156	2760(DrugBank)	InChI=1S/C26H54NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h26H,6-24H2,1-5H3/t26-/m1/s1
446275	760(DrugBank)	InChI=1S/C6H5F2NO2S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3H,(H2,9,10,11)
44148935	3061(TTD)	InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27?/m0/s1
11494412	4233(TTD)	InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1
5288017	1017(DrugBank)	InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)
5284439	778(KEGG)|1376(KEGG)|1375(KEGG)|1374(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)|126129(KEGG)	InChI=1S/C19H35N.C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18;5-3(6)1-2-4(7)8/h16-20H,1-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
53297460	5241(KEGG)	InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27?,28-/m0/s1
16124208	9212(TTD)	InChI=1S/C28H32N4O3S/c1-5-36(34,35)21-8-6-7-19(14-21)23-15-22(28(33)30-20-9-11-32(4)12-10-20)18(3)26-25(23)24-13-17(2)16-29-27(24)31-26/h6-8,13-16,20H,5,9-12H2,1-4H3,(H,29,31)(H,30,33)
5702285	154(KEGG)	InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H
2911	1128(DrugBank,TTD)	InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
6918081	152(KEGG)|151(KEGG)|150(KEGG)	InChI=1S/C13H16N2.ClH/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13;/h4-8,11H,1-3H3,(H,14,15);1H/t11-;/m0./s1
5828196	1017(DrugBank)	InChI=1S/C14H10N2O5S2/c15-23(19,20)10-4-1-8(2-5-10)11-6-3-9(21-11)7-12-13(17)16-14(18)22-12/h1-7H,(H2,15,19,20)(H,16,17,18)/b12-7-
9892540	10280(TTD)|3350(TTD)	InChI=1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3
71412	155(KEGG)|154(KEGG)|147(KEGG)|146(KEGG)|153(KEGG)|148(KEGG)	InChI=1S/C19H24N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24);1H
8584	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19-;/m1./s1
447466	217(DrugBank)	InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
6420009	2100(KEGG)|2099(KEGG)	InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25+;
49800073	1803(KEGG)	InChI=1S/C18H25N3O2.ClH/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1
5327155	5770(DrugBank)	InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m1/s1
63013	4988(KEGG)	InChI=1S/C16H25NO2.ClH/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3;/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3;1H/t14-,16+;/m1./s1
46174078	4988(KEGG)	InChI=1S/C18H23NO3.CHNS/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2-1-3/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;3H/t11-,12+,13-,17-,18-;/m0./s1
23724959	1584(KEGG)	InChI=1S/C14H14N2O.2C4H6O6/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11;2*5-1(3(7)8)2(6)4(9)10/h3-10H,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t;2*1-,2-/m.11/s1
10062702	1456(DrugBank)	InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)/p+1
4630909	1432(DrugBank)	InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)
23663992	3156(KEGG)	InChI=1S/C26H34FNO5.Na/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4;/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32);/q;+1/p-1/b11-10+;/t19-,20-;/m1./s1
216457	1128(DrugBank)|1132(DrugBank)|1133(DrugBank)|1129(DrugBank)|1131(DrugBank,TTD)	InChI=1S/C23H26N2O2.C4H6O4/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;5-3(6)1-2-4(7)8/h1-9,18,21-22H,10-16H2;1-2H2,(H,5,6)(H,7,8)/t21-,22-;/m0./s1
46936575	4830(DrugBank)	InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1
3658	3269(DrugBank,KEGG,TTD)	InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2
44516822	673(KEGG)	InChI=1S/C23H20F3N5O2S2.CH4O3S/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25;1-5(2,3)4/h4-11,31H,1-3H3,(H2,27,28,29);1H3,(H,2,3,4)
46936302	2821(DrugBank)	InChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/t2-,3+,4+/m0/s1
446505	4317(DrugBank)	InChI=1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)
10101	2902(KEGG)|2904(KEGG)|2905(KEGG)|2906(KEGG)|2903(KEGG)	InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
46936401	3939(DrugBank)|683(DrugBank)	InChI=1S/C17H23N5O14P2/c23-10-7(3-32-37(28,29)36-38(30,31)33-4-8-11(24)13(26)17(27)35-8)34-16(12(10)25)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-27H,3-4H2,(H,28,29)(H,30,31)/t7-,8+,10-,11+,12+,13-,16+,17-/m0/s1
107969	1901(KEGG)|1814(TTD)	InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H
3779	155(DrugBank,KEGG)|5295(DrugBank)|154(DrugBank,KEGG)|5296(DrugBank)|153(DrugBank,KEGG)|8503(DrugBank)|5594(DrugBank)	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3
5724	231(DrugBank,TTD)	InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
2769	3360(KEGG,TTD)	InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)
35329	154(KEGG)	InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)
6060	1139(KEGG)|55584(KEGG)|1144(KEGG)|1128(KEGG)|1141(KEGG)|8973(KEGG)|1132(KEGG)|1135(KEGG)|1140(KEGG)|1134(KEGG)|1137(KEGG)|1138(KEGG)|57053(KEGG)|1142(KEGG)|1133(KEGG)|1145(KEGG)|1146(KEGG)|1136(KEGG)|1129(KEGG)|1131(KEGG)|1143(KEGG)	InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
447066	3558(DrugBank)	InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1
64150	2902(KEGG)|2904(KEGG)|2903(KEGG)	InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H
24963048	208(DrugBank)|2932(DrugBank)	InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1
516892	8912(TTD)|3752(TTD)	InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
5282395	2798(KEGG)	InChI=1S/C55H75N17O13.2ClH/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36;;/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60);2*1H
24894158	1859(DrugBank)	InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1
263366	1803(DrugBank)	InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2
4992	3269(KEGG,TTD)	InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
46936371	5207(DrugBank)	InChI=1S/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4-,5-,6-/m0/s1
1125	7166(DrugBank)|5053(DrugBank)|7054(DrugBank)|4846(DrugBank)	InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)
39371	4988(KEGG)	InChI=1S/C23H31NO2.ClH/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,18,22H,6,17H2,1-5H3;1H/t18-,22-;/m0./s1
11428356	367(DrugBank)	InChI=1S/C15H13ClF3N3O2/c1-7-9(3-2-8(6-20)11(7)16)21-14-22-5-4-10(23)12(22)13(24-14)15(17,18)19/h2-3,10,12-13,23H,4-5H2,1H3/t10-,12-,13+/m0/s1
448062	5644(DrugBank)	InChI=1S/C31H31N5O/c1-20(32)35-14-12-25(13-15-35)37-26-10-11-28-27-4-2-3-5-29(27)36(30(28)18-26)19-21-6-7-22-8-9-23(31(33)34)17-24(22)16-21/h2-11,16-18,25,32H,12-15,19H2,1H3,(H3,33,34)
6126	1131(DrugBank,TTD)	InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
25262965	2475(TTD)	InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1
1548972	3156(KEGG)	InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m0/s1
56603666	241(TTD)	InChI=1S/C17H17N3O3S/c1-24-11-15-16(22)14-8-13(9-19-17(14)20(15)6-7-21)23-10-12-4-2-3-5-18-12/h2-5,7-9,22H,6,10-11H2,1H3
11840927	5091(DrugBank)	InChI=1S/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1
123631	1956(DrugBank,KEGG,TTD)	InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
71992	1636(TTD)	InChI=1S/C20H26N2O5S/c1-13(12-28-14(2)23)19(25)22-10-6-9-17(22)18(24)21-16(20(26)27)11-15-7-4-3-5-8-15/h3-5,7-8,13,16-17H,6,9-12H2,1-2H3,(H,21,24)(H,26,27)/t13-,16+,17+/m1/s1
173612	3269(KEGG)	InChI=1S/C25H27ClN2.2ClH.H2O/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;;/h2-13,18,25H,14-17,19H2,1H3;2*1H;1H2
5492624	4988(KEGG)	InChI=1S/C18H23NO3.C4H6O6/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;5-1(3(7)8)2(6)4(9)10/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-,12+,13-,17-,18-;1-,2-/m01/s1
64627	134(DrugBank,TTD)	InChI=1S/C20H28N4O2/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12/h12-14H,3-11H2,1-2H3,(H,21,22)
21788	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C20H35NO2/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18/h18H,1-17H2
3947	6532(KEGG)|6530(KEGG)	InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3
71301143	2925(TTD)	InChI=1S/C24H30N4O4S/c1-17(2)23-26-24(32-27-23)28-13-10-18(11-14-28)12-15-31-20-6-9-22(25-16-20)19-4-7-21(8-5-19)33(3,29)30/h4-9,16-18H,10-15H2,1-3H3
5311066	2908(DrugBank,KEGG)	InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1
6468	10280(DrugBank)|116443(DrugBank)	InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
42890	7155(KEGG,TTD)|7153(DrugBank,KEGG,TTD)	InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
3883	495(DrugBank,KEGG,TTD)|496(KEGG)	InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)
129228	2915(DrugBank)|6335(DrugBank)	InChI=1S/C10H8F2N4O/c11-7-2-1-3-8(12)6(7)4-16-5-9(10(13)17)14-15-16/h1-3,5H,4H2,(H2,13,17)
160355	1017(TTD)	InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
16683028	5465(KEGG)	InChI=1S/2C10H11ClO3.Al.H2O/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;;/h2*3-6H,1-2H3,(H,12,13);;1H2/q;;+2;/p-2
6420129	5409(DrugBank)	InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10+/m0/s1
6540289	5599(DrugBank)|9479(DrugBank)	InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
439825	54677(DrugBank)	InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m0/s1
6211	2554(TTD)	InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
636362	7155(KEGG)|7153(KEGG)	InChI=1S/C26H27NO9.ClH/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31;/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3;1H/t10-,15-,16-,17-,21+,26-;/m0./s1
46936741	1513(DrugBank)	InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m1/s1
132519	10863(DrugBank)	InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
46936957	645(DrugBank)	InChI=1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-15,34-35H,7-12H2,1-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-13-,26-14-,29-15+
9568637	6261(KEGG)|6262(KEGG)|6263(KEGG)	InChI=1S/2C14H10N4O5.2Na.7H2O/c2*19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;;;;/h2*1-7H,8H2,(H,16,19,20);;;7*1H2/q;;2*+1;;;;;;;/p-2/b2*15-7+;;;;;;;;;
6914612	4124(DrugBank)	InChI=1S/C13H19NO3S/c1-18-13-9(10(15)11(16)12(13)17)14-7-8-5-3-2-4-6-8/h2-6,9-17H,7H2,1H3/t9-,10+,11+,12+,13+/m0/s1
5288795	10062(DrugBank)|6257(DrugBank)|10499(DrugBank)	InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1
8225	2100(KEGG)|2099(KEGG)	InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1
39562	2645(TTD)	InChI=1S/C15H10Cl2N2O2/c16-10-6-5-9(12(17)7-10)8-19-13-4-2-1-3-11(13)14(18-19)15(20)21/h1-7H,8H2,(H,20,21)
3775	1132(DrugBank)|1131(DrugBank)	InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26)/p+1
105075	3043(TTD)|3039(TTD)|3040(TTD)	InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)
23724783	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/2C17H23NO3.H2O4S.2H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);2*1H2/t2*13-,14+,15?,16-;;;/m11.../s1
46936889	7296(DrugBank)	InChI=1S/C9H19ClN3O5P/c1-4-17-19(16,18-5-2)8(3)11-9(14)13(12-15)7-6-10/h8H,4-7H2,1-3H3,(H,11,14)/t8-/m0/s1
46936735	2280(DrugBank)	InChI=1S/C52H76N2O13/c1-11-35-23-29(2)46(57)30(3)24-44(63-9)48-45(64-10)25-32(5)52(61,67-48)49(58)50(59)54-20-13-12-14-39(54)51(60)66-47(33(6)40(55)28-41(35)56)31(4)22-34-15-18-42(43(26-34)62-8)65-37-16-17-38-36(27-37)19-21-53(38)7/h16-17,19,21-23,27,30,32-35,39-40,42-48,55,57,61H,11-15,18,20,24-26,28H2,1-10H3/b29-23+,31-22+/t30-,32-,33+,34+,35+,39-,40-,42-,43-,44-,45-,46+,47+,48-,52-/m1/s1
5281075	5737(KEGG)	InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1
23653503	1360(DrugBank)	InChI=1S/C22H29N2O6P/c1-15(2)20(24-22(27)30-13-16-7-4-3-5-8-16)31(28,29)14-19(21(25)26)18-10-6-9-17(11-18)12-23/h3-11,15,19-20H,12-14,23H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t19-,20+/m0/s1
60921	185(DrugBank,TTD)	InChI=1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)
6741	2908(DrugBank,KEGG,TTD)	InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1
53357478	5347(TTD)	InChI=1S/C27H34F3N7O3/c1-35-10-8-16(9-11-35)32-24(38)18-12-22(40-3)20(13-19(18)28)33-26-31-14-21-23(34-26)37(17-6-4-5-7-17)15-27(29,30)25(39)36(21)2/h12-14,16-17H,4-11,15H2,1-3H3,(H,32,38)(H,31,33,34)
77992	3351(DrugBank,KEGG,TTD)|3352(DrugBank,KEGG,TTD)	InChI=1S/C14H17N3O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18)/t9-/m1/s1
36462	7155(DrugBank,KEGG)|7153(DrugBank,KEGG)	InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
5419	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)
5352019	203068(TTD)	InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35+,36+,37+,38-,40-,45+,46-,47+/m0/s1
46936946	5837(DrugBank)	InChI=1S/C14H18N2O7/c17-6-8-9(18)10(19)11(20)13(23-8)16-14(22)15-12(21)7-4-2-1-3-5-7/h1-5,8-11,13,17-20H,6H2,(H2,15,16,21,22)/t8-,9-,10+,11-,13-/m0/s1
9865587	1432(DrugBank)	InChI=1S/C20H20ClN5O2/c21-15-3-1-13(2-4-15)19-18(16-5-8-22-12-23-16)20(25-24-19)14-6-9-26(10-7-14)17(28)11-27/h1-5,8,12,14,27H,6-7,9-11H2,(H,24,25)
46936726	2739(DrugBank)|2938(DrugBank)	InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t12-,13+/m0/s1
8955	6820(DrugBank)	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
9887755	1803(TTD)	InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/t16-,17-,19-/m0/s1
444348	5315(DrugBank)	InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
2351	7134(DrugBank)|778(KEGG)|3768(KEGG)|5153(DrugBank)|8913(KEGG)|3764(KEGG)|801(DrugBank)|773(DrugBank)|9254(DrugBank)|8912(DrugBank,KEGG)|3741(KEGG)|808(DrugBank)|3752(KEGG)|3784(DrugBank,KEGG)|3757(KEGG)|805(DrugBank)|3762(KEGG)|476(DrugBank)|5136(DrugBank)|775(KEGG)|776(KEGG)|779(KEGG)|3760(KEGG)|3767(KEGG)|8911(KEGG)	InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
23647657	890(DrugBank)|1017(DrugBank)	InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6-
5282761	5467(DrugBank)	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
56841835	4881(KEGG)	InChI=1S/C143H244N50O42S4.C6H8O7/c1-13-76(10)112-137(232)189-99(68-199)131(226)188-98(67-198)130(225)187-97(66-197)129(224)186-96(65-196)117(212)166-59-105(202)169-90(52-72(2)3)114(209)163-61-107(204)171-100(132(227)177-83(32-19-22-44-146)124(219)190-111(75(8)9)136(231)184-91(53-73(4)5)127(222)175-84(34-24-46-159-141(151)152)121(216)174-85(35-25-47-160-142(153)154)122(217)185-94(139(234)235)55-78-57-157-71-167-78)69-238-239-70-101(172-108(205)62-165-116(211)95(64-195)170-106(203)60-162-113(208)87(38-39-103(148)200)181-135(230)110(74(6)7)191-126(221)89(41-51-237-12)179-120(215)82(31-18-21-43-145)180-134(229)102-37-27-49-193(102)138(233)79(147)63-194)133(228)182-92(54-77-28-15-14-16-29-77)115(210)164-58-104(201)168-80(33-23-45-158-140(149)150)118(213)173-81(30-17-20-42-144)119(214)178-88(40-50-236-11)123(218)183-93(56-109(206)207)128(223)176-86(125(220)192-112)36-26-48-161-143(155)156;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-16,28-29,57,71-76,79-102,110-112,194-199H,13,17-27,30-56,58-70,144-147H2,1-12H3,(H2,148,200)(H,157,167)(H,162,208)(H,163,209)(H,164,210)(H,165,211)(H,166,212)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,205)(H,173,213)(H,174,216)(H,175,222)(H,176,223)(H,177,227)(H,178,214)(H,179,215)(H,180,229)(H,181,230)(H,182,228)(H,183,218)(H,184,231)(H,185,217)(H,186,224)(H,187,225)(H,188,226)(H,189,232)(H,190,219)(H,191,221)(H,192,220)(H,206,207)(H,234,235)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-;/m0./s1
24801862	5602(DrugBank)	InChI=1S/C18H21N5/c1-22(14-7-3-2-4-8-14)18-19-11-10-15(21-18)16-13-20-17-9-5-6-12-23(16)17/h5-6,9-14H,2-4,7-8H2,1H3
123871	8639(DrugBank)	InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1
10186367	3676(TTD)	InChI=1S/C26H25BrN4O3/c27-21-22(26(23(21)32)10-2-1-3-11-26)31-20(25(33)34)14-16-4-6-18(7-5-16)30-24-19-15-28-12-8-17(19)9-13-29-24/h4-9,12-13,15,20,31H,1-3,10-11,14H2,(H,29,30)(H,33,34)/t20-/m0/s1
11005	5530(DrugBank)|5817(DrugBank)|801(DrugBank)|808(DrugBank)|375(DrugBank)|5566(DrugBank)|3630(DrugBank)|805(DrugBank)|2280(DrugBank)|25(DrugBank)|27095(DrugBank)|5534(DrugBank)|10455(DrugBank)|23643(DrugBank)|8648(DrugBank)|382(DrugBank)|2978(DrugBank)|7099(DrugBank)|3172(DrugBank)|5569(DrugBank)|2760(DrugBank)|5957(DrugBank)	InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
325003	154(KEGG)	InChI=1S/C22H32N2O6.H2O4S/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16;1-5(2,3)4/h5-8,11-12,21-30H,1-4,9-10,13-14H2;(H2,1,2,3,4)
65015	7852(DrugBank,KEGG,TTD)	InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
124093	7155(TTD)|7153(TTD)	InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1
19135	2100(KEGG)|2099(KEGG)	InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29+/m1/s1
2446	1813(KEGG)	InChI=1S/C14H22BrN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
25011728	2050(DrugBank)	InChI=1S/C17H14ClN5O4S/c18-12-4-5-13-16(27-9-26-13)15(12)22-14-6-7-20-17(23-14)21-10-2-1-3-11(8-10)28(19,24)25/h1-8H,9H2,(H2,19,24,25)(H2,20,21,22,23)
25220914	2147(DrugBank)	InChI=1S/C19H29N5O2/c1-12(2)10-15(20)19(26)24-9-3-4-16(24)18(25)23-11-13-5-7-14(8-6-13)17(21)22/h5-8,12,15-16H,3-4,9-11,20H2,1-2H3,(H3,21,22)(H,23,25)/t15-,16+/m1/s1
11430856	10280(TTD)|3350(TTD)	InChI=1S/C23H38N4O3S/c1-20(28)25-22-10-7-11-23(18-22)27-16-14-26(15-17-27)13-6-5-12-24-31(29,30)19-21-8-3-2-4-9-21/h7,10-11,18,21,24H,2-6,8-9,12-17,19H2,1H3,(H,25,28)
5284595	4988(KEGG)	InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1
23653533	5328(DrugBank)	InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)
7028	152(KEGG)|7124(DrugBank)|155(KEGG)|468(DrugBank)|122953(DrugBank)|3558(DrugBank)|6531(DrugBank)|11016(DrugBank)|467(DrugBank)|154(DrugBank,KEGG)|4772(DrugBank)|2353(DrugBank)|22809(DrugBank)|147(KEGG)|3725(DrugBank)|466(DrugBank)|6532(DrugBank)|146(KEGG)|153(DrugBank,KEGG)|22926(DrugBank)|151(KEGG)|1386(DrugBank)|148(DrugBank,KEGG)|6530(DrugBank)|150(DrugBank,KEGG)	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1
68551	3351(KEGG)|152(KEGG)|3354(KEGG)|3358(KEGG)|3355(KEGG)|3352(KEGG)|3350(KEGG)|147(KEGG)|146(KEGG)|3357(KEGG)|151(KEGG)|3356(KEGG)|148(KEGG)|150(KEGG)	InChI=1S/C18H20N2.ClH/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19;/h2-9,18H,10-13H2,1H3;1H
24883477	5836(DrugBank)	InChI=1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1
216325	7412(DrugBank)	InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)
466151	4312(TTD)|4316(TTD)|4313(TTD)	InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
5289415	4318(DrugBank)	InChI=1S/C8H15NO4/c1-6(2)3-7(8(11)12)4-9(13)5-10/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t7-/m1/s1
6918251	931(TTD)	InChI=1S/C12H10N4O2/c1-3-17-6-7-8(1)13-5-10-11(7)15-12(14-10)9-2-4-18-16-9/h2,4-5,16H,1,3,6H2/b12-9-
16417	367(TTD)	InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12?,13-,14?,15?,16+,20?,21?,22+/m1/s1
4021	596(TTD)	InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3
21145368	5770(DrugBank)	InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m0/s1
177336	3360(DrugBank)|3717(TTD)	InChI=1S/C22H31N3O2/c1-2-3-11-24-13-9-17(10-14-24)16-23-21(26)20-18-7-4-5-8-19(18)25-12-6-15-27-22(20)25/h4-5,7-8,17H,2-3,6,9-16H2,1H3,(H,23,26)
23690315	5743(KEGG)|5742(KEGG)	InChI=1S/C13H18O2.Na.2H2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);;2*1H2/q;+1;;/p-1
11349402	5409(DrugBank)	InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
5280363	5737(KEGG)	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
119607	5743(DrugBank,KEGG,TTD)	InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
46936278	6095(DrugBank)	InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1
441140	3859(DrugBank)	InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1
517557	1813(TTD)	InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)
4566	890(DrugBank)|1017(DrugBank)	InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
46174114	554(KEGG)|552(KEGG)|553(KEGG)	InChI=1S/C52H74N16O15S2.C2H4O2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37;1-2(3)4/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80);1H3,(H,3,4)/t31?,32-,33-,34-,35-,36-,37-,38-;/m0./s1
46936214	7531(DrugBank)	InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22+,23-,26+,27-,29+,30+,31+,32+,33-,34-,36+/m1/s1
50942	5141(KEGG)|5142(KEGG)|5143(KEGG)|134(KEGG)|5144(KEGG)	InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3
65014	7852(TTD)	InChI=1S/C28H54N8.8ClH/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;;;;;;;/h5-8,29-34H,1-4,9-26H2;8*1H
441325	3768(KEGG)|3764(KEGG)|3752(KEGG)|3784(KEGG)|3757(KEGG)|147(KEGG)|3762(KEGG)|146(KEGG)|5243(KEGG)|153(KEGG)|3760(KEGG)|3767(KEGG)|148(KEGG)	InChI=1S/C25H29I2NO3.ClH/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3;/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3;1H
46926360	8694(TTD)	InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)
11364421	5347(TTD)	InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1
5330197	2050(DrugBank)	InChI=1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)
46936968	1118(DrugBank)	InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5+,6-,7+,8-/m0/s1
53232	3683(DrugBank)|3066(DrugBank)|3156(DrugBank,KEGG,TTD)	InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
891831	760(DrugBank)	InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)
4456	43(DrugBank,KEGG,TTD)	InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
5152	154(DrugBank,KEGG,TTD)	InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
156320	1813(KEGG)|1812(KEGG)	InChI=1S/C17H25NO4.ClH/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4;/h6-7,10-12,18H,8-9H2,1-5H3;1H
16058617	1111(DrugBank)	InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,26,28,32H,1-3,8-9,13-14H2,(H,27,29,30)/b24-21-
71386	2908(KEGG)	InChI=1S/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19-,23-,24-,25-,26-/m0/s1
60857	3351(KEGG,TTD)|3352(KEGG,TTD)	InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
23640750	30814(DrugBank)	InChI=1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3
85466	1457(DrugBank)	InChI=1S/C14H10N2O4/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-4,17-18H,15-16H2
10219702	10039(DrugBank)	InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
24779674	1457(DrugBank)	InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)
656685	1813(KEGG)|3358(KEGG)|3357(KEGG)|3356(KEGG)	InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2
6852201	890(DrugBank)|1017(DrugBank)	InChI=1S/C23H32N6O4S/c30-13-4-11-24-12-14-34(31,32)19-9-7-18(8-10-19)27-23-28-21-20(25-16-26-21)22(29-23)33-15-17-5-2-1-3-6-17/h7-10,16-17,24,30H,1-6,11-15H2,(H2,25,26,27,28,29)
25134251	23621(DrugBank)	InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1
15159004	2908(KEGG)	InChI=1S/C33H43FO7/c1-19-15-25-24-12-11-22-16-23(35)13-14-30(22,2)32(24,34)26(36)17-31(25,3)33(19,41-29(39)21-9-10-21)27(37)18-40-28(38)20-7-5-4-6-8-20/h13-14,16,19-21,24-26,36H,4-12,15,17-18H2,1-3H3/t19-,24+,25+,26+,30+,31+,32+,33+/m1/s1
6918852	1019(TTD)|1022(TTD)|983(TTD)|1017(DrugBank,TTD)	InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
5288538	1491(DrugBank)	InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11?
46936539	5837(DrugBank)	InChI=1S/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8-/m1/s1
153997	5244(TTD)	InChI=1S/C32H31F2N3O2.3ClH/c33-32(34)29-22-7-1-3-9-24(22)31(25-10-4-2-8-23(25)30(29)32)37-17-15-36(16-18-37)19-21(38)20-39-28-13-5-12-27-26(28)11-6-14-35-27;;;/h1-14,21,29-31,38H,15-20H2;3*1H/t21-,29-,30+,31?;;;/m1.../s1
44129631	2891(DrugBank)	InChI=1S/C19H29N3O4S2/c1-14-11-16-12-17(15-5-3-4-6-15)20-27(23,24)19(16)13-18(14)28(25,26)22-9-7-21(2)8-10-22/h11,13,15,17,20H,3-10,12H2,1-2H3/t17-/m1/s1
5287850	4317(DrugBank)	InChI=1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1
11955855	1111(TTD)	InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1
12717	122622(DrugBank)	InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)
60946	3674(KEGG)|3690(KEGG)	InChI=1S/C22H36N2O5S.ClH.H2O/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18;;/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26);1H;1H2/t21-;;/m0../s1
29327	6514(DrugBank)	InChI=1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1
23645676	1803(TTD)	InChI=1S/C18H25N3O2.C2HF3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;3-2(4,5)1(6)7/h10-15,23H,1-7,9,20H2;(H,6,7)/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1
9910986	1017(TTD)	InChI=1S/C21H20ClNO5.ClH/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1H/t12-,17+;/m0./s1
440473	6470(DrugBank)|6347(DrugBank)|7299(DrugBank)	InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1
6323374	4317(DrugBank)	InChI=1S/C7H13NO4/c1-4(2)3-5(7(10)11)6(9)8-12/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1
216326	7124(KEGG,TTD)|51185(DrugBank)|5743(DrugBank)|8600(DrugBank)|1003(DrugBank)	InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
5362124	1636(DrugBank,KEGG,TTD)	InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1
44557636	2915(TTD)	InChI=1S/C16H12FN3/c17-13-8-9-16-19-15(12-20(16)11-13)7-2-1-5-14-6-3-4-10-18-14/h3-4,6,8-12H,2,7H2
56603726	1813(TTD)	InChI=1S/C20H19FN4S.C4H4O4/c1-24-8-10-25(11-9-24)19-18-14-4-2-3-5-17(14)26-20(18)23-16-12-13(21)6-7-15(16)22-19;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3,(H,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
60149	1813(DrugBank,KEGG,TTD)|3358(DrugBank)|3757(DrugBank)|147(DrugBank,KEGG)|146(DrugBank,KEGG)|3362(DrugBank)|3356(DrugBank,KEGG)|148(DrugBank,KEGG)	InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)
46937003	4830(DrugBank)	InChI=1S/C10H15N5O10P2/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(24-8)4-23-27(21,22)25-26(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,12,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1
447340	100(DrugBank)	InChI=1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/t12-/m1/s1
6917655	154(TTD)	InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1
176408	2911(TTD)	InChI=1S/C18H15N7O/c19-18-22-16-13(11-20-24(16)9-8-12-5-2-1-3-6-12)17-21-15(23-25(17)18)14-7-4-10-26-14/h1-7,10-11H,8-9H2,(H2,19,22)
19	3934(DrugBank)	InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
10203245	3274(KEGG)	InChI=1S/C20H26N4O5S/c1-23(2)11-16-4-5-17(29-16)13-30-8-7-21-20(12-24(25)26)22-10-15-3-6-18-19(9-15)28-14-27-18/h3-6,9,12,21-22H,7-8,10-11,13-14H2,1-2H3/b20-12-
3637	8639(DrugBank)|5033(DrugBank)	InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12)
763	2593(DrugBank)	InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
16105493	3290(DrugBank)	InChI=1S/C13H12F4N2OS/c1-7(8-5-3-4-6-9(8)14)18-11-19-10(20)12(2,21-11)13(15,16)17/h3-7H,1-2H3,(H,18,19,20)/t7-,12-/m0/s1
213053	5743(DrugBank)	InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)
46926350	983(TTD)|1025(TTD)|1017(TTD)	InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1
3332	1514(DrugBank)|5743(KEGG)|5742(KEGG)	InChI=1S/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)
6918365	6869(KEGG)	InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
5193	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG,TTD)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
146571	6532(KEGG)	InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1
72281	6646(DrugBank)|4547(DrugBank)|8435(DrugBank)|8694(TTD)	InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
34040	147(KEGG)|146(KEGG)|148(DrugBank,KEGG)	InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1
23400214	1432(DrugBank)	InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)
439356	7453(DrugBank)	InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1
23724530	2475(DrugBank,KEGG,TTD)	InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41?,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1
4883	153(TTD)	InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)
3389	1813(KEGG)	InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
11952989	6446(DrugBank)	InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29)
5282338	43(TTD)	InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)
46936314	4507(DrugBank)	InChI=1S/C12H19N5O2S/c1-20-3-6-10(18)11(19)8(17-6)5-2-14-9-7(5)15-4-16-12(9)13/h2,4,6,8,10-12,14,17-19H,3,13H2,1H3,(H,15,16)/t6-,8+,10-,11+,12-/m1/s1
445843	2147(DrugBank)|3249(DrugBank)|5644(DrugBank)|5328(DrugBank)	InChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
8420	2147(DrugBank)|5644(DrugBank)	InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)
6058	4887(DrugBank)|6750(DrugBank,TTD)	InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2
3825	5743(DrugBank,KEGG,TTD)|5742(DrugBank,KEGG)|3577(DrugBank)	InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
10117987	135(TTD)	InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)
441351	1144(KEGG)|1140(KEGG)|1134(KEGG)|1145(KEGG)|1146(KEGG)	InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1
4369594	325(DrugBank)	InChI=1S/C18H26N2O12/c1-17(13(21)22)27-7-11(8-28-17)31-15(25)19-3-5-20(6-4-19)16(26)32-12-9-29-18(2,14(23)24)30-10-12/h11-12H,3-10H2,1-2H3,(H,21,22)(H,23,24)
3117	217(DrugBank,KEGG)|219(KEGG)|1621(DrugBank)|224(KEGG)	InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3
15942673	3832(DrugBank)	InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1
46936484	475(DrugBank)|4069(DrugBank)|58(DrugBank)|51493(DrugBank)	InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m0/s1
62452	1723(DrugBank)|5408(DrugBank)	InChI=1S/C12H27NO/c1-4-5-6-7-8-9-10-11-12-13(2,3)14/h4-12H2,1-3H3
6003770	3458(DrugBank)|7172(DrugBank)	InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,15,17H,(H,19,20)(H,21,22)/b16-8-
8591	5743(KEGG)|5742(KEGG)	InChI=1S/2C9H8O4.Mg/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;/h2*2-5H,1H3,(H,11,12);/q;;+2/p-2
448955	2147(DrugBank)	InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1
16158208	2984(KEGG,TTD)	InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1
46936981	279(DrugBank)	InChI=1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10+,11+,12-,13-,14-,15+,16+,17-,18+,19-,20-,21-,22-,23+,24-,25-,26-,27-,28-,29+,30-,31+/m1/s1
46937145	4625(DrugBank)|10627(DrugBank)|140465(DrugBank)	InChI=1S/C14H16N2O5/c17-11(5-8-14(20)21)15-9-1-3-10(4-2-9)16-12(18)6-7-13(16)19/h1-4,11,15,17H,5-8H2,(H,20,21)/t11-/m0/s1
46937085	2147(DrugBank)	InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1
10142962	8654(KEGG)	InChI=1S/C23H32N6O4S.ClH/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);1H
17414308	377677(DrugBank)	InChI=1S/C14H15ClN2O4S2/c1-17(10-11-2-4-12(15)5-3-11)23(20,21)14-8-6-13(7-9-14)22(16,18)19/h2-9H,10H2,1H3,(H2,16,18,19)
6857711	823(DrugBank)	InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1
9547923	2159(DrugBank)	InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2
12555	5743(KEGG)|5742(KEGG)	InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
5460203	7166(DrugBank)|4843(DrugBank)	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m1/s1
5288685	3832(DrugBank)	InChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1
124087	3269(DrugBank,KEGG,TTD)	InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
59227	1813(KEGG,TTD)	InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3/t16-/m0/s1
11544170	6446(DrugBank)	InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24)
56338	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C16H15N2O6P.2Na/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23;;/h1-10H,11H2,(H,17,20)(H2,21,22,23);;/q;2*+1/p-2
24180720	673(DrugBank)	InChI=1S/C21H16F2N4O3S/c1-2-31(29,30)27-17-6-5-16(22)18(19(17)23)20(28)15-11-26-21-14(15)8-13(10-25-21)12-4-3-7-24-9-12/h3-11,27H,2H2,1H3,(H,25,26)
6102812	5468(DrugBank)	InChI=1S/C33H31NO5/c1-2-7-29-28-13-10-26(33(37)23-8-4-3-5-9-23)20-24(28)11-15-31(29)39-19-6-18-38-27-12-14-30-25(21-27)16-17-34(30)22-32(35)36/h3-5,8-17,20-21H,2,6-7,18-19,22H2,1H3,(H,35,36)
9831419	1268(TTD)	InChI=1S/C20H28N4O2.C12H11ClN2O5S/c1-3-5-23-16-15(17(25)24(6-4-2)19(23)26)21-18(22-16)20-10-12-7-13(11-20)9-14(20)8-12;13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h12-14H,3-11H2,1-2H3,(H,21,22);1-5,15H,6H2,(H,16,17)(H2,14,18,19)
23684815	5743(KEGG)|5742(KEGG)	InChI=1S/C16H14O3.Na/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;/h2-11H,1H3,(H,18,19);/q;+1/p-1
22793235	3717(TTD)	InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19+,20+,21-,22-/m0/s1
68603	1813(KEGG)|154(KEGG)|1815(KEGG)|1816(KEGG)|1814(KEGG)|1812(KEGG)	InChI=1S/C22H32N2O2.2ClH/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19;;/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2;2*1H
11659487	23621(DrugBank)	InChI=1S/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)
15083623	590(DrugBank)	InChI=1S/C6H16NO3P/c1-4-7(5-2)11(8,9)10-6-3/h4-6H2,1-3H3,(H,8,9)
20299	1128(DrugBank)|1129(DrugBank)|1131(DrugBank)	InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1
11957380	2147(DrugBank)	InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/t15-/m0/s1
6435922	778(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)	InChI=1S/C20H25ClN2O5.C4H4O4/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;5-3(6)1-2-4(7)8/h5-8,17,23H,4,9-11,22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
16960	3269(DrugBank,TTD)	InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1
24892865	5465(KEGG)	InChI=1S/2C10H11ClO3.Mg/c2*1-10(2,9(12)13)14-8-5-3-7(11)4-6-8;/h2*3-6H,1-2H3,(H,12,13);/q;;+2/p-2
447733	5328(DrugBank)	InChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)
6321303	4988(KEGG)	InChI=1S/2C18H21NO3.2H3O4P.H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*1-5(2,3)4;/h2*3-6,11-13,17,20H,7-9H2,1-2H3;2*(H3,1,2,3,4);1H2/t2*11-,12+,13-,17-,18-;;;/m00.../s1
6006216	5468(DrugBank)	InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
16726072	3290(DrugBank)	InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16?,20?,23-/m0/s1
6420130	5409(DrugBank)	InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10-/m0/s1
5287785	367(DrugBank)	InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
21233	1135(DrugBank,TTD)|1129(DrugBank)	InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1
5281080	1144(KEGG)|1140(KEGG)|1134(KEGG)|1145(KEGG)|1146(KEGG)	InChI=1S/C58H80N2O14.2ClH/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10;;/h13-14,31-38,45-46H,15-30H2,1-12H3;2*1H/q+2;;/p-2/b14-13+;;/t45-,46-,59?,60?;;/m1../s1
6708482	1636(KEGG)	InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30+,39?/m1/s1
5818	3274(DrugBank)	InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H
64640	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/2C20H24N2O2.H2O4S.2H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4);2*1H2/t2*13-,14?,19+,20-;;;/m00.../s1
68942	79001(KEGG)	InChI=1S/C15H9FO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
5329099	3791(TTD)|9212(TTD)|2260(TTD)|6790(TTD)	InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-
12560	3757(DrugBank)|1576(DrugBank)|1595(DrugBank)|213(DrugBank)|55244(DrugBank)|2862(DrugBank)|5243(DrugBank)	InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
5362417	4311(TTD)	InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21?,23-,24?/m0/s1
3086547	3360(TTD)|3359(TTD)	InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)/t10-,14-/m0/s1
5488548	4988(DrugBank,TTD)|4986(DrugBank)|4985(DrugBank)	InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
97297	1455(DrugBank)|83903(DrugBank)|5595(DrugBank)	InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
65464	5743(KEGG)|5742(KEGG)	InChI=1S/C19H23N3O.ClH/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H
656965	5144(DrugBank)	InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3
155815	5320(TTD)	InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)
3336	778(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)	InChI=1S/C23H25N/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19,23-24H,17-18H2,1H3
5502	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
124823	5837(DrugBank)	InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1
46936655	2058(DrugBank)	InChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6-,8-,9+,13+/m0/s1
5287556	3242(DrugBank)	InChI=1S/C23H28N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,24,28-29H,1-6H3
13505	4988(DrugBank,KEGG)|4985(DrugBank)	InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
11892832	2280(DrugBank)	InChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3/t6-/m1/s1
23586165	3832(DrugBank)	InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1
5280754	5530(KEGG)|5532(KEGG)|5535(KEGG)|5534(KEGG)|5533(KEGG)|63928(KEGG)|11261(KEGG)	InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+
119871	2908(KEGG)	InChI=1S/C27H37FO5/c1-14-9-17-16-11-19(28)18-10-15(29)7-8-26(18,5)23(16)20(30)12-27(17,6)22(14)21(31)13-33-24(32)25(2,3)4/h7-8,10,14,16-17,19-20,22-23,30H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,22-,23-,26+,27+/m1/s1
24812720	3290(DrugBank)	InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
46174096	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C24H26BrN3O3.C4H6O6/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16;5-1(3(7)8)2(6)4(9)10/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t15-,21-,24+;1-,2-/m11/s1
449240	5566(DrugBank)|5569(DrugBank)	InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m0/s1
16741237	9261(DrugBank)	InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1
446244	200895(DrugBank)	InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
5288712	1017(DrugBank)	InChI=1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,19H,(H,20,22)(H4,17,18,21)/b13-9-
24778299	28960(DrugBank)	InChI=1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1
3487	1565(TTD)|2564(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|55879(DrugBank,KEGG)|2554(DrugBank,KEGG)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(DrugBank,KEGG)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2558(DrugBank,KEGG)|2557(DrugBank,KEGG)|2567(DrugBank,KEGG)	InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)
11963557	5347(DrugBank)|6790(DrugBank)	InChI=1S/C23H24N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12,14-15,25H,8-11,13H2,1H3,(H,24,26,31)
24892821	2166(DrugBank)	InChI=1S/C16H18N2O2/c19-16(20)18-7-5-12(6-8-18)9-13-10-14-3-1-2-4-15(14)17-11-13/h1-4,10-12H,5-9H2,(H,19,20)
11505541	2936(DrugBank)	InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2
11154925	2261(TTD)	InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
25093369	1719(DrugBank)	InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
6105620	27306(DrugBank)	InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1/b13-10+
219018	4543(TTD)	InChI=1S/C14H17ClN2O2/c1-8(6-16-9(2)18)11-7-17-13-5-12(15)14(19-3)4-10(11)13/h4-5,7-8,17H,6H2,1-3H3,(H,16,18)/t8-/m0/s1
38022	2554(DrugBank)|2559(DrugBank)|2556(DrugBank)|2555(DrugBank)|2558(DrugBank)|2557(DrugBank)	InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16?,17+,18?,19?,20+,21-,22+/m0/s1
6077	1813(DrugBank)|147(DrugBank)|3350(DrugBank)|3356(DrugBank)|148(DrugBank)|1812(DrugBank)	InChI=1S/C19H22N2OS/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19/h4-5,7-10,13H,6,11-12H2,1-3H3
3008	10280(TTD)	InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
5311071	7421(KEGG)	InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1
3086400	1813(KEGG,TTD)	InChI=1S/C20H33N3O3S.ClH/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24;/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3;1H/t16-,17+,19-;/m1./s1
443951	1813(KEGG)	InChI=1S/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)/t14-,16+,18+/m0/s1
11840981	5689(DrugBank)|5684(DrugBank)|5693(DrugBank)|5692(DrugBank)|5683(DrugBank)|5695(DrugBank)|5682(DrugBank)|5685(DrugBank)|5691(DrugBank)|5687(DrugBank)|5688(DrugBank)|5690(DrugBank)|5686(DrugBank)|5694(DrugBank)	InChI=1S/C15H21NO4/c1-14-11(7-8-20-14)13(19)16-15(14,9-17)12(18)10-5-3-2-4-6-10/h3,5,9-12,18H,2,4,6-8H2,1H3,(H,16,19)/t10-,11+,12+,14+,15-/m1/s1
5362115	1636(KEGG)	InChI=1S/C26H32N2O5.ClH/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22;/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30);1H/t18-,23-;/m0./s1
23724967	6241(TTD)	InChI=1S/C48H66N5O10.2C2H4O2.Gd.H2O/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);;1H2/q-1;;;+3;/p-2
1792	2147(DrugBank)|2155(DrugBank)	InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)
6137	635(DrugBank)|4548(DrugBank)|4552(DrugBank)|23743(DrugBank)|10988(DrugBank)	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
183789	1234(TTD)	InChI=1S/C33H38N2O2.ClH/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32;/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3;1H
92745	6256(DrugBank)|6718(DrugBank)|9970(DrugBank)|8648(DrugBank)	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
656616	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C19H26NO4.BrH/c1-3-20(2)15-9-13(10-16(20)18-17(15)24-18)23-19(22)14(11-21)12-7-5-4-6-8-12;/h4-8,13-18,21H,3,9-11H2,1-2H3;1H/q+1;/p-1/t13?,14-,15-,16+,17?,18?,20?;/m1./s1
44176356	5170(DrugBank)	InChI=1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)
5353305	5644(DrugBank)	InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,23-24H,(H3,21,22)/b20-15-
3156	51305(DrugBank)|3777(DrugBank)	InChI=1S/C24H30N2O2/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,22H,2,13-19H2,1H3
122335	3043(DrugBank)|3039(DrugBank)|3040(DrugBank)	InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
6267	79731(DrugBank)|80150(DrugBank)|4677(DrugBank)|440(DrugBank)|10991(DrugBank)|6510(DrugBank)	InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1
11742	2104(DrugBank)	InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
337359	231(DrugBank,TTD)	InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
445940	1017(DrugBank)	InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15)
448002	4321(DrugBank)|4319(DrugBank)|9313(DrugBank)|4314(DrugBank)	InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)
1549120	231(TTD)	InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
46936988	6714(DrugBank)	InChI=1S/C30H34N3O7P/c1-21(34)31-28(19-22-12-16-26(17-13-22)40-41(37,38)39)29(35)32-27-9-5-6-18-33(30(27)36)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)/t27-,28+/m1/s1
444224	2147(DrugBank)	InChI=1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1
10320144	1803(DrugBank)	InChI=1S/C22H25FN6O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-25-13-26-29(18)11-16/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3/t17-,19-,20-/m0/s1
5484727	1636(DrugBank,KEGG,TTD)	InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1
23648296	1520(DrugBank)	InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1
9782	2908(DrugBank,KEGG)	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
47472	1595(TTD)	InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
6851740	3832(TTD)	InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
9651	43(KEGG,TTD)	InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
71613	2539(DrugBank)	InChI=1S/C19H29BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-16,21H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,18-,19-/m0/s1
158540	134(TTD)	InChI=1S/C18H24N4O3/c1-3-5-21-16-12(17(23)22(6-4-2)18(21)24)19-15(20-16)11-8-9-7-10(11)14-13(9)25-14/h9-11,13-14H,3-8H2,1-2H3,(H,19,20)/t9-,10+,11+,13+,14-/m1/s1
16197727	4157(DrugBank)	InChI=1S/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/m0/s1
34698	7153(DrugBank)	InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32-/m0/s1
5702162	778(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)	InChI=1S/C23H25N.ClH/c1-19(20-11-5-2-6-12-20)24-18-17-23(21-13-7-3-8-14-21)22-15-9-4-10-16-22;/h2-16,19,23-24H,17-18H2,1H3;1H
4369424	58478(DrugBank)	InChI=1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)
25113128	2147(DrugBank)	InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1
46936936	4953(DrugBank)	InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1
46936569	3615(DrugBank)	InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12+,13+,14+,19+/m0/s1
125132	5144(DrugBank)	InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2
9998128	7046(DrugBank)	InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
3162	1128(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3
62853	8654(KEGG)	InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
128918	3350(KEGG)	InChI=1S/C24H22F3N.ClH/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18;/h1-9,11,16-17H,10,12-15H2;1H
25058141	3320(DrugBank)	InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1
21501	4843(DrugBank)|4846(DrugBank)	InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
123648	3593(DrugBank)	InChI=1S/C7H5NO4S/c9-7(10)5-3-4(13)1-2-6(5)8(11)12/h1-3,13H,(H,9,10)
447278	5229(DrugBank)|2339(DrugBank)	InChI=1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+
5327057	1017(DrugBank)	InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,26,28-29H,2,6H2,1H3
55182	3269(KEGG)	InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H
9279	1128(KEGG,TTD)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1
11790	1544(DrugBank)	InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
1854	5770(DrugBank)	InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)
12229396	1555(DrugBank)	InChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2
16043304	5566(DrugBank)	InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
24808489	3480(DrugBank)	InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-
447731	5328(DrugBank)	InChI=1S/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1
11915	54363(DrugBank)	InChI=1S/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
745994	759(DrugBank)|760(DrugBank)	InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)
23270857	4835(DrugBank)	InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1
13830686	5170(DrugBank)|207(DrugBank)|695(DrugBank)|9265(DrugBank)|27071(DrugBank)|9266(DrugBank)|3706(DrugBank)|57664(DrugBank)	InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3?,4-,5-,6?/m1/s1
91505	1128(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H
1549098	7001(DrugBank)|10914(DrugBank)|2936(DrugBank)	InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
9915743	2064(TTD)|1956(TTD)	InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+
5487	152(DrugBank,KEGG)|11188(DrugBank)|151(DrugBank,KEGG)|150(DrugBank,KEGG)	InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)
104865	1909(DrugBank,KEGG,TTD)|1910(DrugBank,KEGG,TTD)	InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
31640	2564(DrugBank)|2561(DrugBank)|200959(DrugBank)|2565(DrugBank)|2566(DrugBank)|2570(DrugBank)|55879(DrugBank)|2554(DrugBank,TTD)|2563(DrugBank)|2562(DrugBank)|2569(DrugBank)|2559(DrugBank)|2568(DrugBank)|2556(DrugBank)|2560(DrugBank)|2555(DrugBank)|2558(DrugBank)|2557(DrugBank)|2567(DrugBank)	InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
208925	6285(DrugBank)|5743(TTD)	InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1
46936809	3074(DrugBank)|10242(DrugBank)	InChI=1S/C8H16N2O4/c1-4(12)10-8-7(14)6(13)5(3-11)2-9-8/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7+,8-/m0/s1
157313	3269(KEGG)	InChI=1S/C16H15N3.ClH/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16;/h1-8,15H,9-10H2,(H2,17,18);1H
6420118	231(DrugBank)	InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
24978538	598(TTD)|599(TTD)|596(TTD)	InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
444302	54363(DrugBank)	InChI=1S/C14H25N3O2S/c1-3-5-7-9-11(10-8-6-4-2)20-13-12(14(18)19)15-17-16-13/h11H,3-10H2,1-2H3,(H,18,19)(H,15,16,17)
5327073	1555(DrugBank)	InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1
5326871	1432(DrugBank)	InChI=1S/C16H14N2O/c17-16-15(9-4-10-18-16)19-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H2,17,18)
3108	5141(DrugBank)|8654(DrugBank,KEGG)|2030(KEGG)|100(DrugBank,TTD)|10846(DrugBank)	InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
656911	4842(DrugBank)|4846(DrugBank)	InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
41744	7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14?,17?,19-,22?,27?,33-/m0/s1
107952	153(KEGG)	InChI=1S/C18H29NO3.ClH/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16;/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3;1H
667493	1734(KEGG)|1733(KEGG)|7173(KEGG)	InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
249332	7280(KEGG)|10383(KEGG)|56604(KEGG)|84617(KEGG)|81027(KEGG)|10382(KEGG)|347733(KEGG)|347688(KEGG)|203068(KEGG)|10381(KEGG)	InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1
43590	153(KEGG)	InChI=1S/C12H19NO3.ClH/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12;/h3-6,9,11,13-15H,7-8H2,1-2H3;1H/t11-;/m0./s1
25113126	2147(DrugBank)	InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
16760658	5743(KEGG)|5742(KEGG)	InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1
16576	3269(KEGG)	InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3
10062714	1513(DrugBank)	InChI=1S/C19H27NO3/c1-2-3-11-17(15-21)20-18(22)23-19(12-7-8-13-19)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3,(H,20,22)/t17-/m0/s1
54949	1719(KEGG)|200895(KEGG)	InChI=1S/C19H23N5O3.C6H10O7/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;7-1-2(8)3(9)4(10)5(11)6(12)13/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1
446845	7381(DrugBank)|27089(DrugBank)|29796(DrugBank)|7384(DrugBank)|7386(DrugBank)|4519(DrugBank)|7385(DrugBank)|7388(DrugBank)|10975(DrugBank)|1537(DrugBank)	InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1
11767258	2946(DrugBank)|2936(DrugBank)	InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m1/s1
6914273	6261(KEGG,TTD)|6262(KEGG,TTD)|6263(KEGG,TTD)	InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+
11507920	23621(DrugBank)	InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)
72332	6122(DrugBank)	InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25+,28-,29?/m0/s1
176077	2717(TTD)	InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1
104826	7442(TTD)	InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36?,37-/m1/s1
4030	7846(DrugBank)|10383(DrugBank)|203068(TTD)	InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
5281614	1021(DrugBank)	InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
9865442	2908(KEGG)	InChI=1S/C21H27ClO5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,18(25)27-11-22)20(15,2)10-16(24)17(14)19/h5,7,9,14-17,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,19-,20-,21-/m0/s1
23709079	3350(TTD)	InChI=1S/C14H21N3O2S.C14H14O3.C4H6O4.Na/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;5-3(6)1-2-4(7)8;/h4-5,8-9,15-16H,6-7,10H2,1-3H3;3-9H,1-2H3,(H,15,16);1-2H2,(H,5,6)(H,7,8);/q;;;+1/p-1/t;9-;;/m.0../s1
6850814	1636(KEGG)	InChI=1S/C22H30N2O5S2.ClH/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27;/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27);1H/t15-,17-,18-;/m0./s1
24764436	27306(DrugBank)	InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)
445463	6010(DrugBank)|7053(DrugBank)	InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
3354	5141(KEGG)|5153(KEGG)|5137(KEGG)|5142(KEGG)|1128(DrugBank)|5151(KEGG)|27115(KEGG)|5138(KEGG)|5140(KEGG)|5143(KEGG)|5139(KEGG)|50940(KEGG)|8622(KEGG)|5136(KEGG)|10846(KEGG)|5150(KEGG)|5144(KEGG)|1129(DrugBank)	InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
2014	5644(DrugBank)	InChI=1S/C14H13ClN4O/c15-10-3-7-12(8-4-10)19-14(20)18-11-5-1-9(2-6-11)13(16)17/h1-8H,(H3,16,17)(H2,18,19,20)
64762	4988(KEGG)	InChI=1S/C21H32N6O3.ClH.H2O/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26;;/h6-10H,4-5,11-17H2,1-3H3;1H;1H2
23728517	2099(DrugBank)|10499(DrugBank)	InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1
10406644	1019(TTD)|983(TTD)|1025(TTD)	InChI=1S/C21H21NO5/c1-22-8-7-13(14(22)11-23)19-15(24)9-16(25)20-17(26)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9-10,13-14,23-25H,7-8,11H2,1H3
2477	1813(DrugBank)|3350(DrugBank,KEGG,TTD)	InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
10458325	3791(TTD)|2064(TTD)|1956(TTD)|2050(TTD)	InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+
3360	5743(KEGG)	InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
46937116	5602(DrugBank)	InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,23H,6-8H2/b20-15+
46936194	471(DrugBank)	InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6+,9+/m0/s1
5275	1814(TTD)	InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20)/p+1
92178	1813(KEGG)	InChI=1S/C22H30N4O2S2.2CH4O3S/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25;2*1-5(2,3)4/h4-5,7-10,17H,6,11-16H2,1-3H3;2*1H3,(H,2,3,4)
4369141	4314(DrugBank)	InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1
4359	2053(DrugBank)	InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)
9799888	1592(TTD)	InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
46936562	26229(DrugBank)	InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9+,10-,11+,12+,14+/m0/s1
46937098	43(DrugBank)	InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22+,25-/m0/s1
5289517	2891(DrugBank)	InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
6918473	596(DrugBank)	InChI=1S/C69H81NO15/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35-42-55(74)83-59(57(49-36-29-26-30-37-49)70-63(76)50-38-31-27-32-39-50)65(78)82-52-44-69(79)62(84-64(77)51-40-33-28-34-41-51)60-67(7,53(73)43-54-68(60,45-80-54)85-48(4)72)61(75)58(81-47(3)71)56(46(52)2)66(69,5)6/h9-10,12-13,15-16,18-19,21-22,24-34,36-41,52-54,57-60,62,73,79H,8,11,14,17,20,23,35,42-45H2,1-7H3,(H,70,76)/b10-9-,13-12-,16-15-,19-18-,22-21-,25-24-/t52-,53-,54+,57-,58+,59+,60-,62-,67+,68-,69+/m0/s1
3476	3758(DrugBank)|6833(DrugBank,KEGG)|3767(DrugBank)	InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)
71456	1128(TTD)	InChI=1S/C14H23N3OS.C4H6O6/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;5-1(3(7)8)2(6)4(9)10/h8H,3-7,9-11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
23725625	142(TTD)	InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)
383414	6755(KEGG)|6753(KEGG)|6751(KEGG)|6754(KEGG)|6752(KEGG)	InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)
71473	3269(KEGG)	InChI=1S/C18H22N2.C3H6O3/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-2(4)3(5)6/h2-11,18H,12-15H2,1H3;2,4H,1H3,(H,5,6)
9961434	4791(TTD)	InChI=1S/C30H42ClN5O8.ClH/c1-38-16-17-39-18-19-40-20-21-41-22-23-43-30(37)44-25-36-13-10-27(11-14-36)35-29(34-24-32)33-12-4-2-3-5-15-42-28-8-6-26(31)7-9-28;/h6-11,13-14H,2-5,12,15-23,25H2,1H3,(H,33,34);1H
6914564	3326(DrugBank)|3320(DrugBank)	InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
46936587	3633(DrugBank)	InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5?,6?
5904	6564(DrugBank)|6565(DrugBank)|9376(DrugBank)	InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
46936791	7376(DrugBank)	InChI=1S/C33H37ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1,3-4,7-8,10-12,15-17,20,26,29H,2,5-6,9,13-14,18-19,21-23H2,(H,39,40)/t29-/m1/s1
11751922	7010(TTD)|2321(TTD)	InChI=1S/C28H27N7O/c1-15(2)13-35-22-8-5-16(32-28-29-9-4-10-30-28)11-18(22)24-19-12-31-27(36)25(19)23-17(26(24)35)6-7-21-20(23)14-34(3)33-21/h4-5,8-11,14-15H,6-7,12-13H2,1-3H3,(H,31,36)(H,29,30,32)
4828	3351(DrugBank)|155(KEGG)|154(DrugBank,KEGG)|3350(DrugBank)|153(DrugBank,KEGG)	InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3
451415	7155(KEGG)|7153(KEGG)|7150(KEGG)	InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
8064	11253(DrugBank)|30814(DrugBank)|5320(DrugBank)	InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
6337614	9177(KEGG)|200909(KEGG)|285242(KEGG)|3359(KEGG)|170572(KEGG)	InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1
5361323	2550(DrugBank)|2554(DrugBank)	InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,21H,1-2,9H2,(H2,20,23)/b17-14+
24775005	6608(TTD)	InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
16136245	2798(KEGG)	InChI=1S/C82H103ClN18O16/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+/m1/s1
22267	2902(KEGG)|4988(KEGG)|2904(KEGG)|2905(KEGG)|2906(KEGG)|2903(KEGG)	InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/t17-/m1/s1
33746	2564(DrugBank)|2565(DrugBank)|2554(DrugBank)|2563(DrugBank)|706(DrugBank)|2560(DrugBank)	InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
5289037	126(DrugBank)	InChI=1S/C8H17NO/c1-3-4-5-6-8(2)9-7-10/h7-8H,3-6H2,1-2H3,(H,9,10)/t8-/m0/s1
15391	5645(DrugBank)|5644(DrugBank)	InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)
25113614	2147(DrugBank)|5644(DrugBank)	InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1
4357	2053(DrugBank)	InChI=1S/C13H17IN2O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)
53487898	3818(KEGG)	InChI=1S/C284H432N84O79S7/c1-21-144(9)222-271(439)337-174(68-46-105-309-282(300)301)239(407)340-187(120-160-77-85-164(374)86-78-160)251(419)341-185(116-156-55-29-24-30-56-156)250(418)342-188(121-161-79-87-165(375)88-80-161)252(420)346-191(123-208(291)378)246(414)322-149(14)230(398)326-168(62-35-39-98-285)234(402)319-146(11)227(395)314-132-215(385)324-181(113-141(3)4)247(415)354-199-137-452-453-138-200-263(431)336-179(97-112-448-20)242(410)331-176(70-48-107-311-284(304)305)244(412)363-226(154(19)372)274(442)358-197(233(401)316-129-212(382)312-130-213(383)318-151(16)278(446)447)135-449-451-139-201(355-253(421)186(117-157-57-31-25-32-58-157)344-256(424)195(127-220(393)394)350-267(435)204-72-50-109-366(204)275(443)167(289)61-43-102-306-279(294)295)265(433)339-182(114-142(5)6)248(416)338-180(93-96-218(389)390)276(444)368-111-52-74-206(368)277(445)367-110-51-73-205(367)268(436)349-189(122-162-81-89-166(376)90-82-162)259(427)362-224(152(17)370)269(437)317-133-216(386)365-108-49-71-203(365)266(434)357-202(264(432)333-169(63-36-40-99-286)235(403)320-148(13)229(397)328-175(69-47-106-310-283(302)303)243(411)360-223(145(10)22-2)272(440)361-222)140-454-450-136-198(325-214(384)131-313-211(381)128-315-232(400)183(119-159-75-83-163(373)84-76-159)351-270(438)221(143(7)8)359-258(426)190(118-158-59-33-26-34-60-158)352-273(441)225(153(18)371)364-245(413)177(335-262(199)430)91-94-207(290)377)261(429)334-172(66-44-103-307-280(296)297)236(404)321-147(12)228(396)327-170(64-37-41-100-287)237(405)330-173(67-45-104-308-281(298)299)238(406)345-192(124-209(292)379)255(423)347-193(125-210(293)380)254(422)343-184(115-155-53-27-23-28-54-155)249(417)332-171(65-38-42-101-288)240(408)353-196(134-369)260(428)323-150(15)231(399)329-178(92-95-217(387)388)241(409)348-194(126-219(391)392)257(425)356-200/h23-34,53-60,75-90,141-154,167-206,221-226,369-376H,21-22,35-52,61-74,91-140,285-289H2,1-20H3,(H2,290,377)(H2,291,378)(H2,292,379)(H2,293,380)(H,312,382)(H,313,381)(H,314,395)(H,315,400)(H,316,401)(H,317,437)(H,318,383)(H,319,402)(H,320,403)(H,321,404)(H,322,414)(H,323,428)(H,324,385)(H,325,384)(H,326,398)(H,327,396)(H,328,397)(H,329,399)(H,330,405)(H,331,410)(H,332,417)(H,333,432)(H,334,429)(H,335,430)(H,336,431)(H,337,439)(H,338,416)(H,339,433)(H,340,407)(H,341,419)(H,342,418)(H,343,422)(H,344,424)(H,345,406)(H,346,420)(H,347,423)(H,348,409)(H,349,436)(H,350,435)(H,351,438)(H,352,441)(H,353,408)(H,354,415)(H,355,421)(H,356,425)(H,357,434)(H,358,442)(H,359,426)(H,360,411)(H,361,440)(H,362,427)(H,363,412)(H,364,413)(H,387,388)(H,389,390)(H,391,392)(H,393,394)(H,446,447)(H4,294,295,306)(H4,296,297,307)(H4,298,299,308)(H4,300,301,309)(H4,302,303,310)(H4,304,305,311)/t144-,145+,146-,147-,148-,149-,150+,151-,152+,153-,154-,167-,168+,169+,170+,171+,172+,173+,174-,175+,176-,177+,178-,179+,180+,181-,182-,183+,184-,185+,186+,187-,188-,189-,190+,191+,192-,193+,194+,195-,196-,197+,198-,199-,200-,201-,202-,203+,204+,205+,206-,221-,222-,223+,224-,225+,226+/m1/s1
13728878	4759(DrugBank)	InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,8+,9+,10+/m0/s1
46937055	5292(DrugBank)	InChI=1S/C17H14N2O2/c1-11-9-13(7-8-16(11)20)15-10-14(18-17(21)19-15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,21)/b15-13+
5287692	506(DrugBank)|509(DrugBank)|498(DrugBank)	InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1
6306	586(DrugBank)|587(DrugBank)|36(DrugBank)|3376(DrugBank)|55699(DrugBank)	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
16040281	7010(DrugBank)	InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)
46936785	1990(DrugBank)	InChI=1S/C11H21N3O4/c1-6(8(12)15)13-9(16)7(2)14-10(17)18-11(3,4)5/h6-7H,1-5H3,(H2,12,15)(H,13,16)(H,14,17)/t6-,7+/m0/s1
12374050	5644(DrugBank)	InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m1/s1
667467	1813(TTD)	InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-
21309251	1595(TTD)	InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37?/m0/s1
46936627	5916(DrugBank)	InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16+,17-,18+,19+,20-,21+,22+,23+,24+/m0/s1
46936786	7184(DrugBank)|3326(DrugBank)|5165(DrugBank)|1737(DrugBank)	InChI=1S/C18H23ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h9,11,14-17H,2-8H2,1H3/t9-,11-,14-,15-,16+,17+/m1/s1
24200340	1723(TTD)	InChI=1S/C23H15F2NO2.Na/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25;/h2-12H,1H3,(H,27,28);
11620908	2064(TTD)	InChI=1S/C26H25ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15,37H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)
46936835	2247(DrugBank)|308(DrugBank)	InChI=1S/C6H10O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h3-5,7H,1-2H2,(H,8,9)(H,10,11,12)/t3-,4-,5-/m1/s1
9853053	4547(KEGG,TTD)	InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)
5890	186(KEGG)|185(KEGG)	InChI=1S/C49H70N14O11/c1-26(2)39(61-42(67)33(12-8-18-55-49(52)53)57-41(66)32(50)23-38(51)65)45(70)58-34(20-29-14-16-31(64)17-15-29)43(68)62-40(27(3)4)46(71)59-35(22-30-24-54-25-56-30)47(72)63-19-9-13-37(63)44(69)60-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,64H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,65)(H,54,56)(H,57,66)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,68)(H,73,74)(H4,52,53,55)
449123	1118(DrugBank)	InChI=1S/C29H42N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-22,41H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/t17-,18-,19-,20+,21-,22+/m0/s1
656867	1144(KEGG)|1140(KEGG)|1134(KEGG)|1145(KEGG)|1146(KEGG)	InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2
3037617	4363(TTD)	InChI=1S/C34H41N3O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3/t28-/m0/s1
23654841	5468(DrugBank)	InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1
1400	5979(DrugBank)|3055(DrugBank)	InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
5587	3269(DrugBank,KEGG,TTD)	InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
9808844	3791(TTD)	InChI=1S/C20H16ClN5O3/c1-22-19(27)16-10-12(6-8-23-16)11-29-20-17-15(7-9-28-17)18(25-26-20)24-14-4-2-13(21)3-5-14/h2-10H,11H2,1H3,(H,22,27)(H,24,25)
10123676	2862(TTD)	InChI=1S/C40H69NO12.C4H4O4/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29;5-3(6)1-2-4(7)8/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-;/m1./s1
1676	5141(DrugBank,TTD)|5142(DrugBank)|136(DrugBank)|134(DrugBank)|135(DrugBank)|140(DrugBank)	InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
2761494	1508(DrugBank)	InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
5327152	5770(DrugBank)	InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1
54676537	1728(KEGG)|79001(KEGG)	InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3
5245	2224(DrugBank,KEGG,TTD)	InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
25210273	3320(DrugBank)	InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)
6102781	2346(DrugBank)	InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1
6439232	240(TTD)	InChI=1S/C35H40N2O6/c1-3-41-35(39)43-31-19-18-27(26-32(31)40-2)12-10-11-17-33(38)36-22-25-37-23-20-30(21-24-37)42-34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-19,26,30,34H,3,20-25H2,1-2H3,(H,36,38)/b12-10+,17-11+
448972	3320(DrugBank)	InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
4735	1787(DrugBank)	InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
445501	2280(DrugBank)	InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
36975	154(KEGG)	InChI=1S/C13H21N3O3.ClH/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19;/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19);1H
46937111	4759(DrugBank)	InChI=1S/C12H19NO6/c1-6(2)5-18-12-10(13-7(3)14)8(15)4-9(19-12)11(16)17/h4,6,8,10,12,15H,5H2,1-3H3,(H,13,14)(H,16,17)/t8-,10+,12+/m0/s1
62978	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)
448326	5566(DrugBank)	InChI=1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1
688097	4507(DrugBank)	InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8+,11+/m0/s1
44814423	6524(TTD)	InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1
9846332	2908(KEGG)	InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1
9547915	5770(DrugBank)	InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1
4499	778(KEGG)|775(DrugBank,KEGG)|783(DrugBank)|779(DrugBank,KEGG)|776(DrugBank,KEGG)|781(DrugBank)	InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
21439	1675(DrugBank)	InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2
14985	5516(DrugBank)|1606(DrugBank)|5578(DrugBank)|266629(DrugBank)|23541(DrugBank)|5515(DrugBank)|240(DrugBank)|5579(DrugBank)|284904(DrugBank)|8856(DrugBank)	InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
2762	7155(TTD)|7153(TTD)	InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)
25134253	23621(DrugBank)	InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)
3608	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG,TTD)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
24798742	207(DrugBank)|2932(DrugBank)	InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)
46936223	6036(DrugBank)|6035(DrugBank)|9957(DrugBank)|6783(DrugBank)|3340(DrugBank)|27284(DrugBank)|6817(DrugBank)|6822(DrugBank)|6820(DrugBank)|9955(DrugBank)	InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6+,7-,10+/m0/s1
7558	134864(DrugBank)|6571(DrugBank)	InChI=1S/C10H21N/c1-9(11-2)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3
71409	154(KEGG)	InChI=1S/C12H17NO3.BrH/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9;/h4-5,7,9,12-16H,1-3,6H2;1H/t9-,12+;/m1./s1
123831	4843(DrugBank)|4846(DrugBank)	InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1
445953	1017(DrugBank)	InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1
168131	10988(DrugBank)	InChI=1S/C17H19N2/c1-10-6-14-12(3)13(4)15-7-11(2)9-19(5)17(15)16(14)18-8-10/h6-9H,1-5H3/q+1
14584	6531(DrugBank)	InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3
45142457	4233(TTD)	InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3
7966	125(DrugBank)	InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
5226	5409(DrugBank)	InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
51082	7155(KEGG)|7153(KEGG)	InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H
6102595	5644(DrugBank)	InChI=1S/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,22-23H,8H2,1-2H3,(H3,20,21)/b18-10+
387447	5689(DrugBank,KEGG)|5684(DrugBank)|5693(DrugBank,KEGG)|5692(DrugBank)|5683(DrugBank)|5695(DrugBank)|5682(DrugBank)|5685(DrugBank)|5691(DrugBank)|5687(DrugBank)|5688(DrugBank)|5690(DrugBank)|5686(DrugBank)|5694(DrugBank)	InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
5289294	8722(DrugBank)	InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1
25151504	1551(KEGG)|64816(KEGG)|1576(KEGG)|1577(KEGG)	InChI=1S/C40H53N7O5S2/c1-29(2)38-43-34(27-53-38)25-46(3)39(49)45-36(16-17-47-18-20-51-21-19-47)37(48)42-32(22-30-10-6-4-7-11-30)14-15-33(23-31-12-8-5-9-13-31)44-40(50)52-26-35-24-41-28-54-35/h4-13,24,27-29,32-33,36H,14-23,25-26H2,1-3H3,(H,42,48)(H,44,50)(H,45,49)/t32-,33-,36+/m1/s1
16058668	3320(DrugBank)	InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,22,24H,3H2,1-2H3,(H,21,25)/b18-12-
60198	1588(DrugBank,KEGG,TTD)	InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
46936874	471(DrugBank)	InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26-,30-/m1/s1
3520	6035(DrugBank)|217(DrugBank)|2593(DrugBank)|1742(DrugBank)	InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)
5576	8913(DrugBank,TTD)|8911(TTD)	InChI=1S/C6H9NO3/c1-6(2)4(8)7(3)5(9)10-6/h1-3H3
9367	4128(KEGG)|4129(KEGG)	InChI=1S/C9H13N3O.H3O4P/c1-7(2)11-12-9(13)8-3-5-10-6-4-8;1-5(2,3)4/h3-7,11H,1-2H3,(H,12,13);(H3,1,2,3,4)
447153	126(DrugBank)	InChI=1S/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
1540	890(DrugBank)|1017(DrugBank)	InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
5328969	6714(DrugBank)	InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
216237	554(TTD)	InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)
9920133	7852(TTD)	InChI=1S/C51H64N4O13.C16H14F3N3O2S/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61;1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-60H,16-19,23H2,1-11H3;2-7H,8-9H2,1H3,(H,21,22)/b13-12+,20-15+,26-14-,53-41?;/t25-,27+,28+,29+,34-,42-,43+,46+,51-;/m0./s1
46936613	1938(DrugBank)	InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1
21855	3269(KEGG,TTD)	InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3
443955	5153(TTD)|5137(TTD)|5136(TTD)	InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1
1933	590(DrugBank)	InChI=1S/C20H20N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-4,6,8-10,12H,5,7,11,13-14H2,(H,21,22)
790	4860(DrugBank)	InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
5164	1432(DrugBank)|5594(DrugBank)	InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
441341	9900(DrugBank,KEGG)|774(DrugBank)	InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m1/s1
10095865	2147(DrugBank)|2159(DrugBank)	InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1
36811	154(DrugBank)|153(DrugBank,KEGG,TTD)	InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
448999	4860(DrugBank)	InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)
448009	276(DrugBank)|277(DrugBank)|278(DrugBank)	InChI=1S/C7H17NO3/c8-7(1-4-9,2-5-10)3-6-11/h9-11H,1-6,8H2
441410	2798(KEGG,TTD)	InChI=1S/C59H84N16O12.C2H4O2/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40;1-2(3)4/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64);1H3,(H,3,4)
5282440	7011(TTD)	InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
46936714	4860(DrugBank)	InChI=1S/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+,10+,11-/m1/s1
1053	587(DrugBank)|883(DrugBank)	InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
3033825	7134(DrugBank,TTD)|3764(DrugBank)|5140(KEGG)|5139(DrugBank,KEGG)|3767(DrugBank)	InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)/t9-/m1/s1
46936859	3932(DrugBank)	InChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23+/m0/s1
24757946	3674(KEGG)|3690(KEGG)	InChI=1S/C35H49N11O9S2/c36-31(52)25-18-57-56-13-10-27(47)42-22(8-3-4-11-39-34(37)38)32(53)41-17-28(48)43-24(15-29(49)50)33(54)44-23(14-19-16-40-21-7-2-1-6-20(19)21)30(51)26-9-5-12-46(26)35(55)45-25/h1-2,6-7,16,22-26,40H,3-5,8-15,17-18H2,(H2,36,52)(H,41,53)(H,42,47)(H,43,48)(H,44,54)(H,45,55)(H,49,50)(H4,37,38,39)
31307	2908(DrugBank,KEGG)|866(TTD)	InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1
5702045	7421(TTD)	InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27-,28+/m0/s1
44585557	3320(DrugBank)	InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+
9980241	2908(KEGG)	InChI=1S/C24H29FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17-,18-,19-,21-,22-,23-,24-/m0/s1
11224	3269(KEGG)	InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
9547890	1017(DrugBank)	InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)
10201696	1513(TTD)	InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
9543486	2147(DrugBank)	InChI=1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1
3032600	154(KEGG)	InChI=1S/C18H23N5O5.ClH/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11;/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3;1H
41214	729230(TTD)	InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)
7550	43(KEGG)	InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1
23663956	8913(KEGG)|203611(KEGG)|8841(KEGG)|8912(KEGG)|55869(KEGG)|18(KEGG,TTD)|83933(KEGG)|10013(KEGG)|10014(KEGG)|9734(KEGG)|9085(KEGG)|9426(KEGG)|9759(KEGG)|51564(KEGG)|3065(KEGG)|253175(KEGG)|8911(KEGG)|3066(KEGG)	InChI=1S/2C8H16O2.Na/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+1/p-1
114897	7155(KEGG)|7153(KEGG)	InChI=1S/C25H25NO9.ClH/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31;/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3;1H/t14-,15+,16-,17-,25-;/m0./s1
444695	5770(DrugBank)	InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1
79084	4151(DrugBank)	InChI=1S/C4H7N/c1-3-4-5-2/h3-4H2,1H3
4536	5241(TTD)	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3
16741275	1357(DrugBank)	InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1
20469	2908(KEGG)	InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
10156987	1111(DrugBank)	InChI=1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)
444569	5972(DrugBank)	InChI=1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1
16139342	2740(KEGG)	InChI=1S/C215H347N61O65S/c1-16-115(10)173(210(337)256-141(68-74-170(299)300)194(321)261-148(94-122-98-232-126-50-24-23-49-124(122)126)199(326)258-143(89-111(2)3)196(323)247-134(58-32-40-83-223)189(316)262-149(96-160(226)285)180(307)235-100-161(286)233-104-165(290)274-85-42-60-156(274)207(334)267-154(108-280)206(333)265-151(105-277)181(308)237-101-162(287)239-117(12)213(340)276-87-44-62-158(276)214(341)275-86-43-61-157(275)208(335)268-153(107-279)204(331)249-132(56-30-38-81-221)187(314)246-131(55-29-37-80-220)186(313)245-130(54-28-36-79-219)185(312)244-129(53-27-35-78-218)184(311)243-128(52-26-34-77-217)183(310)242-127(176(227)303)51-25-33-76-216)272-201(328)146(92-120-45-19-17-20-46-120)260-197(324)144(90-112(4)5)257-190(317)135(59-41-84-231-215(228)229)255-209(336)172(114(8)9)271-177(304)116(11)240-182(309)138(65-71-167(293)294)251-192(319)139(66-72-168(295)296)252-193(320)140(67-73-169(297)298)253-195(322)142(75-88-342-15)254-191(318)137(63-69-159(225)284)250-188(315)133(57-31-39-82-222)248-203(330)152(106-278)266-198(325)145(91-113(6)7)259-200(327)150(97-171(301)302)263-205(332)155(109-281)269-212(339)175(119(14)283)273-202(329)147(93-121-47-21-18-22-48-121)264-211(338)174(118(13)282)270-164(289)103-236-179(306)136(64-70-166(291)292)241-163(288)102-234-178(305)125(224)95-123-99-230-110-238-123/h17-24,45-50,98-99,110-119,125,127-158,172-175,232,277-283H,16,25-44,51-97,100-109,216-224H2,1-15H3,(H2,225,284)(H2,226,285)(H2,227,303)(H,230,238)(H,233,286)(H,234,305)(H,235,307)(H,236,306)(H,237,308)(H,239,287)(H,240,309)(H,241,288)(H,242,310)(H,243,311)(H,244,312)(H,245,313)(H,246,314)(H,247,323)(H,248,330)(H,249,331)(H,250,315)(H,251,319)(H,252,320)(H,253,322)(H,254,318)(H,255,336)(H,256,337)(H,257,317)(H,258,326)(H,259,327)(H,260,324)(H,261,321)(H,262,316)(H,263,332)(H,264,338)(H,265,333)(H,266,325)(H,267,334)(H,268,335)(H,269,339)(H,270,289)(H,271,304)(H,272,328)(H,273,329)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H4,228,229,231)/t115-,116-,117-,118+,119+,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,172-,173-,174-,175-/m0/s1
5287844	2932(DrugBank)	InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,20,22H,(H,19,21)/b15-13-
5709	152(DrugBank)|147(DrugBank,KEGG)|146(DrugBank,KEGG)|151(DrugBank)|148(DrugBank,KEGG)|150(DrugBank)	InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
3673	5743(KEGG)|5742(KEGG)	InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
688357	2944(DrugBank)|7167(DrugBank)	InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
5665	2550(DrugBank)|18(DrugBank,KEGG,TTD)	InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
4417	3356(KEGG)	InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3
476861	983(TTD)|332(TTD)	InChI=1S/C22H30O4/c1-15(11-17-7-9-19(23-3)21(13-17)25-5)16(2)12-18-8-10-20(24-4)22(14-18)26-6/h7-10,13-16H,11-12H2,1-6H3/t15-,16+
4581	2159(TTD)	InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
9543517	1432(DrugBank)	InChI=1S/C20H16F3N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)
23681059	5743(KEGG)|5742(KEGG)	InChI=1S/C14H14O3.Na/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10;/h3-9H,1-2H3,(H,15,16);/q;+1/p-1/t9-;/m0./s1
4369390	1854(DrugBank)	InChI=1S/C28H25FN2O4/c29-23-18-26(31-17-16-25(32)30-27(31)33)35-24(23)19-34-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,32,33)/t23-,24+,26+/m0/s1
656583	2100(DrugBank)|3284(DrugBank)|3283(DrugBank,KEGG)|2099(DrugBank)	InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1
25145656	4233(TTD)	InChI=1S/C23H17FN6O/c1-25-22(31)18-6-5-16(11-19(18)24)21-13-28-23-27-12-17(30(23)29-21)10-14-4-7-20-15(9-14)3-2-8-26-20/h2-9,11-13H,10H2,1H3,(H,25,31)
439501	480(KEGG)|481(KEGG)|476(DrugBank,KEGG)|23439(KEGG)|482(KEGG)|483(KEGG)|477(KEGG)|478(KEGG)	InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
5287610	191(DrugBank)	InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1
16759173	3156(KEGG)	InChI=1S/C23H36O7.Na/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28;/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28);/q;+1/p-1/t13-,14-,16+,17+,18+,19-,20-,22-;/m0./s1
16122643	1111(DrugBank)	InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
44201349	1719(TTD)|64146(TTD)	InChI=1S/C31H33F2N4O11P.Na/c1-17(38)34-13-20-14-37(30(42)47-20)19-4-5-27(24(33)10-19)46-16-31(48-49(43,44)45)6-8-35(9-7-31)26-12-25-21(11-23(26)32)28(39)22(29(40)41)15-36(25)18-2-3-18;/h4-5,10-12,15,18,20H,2-3,6-9,13-14,16H2,1H3,(H,34,38)(H,40,41)(H2,43,44,45);/q;+1/p-1/t20-;/m0./s1
979	4282(DrugBank)|2147(DrugBank)	InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
175468	5047(DrugBank)	InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
3950	81551(DrugBank)	InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
46936927	1431(DrugBank)	InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15+,16-,17-,21+/m0/s1
60774	1131(KEGG)	InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m0/s1
18432427	5644(DrugBank)	InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
444766	5770(DrugBank)	InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
4421	7155(TTD)|7153(TTD)	InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
43157	316(DrugBank)|1806(DrugBank)|7498(DrugBank)	InChI=1S/C6H4N2O2/c1-2-4-3-7-6(10)8-5(4)9/h1,3H,(H2,7,8,9,10)
43815	1128(DrugBank)|1132(DrugBank)|6532(DrugBank,KEGG)|1133(DrugBank)|3356(DrugBank)|1129(DrugBank)|6530(DrugBank)|1131(DrugBank)	InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
23670635	6536(TTD)	InChI=1S/C19H20F3NO3.Li/c1-23(13-18(24)25)12-11-17(14-5-3-2-4-6-14)26-16-9-7-15(8-10-16)19(20,21)22;/h2-10,17H,11-13H2,1H3,(H,24,25);/q;+1/p-1
1707	1017(DrugBank)	InChI=1S/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)
3103	6531(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C19H23NO/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3
3036108	7155(TTD)|7153(TTD)	InChI=1S/C22H27FN2O4/c23-17-8-5-15(6-9-17)4-3-11-24-20(22(29)25-12-1-2-13-25)21(28)16-7-10-18(26)19(27)14-16/h5-10,14,20-21,24,26-28H,1-4,11-13H2/t20-,21+/m0/s1
11502647	1111(DrugBank)	InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19,25-27H,7-10,12H2/t19-/m1/s1
5281042	1135(DrugBank,TTD)|590(DrugBank)|1129(DrugBank)|1131(DrugBank)	InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1
9564	6833(KEGG)	InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)
447249	2891(DrugBank)	InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
757	2539(DrugBank)	InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
2577	7298(KEGG)	InChI=1S/C11H16FN3O3/c1-2-3-4-5-6-13-10(17)15-7-8(12)9(16)14-11(15)18/h7H,2-6H2,1H3,(H,13,17)(H,14,16,18)
3161908	759(DrugBank)|760(DrugBank)	InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)
11259	6833(KEGG)	InChI=1S/C14H21N3O3S/c1-10-7-8-12(9-13(10)15)21(19,20)17-14(18)16-11-5-3-2-4-6-11/h7-9,11H,2-6,15H2,1H3,(H2,16,17,18)
23656870	1457(DrugBank)	InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
9647566	3725(TTD)	InChI=1S/C24H22N2O2/c1-19(24(27)26-25-18-8-11-20-9-4-2-5-10-20)28-23-16-14-22(15-17-23)21-12-6-3-7-13-21/h2-19H,1H3,(H,26,27)/b11-8+,25-18+
4636204	4317(DrugBank)	InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)
26934	154(DrugBank)|153(DrugBank)|148(DrugBank)|1812(DrugBank)|150(DrugBank)	InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9-/m1/s1
445957	1017(DrugBank)	InChI=1S/C21H24BrN5O2/c1-27(2)13-17(28)14-29-18-10-8-16(9-11-18)25-21-23-12-19(22)20(26-21)24-15-6-4-3-5-7-15/h3-12,17,28H,13-14H2,1-2H3,(H2,23,24,25,26)/t17-/m1/s1
5288602	1990(DrugBank)	InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
10376202	5837(DrugBank)|5836(DrugBank)	InChI=1S/C8H15NO6/c1-3(11)9-8-7(14)6(13)5(12)4(2-10)15-8/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m0/s1
5666	6532(KEGG)|6530(KEGG)	InChI=1S/C13H19NO3/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11/h3-6,11,14H,2,7-10H2,1H3
6604009	6870(TTD)	InChI=1S/C26H24N2O/c1-3-22(19-12-6-4-7-13-19)28-26(29)24-18(2)25(20-14-8-5-9-15-20)27-23-17-11-10-16-21(23)24/h4-17,22H,3H2,1-2H3,(H,28,29)/t22-/m0/s1
22162	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H
166553	5141(TTD)|5142(TTD)|5143(TTD)|5144(TTD)	InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)
52195	6331(DrugBank,TTD)	InChI=1S/C20H24N2O/c1-14(2)22-13-7-12-20(19(21)23)17-10-5-3-8-15(17)16-9-4-6-11-18(16)20/h3-6,8-11,14,22H,7,12-13H2,1-2H3,(H2,21,23)
5361	2147(DrugBank)|6261(DrugBank)|2492(DrugBank,TTD)|5320(DrugBank)|23408(DrugBank)|5029(DrugBank)	InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
6918736	5347(TTD)|207(TTD)|208(TTD)|10000(TTD)	InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+
853608	1387(DrugBank)	InChI=1S/C14H13NO2/c1-9(16)15-12-7-3-2-5-10(12)11-6-4-8-13(17)14(11)15/h2-3,5,7H,4,6,8H2,1H3
4057	1128(DrugBank)|1131(DrugBank)	InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
9953065	134(TTD)	InChI=1S/C18H20N4O/c23-14-8-6-13(7-9-14)20-18-15-10-11-19-17(15)21-16(22-18)12-4-2-1-3-5-12/h1-5,10-11,13-14,23H,6-9H2,(H2,19,20,21,22)
3052775	4129(KEGG)	InChI=1S/C12H13N.CH4O3S/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12;1-5(2,3)4/h1,3-6,12-13H,7-9H2;1H3,(H,2,3,4)/t12-;/m1./s1
16750040	2099(DrugBank)	InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1
9549217	5409(DrugBank)	InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1
447476	2147(DrugBank)|5644(DrugBank)|5328(DrugBank)	InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
15991546	5837(DrugBank)	InChI=1S/C16H13ClN2O2S/c17-13-7-9-6-12(19-16(9)22-13)15(21)18-11-5-8-3-1-2-4-10(8)14(11)20/h1-4,6-7,11,14,19-20H,5H2,(H,18,21)/t11-,14-/m1/s1
445856	4318(DrugBank)	InChI=1S/C7H16N2O/c1-7(2,3)5(8)6(10)9-4/h5H,8H2,1-4H3,(H,9,10)/t5-/m1/s1
5287969	1024(DrugBank)|5837(DrugBank)|1019(DrugBank)|1022(DrugBank)|983(DrugBank)|1956(DrugBank)|1020(DrugBank)|1025(DrugBank)|1017(DrugBank,TTD)|1021(DrugBank)	InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
445713	3845(DrugBank)|100529261(DrugBank)|9453(DrugBank)|5875(DrugBank)|2339(DrugBank)|2224(DrugBank)|2342(DrugBank)|5876(DrugBank)	InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
11765960	480(KEGG)|481(KEGG)|476(KEGG)|23439(KEGG)|482(KEGG)|483(KEGG)|477(KEGG)|478(KEGG)	InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1
15991574	10747(DrugBank)	InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2-/m0/s1
4199	1813(DrugBank)|3358(DrugBank)|1128(DrugBank)|6532(DrugBank)|3357(DrugBank,TTD)|4128(DrugBank,KEGG)|3356(DrugBank)|43(DrugBank)|1812(DrugBank)	InChI=1S/C17H22N4O/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21/h2-6,13H,7-12H2,1H3,(H,18,20)
11079	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H
16122635	5566(DrugBank)|5569(DrugBank)	InChI=1S/C14H14ClN/c15-13-8-6-12(7-9-13)14(10-16)11-4-2-1-3-5-11/h1-9,14H,10,16H2/t14-/m1/s1
5331010	890(DrugBank)|1017(DrugBank)	InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7,20H,(H2,16,22)(H2,17,23,24)
439302	5021(KEGG,TTD)	InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1
656665	9177(KEGG)|200909(KEGG)|285242(KEGG)|3359(KEGG,TTD)|170572(KEGG)	InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?
11138	3043(DrugBank)|3039(DrugBank)|3040(DrugBank)	InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
17754162	5645(DrugBank)	InChI=1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
6328756	6035(DrugBank)	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1
5288596	4313(DrugBank)	InChI=1S/C29H42N4O6S/c1-4-5-6-7-23-8-10-24(11-9-23)28(34)30-25-12-14-26(15-13-25)40(37,38)33(27(22(2)3)29(35)31-36)17-16-32-18-20-39-21-19-32/h8-15,22,27,36H,4-7,16-21H2,1-3H3,(H,30,34)(H,31,35)/t27-/m1/s1
2797541	231(DrugBank)	InChI=1S/C12H11N3O5/c16-11(17)6-2-5-10-13-12(14-20-10)8-3-1-4-9(7-8)15(18)19/h1,3-4,7H,2,5-6H2,(H,16,17)
66381	2908(KEGG)	InChI=1S/C27H36F2O5/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-26(18,6)27(17,29)21(32)12-25(16,5)22(14)20(31)13-34-23(33)24(2,3)4/h7-8,10,14,16-17,19,21-22,32H,9,11-13H2,1-6H3/t14-,16+,17+,19+,21+,22-,25+,26+,27+/m1/s1
70931	5217(DrugBank)	InChI=1S/C12H26O6/c1-13-3-5-15-7-9-17-11-12-18-10-8-16-6-4-14-2/h3-12H2,1-2H3
3075615	1813(TTD)|3350(TTD)|1814(TTD)	InChI=1S/C22H31N5/c1-2-5-21(6-3-1)27-17-15-26(16-18-27)14-11-19-7-9-20(10-8-19)25-22-23-12-4-13-24-22/h1-6,12-13,19-20H,7-11,14-18H2,(H,23,24,25)
49779607	1268(TTD)	InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
4288	760(DrugBank)	InChI=1S/C14H12F2N2O3S/c15-12-2-1-3-13(16)11(12)8-18-14(19)9-4-6-10(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
5287461	6714(DrugBank)	InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)
5330286	1019(TTD)	InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
27812	2099(TTD)	InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1
11143173	11096(DrugBank)	InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1
5288720	7150(DrugBank)	InChI=1S/C20H15NO4/c22-16(23)10-5-11-21-18-13-7-2-3-8-14(13)19(24)17(18)12-6-1-4-9-15(12)20(21)25/h1-4,6-9H,5,10-11H2,(H,22,23)
347402	125(DrugBank)	InChI=1S/C8H17NO/c1-2-3-4-5-6-7-9-8-10/h8H,2-7H2,1H3,(H,9,10)
5960	6035(DrugBank)|443(DrugBank)|80150(DrugBank)|10165(DrugBank)|4069(DrugBank)|8604(DrugBank)|445(DrugBank)|444(DrugBank)|122622(DrugBank)|6505(DrugBank)|159(DrugBank)|790(DrugBank)|91703(DrugBank)|440(DrugBank)|95(DrugBank)|2806(DrugBank)|10606(DrugBank)|1615(DrugBank)|55157(DrugBank)|2805(DrugBank)	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
124992	5009(DrugBank)	InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1
18502861	7134(DrugBank)|7417(DrugBank)|7416(DrugBank)|7419(DrugBank)	InChI=1S/C2H5NO2.Al.2H2O/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;2*1H2/q;+1;;/p-1
4369325	231(DrugBank)	InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
24178119	79784(DrugBank)	InChI=1S/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/t18-/m1/s1
5288910	28(DrugBank)	InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
5326727	5602(DrugBank)	InChI=1S/C18H12N2O/c21-15-4-1-12(2-5-15)14-9-16-17-11-19-8-7-13(17)3-6-18(16)20-10-14/h1-11,19H
4972	54205(DrugBank)|5742(DrugBank)	InChI=1S/C34H34N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
46936836	2821(DrugBank)	InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/t3-,4-/m0/s1
5311236	5737(KEGG)	InChI=1S/C22H38O5/c1-2-3-4-5-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-7-10-13-22(26)27/h6,9,18-21,24-25H,2-5,7-8,10-16H2,1H3,(H,26,27)/b9-6-/t18-,19-,20+,21-/m1/s1
46937043	2147(DrugBank)	InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/t18-,19+/m1/s1
5311027	5737(DrugBank,KEGG,TTD)|8644(DrugBank)|5733(DrugBank)|5731(DrugBank)	InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20-,21+,22+,23-,24+/m0/s1
4814	6915(KEGG)	InChI=1S/C21H20N4O3/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27)
451597	6167(DrugBank)	InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1
656586	2904(KEGG)|147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/2C21H27NO2.C4H6O6/c2*1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;5-1(3(7)8)2(6)4(9)10/h2*2-10,16,18,21,23-24H,11-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
3284	759(DrugBank)|760(DrugBank,TTD)	InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
5281074	5737(KEGG)	InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5-,14-12+;/t16-,17-,18+,19-,21+;/m1./s1
24892858	7498(KEGG)	InChI=1S/C5H4N4O.Na/c10-5-4-3(1-8-9-4)6-2-7-5;/h1-2H,(H,8,9)(H,6,7,10);/q;+1/p-1
16122633	5566(DrugBank)|5569(DrugBank)	InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)
5312137	801(DrugBank)|808(DrugBank)|805(DrugBank)|817(DrugBank)	InChI=1S/C19H21N3O3S/c1-22(2)26(24,25)14-7-8-18-15(11-14)16(19(23)21-18)10-13-9-12-5-3-4-6-17(12)20-13/h7-11,20H,3-6H2,1-2H3,(H,21,23)/b16-10-
2280	5644(DrugBank)	InChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
441080	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1
25096	3269(KEGG)	InChI=1S/C23H16O6.C21H27ClN2O2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-10,24-25H,11H2,(H,26,27)(H,28,29);1-9,21,25H,10-17H2
5360696	2902(KEGG)|2904(KEGG)|2905(KEGG)|2906(KEGG)|2903(KEGG)	InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18+/m1/s1
24756824	1457(DrugBank)	InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13,20H,1-2,4,7-9H2,(H,21,27)(H,22,23,25)
11578515	2261(TTD)|2263(TTD)	InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)
439236	4860(DrugBank)	InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1
5282180	5915(KEGG)|5914(KEGG)|5916(KEGG)	InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1
4991	590(DrugBank)|43(DrugBank,TTD)	InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
46936468	5837(DrugBank)	InChI=1S/C7H13NO6/c8-7(13)6-5(12)4(11)3(10)2(1-9)14-6/h2-6,9-12H,1H2,(H2,8,13)/t2-,3-,4+,5-,6-/m0/s1
6602106	7371(DrugBank)	InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
4369593	325(DrugBank)	InChI=1S/C16H24N2O12/c1-15(11(19)20)25-5-9(6-26-15)29-13(23)17-3-4-18-14(24)30-10-7-27-16(2,12(21)22)28-8-10/h9-10H,3-8H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)
6918456	64805(DrugBank,TTD)	InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3
44295736	6531(TTD)	InChI=1S/C24H25ClN2O/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19-,20-,22?,24?/m1/s1
71399	1813(KEGG)	InChI=1S/C18H18ClN3O.C4H6O4/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;5-3(6)1-2-4(7)8/h2-7,12H,8-11H2,1H3;1-2H2,(H,5,6)(H,7,8)
46936845	5226(DrugBank)	InChI=1S/C21H27BrN7O17P3/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(45-47(34,35)36)13(31)10(44-20)6-42-49(39,40)46-48(37,38)41-5-9-12(30)14(32)19(43-9)28-3-1-2-8(4-28)17(24)33/h1-4,7,9-10,12-15,19-20,30-32H,5-6H2,(H7-,23,24,25,26,33,34,35,36,37,38,39,40)/t9-,10-,12-,13-,14+,15+,19+,20+/m0/s1
16362	1813(DrugBank,KEGG,TTD)|801(DrugBank)|808(DrugBank)|3757(DrugBank)|147(KEGG)|805(DrugBank)|146(KEGG)|1814(DrugBank,KEGG)|148(KEGG)	InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
4075	5468(DrugBank)|1147(DrugBank)|4353(DrugBank)|240(DrugBank)|5743(DrugBank)|3551(DrugBank)|5742(DrugBank,TTD)	InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
5280483	2677(TTD)	InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
54911	3358(KEGG)|3356(KEGG)	InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H
6708742	142(TTD)	InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10?/m1/s1
159325	1071(TTD)	InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
46936546	5770(DrugBank)	InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27-,28+,30-/m1/s1
447966	7046(DrugBank)	InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
656986	43(DrugBank)	InChI=1S/C30H36N4/c1(3-11-20-31-27-19-22-32-26-16-8-5-13-23(26)27)2-4-12-21-33-30-24-14-6-9-17-28(24)34-29-18-10-7-15-25(29)30/h5-6,8-9,13-14,16-17,19,22H,1-4,7,10-12,15,18,20-21H2,(H,31,32)(H,33,34)
46936597	978(DrugBank)	InChI=1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8+,9+/m0/s1
16132264	4160(KEGG)|4157(KEGG)|4158(KEGG)|4159(KEGG)|4161(KEGG)	InChI=1S/C207H308N56O58S.H2O.Zn/c1-108(2)89-140(186(302)240-135(69-74-163(279)280)182(298)254-149(204(320)321)94-117-43-20-15-21-44-117)250-193(309)152-54-35-86-262(152)202(318)147(92-116-41-18-14-19-42-116)252-171(287)114(11)230-175(291)132(66-71-160(273)274)234-170(286)113(10)231-191(307)150(105-265)255-183(299)136(70-75-164(281)282)241-190(306)146(98-165(283)284)249-180(296)133(67-72-161(275)276)235-169(285)112(9)229-157(270)101-225-174(290)145(97-156(213)269)251-194(310)153-55-36-87-263(153)203(319)148(93-119-60-64-123(268)65-61-119)253-199(315)167(110(5)6)257-185(301)129(49-26-30-79-210)243-198(314)168(111(7)8)259-196(312)155-57-38-85-261(155)201(317)139(53-34-83-223-207(218)219)244-178(294)130(51-32-81-221-205(214)215)237-177(293)128(48-25-29-78-209)236-176(292)127(47-24-28-77-208)232-158(271)103-227-197(313)166(109(3)4)258-195(311)154-56-37-84-260(154)200(316)138(50-27-31-80-211)233-159(272)102-226-173(289)143(95-120-99-224-126-46-23-22-45-124(120)126)247-179(295)131(52-33-82-222-206(216)217)238-187(303)142(90-115-39-16-13-17-40-115)246-189(305)144(96-121-100-220-107-228-121)248-181(297)134(68-73-162(277)278)239-184(300)137(76-88-322-12)242-192(308)151(106-266)256-188(304)141(245-172(288)125(212)104-264)91-118-58-62-122(267)63-59-118;;/h13-23,39-46,58-65,99-100,107-114,125,127-155,166-168,224,264-268H,24-38,47-57,66-98,101-106,208-212H2,1-12H3,(H2,213,269)(H,220,228)(H,225,290)(H,226,289)(H,227,313)(H,229,270)(H,230,291)(H,231,307)(H,232,271)(H,233,272)(H,234,286)(H,235,285)(H,236,292)(H,237,293)(H,238,303)(H,239,300)(H,240,302)(H,241,306)(H,242,308)(H,243,314)(H,244,294)(H,245,288)(H,246,305)(H,247,295)(H,248,297)(H,249,296)(H,250,309)(H,251,310)(H,252,287)(H,253,315)(H,254,298)(H,255,299)(H,256,304)(H,257,301)(H,258,311)(H,259,312)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,320,321)(H4,214,215,221)(H4,216,217,222)(H4,218,219,223);1H2;/q;;+2/p-1/t112-,113-,114-,125-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,166-,167-,168-;;/m0../s1
449013	100(DrugBank)	InChI=1S/C19H21N3O2/c1-13(23)18(22-11-17(19(20)24)21-12-22)10-9-15-7-4-6-14-5-2-3-8-16(14)15/h2-8,11-13,18,23H,9-10H2,1H3,(H2,20,24)/t13-,18+/m0/s1
3037580	10188(DrugBank)|1195(DrugBank)	InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6+
5352062	8841(KEGG)|55869(KEGG)|83933(KEGG)|10013(KEGG)|10014(KEGG)|9734(KEGG)|9759(KEGG,TTD)|51564(KEGG)|3065(KEGG)|3066(KEGG)	InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
3488	3764(DrugBank)|8647(DrugBank)|3758(DrugBank)|1080(DrugBank)|1374(DrugBank)|6833(DrugBank,KEGG)|3762(DrugBank,TTD)|10060(DrugBank)|3767(DrugBank,KEGG)|19(DrugBank)	InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
46213929	3717(TTD)	InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)
56841107	135(TTD)	InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16-,17+,18-,22?/m0/s1
2513	2779(DrugBank)|231(DrugBank)|4846(DrugBank)	InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)
26133	2908(KEGG)	InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1
56928188	6531(KEGG,TTD)	InChI=1S/C18H23FINO2/c1-23-18(22)17-15(12-3-5-13(20)6-4-12)11-14-7-8-16(17)21(14)10-2-9-19/h3-6,14-17H,2,7-11H2,1H3/t14?,15-,16?,17+/m1/s1/i20-4
5078	3351(DrugBank,KEGG)|3355(DrugBank)|3352(DrugBank,KEGG,TTD)	InChI=1S/C15H19N5/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3
39042	5468(DrugBank)|5465(DrugBank,KEGG,TTD)|5467(DrugBank)	InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
10157080	4843(DrugBank)	InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
16217434	142(TTD)	InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/i7+1
312145	5347(DrugBank)|5295(DrugBank)|5290(DrugBank)|5294(DrugBank)	InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
11957417	890(DrugBank)|1017(DrugBank)	InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1
25174099	4317(DrugBank)	InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1
6857692	2160(DrugBank)	InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
2783	7124(DrugBank)|155(DrugBank)|154(DrugBank,KEGG,TTD)|4803(DrugBank)|153(DrugBank)	InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
23724881	4988(KEGG)	InChI=1S/2C18H21NO3.2C4H6O6.5H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;2*5-1(3(7)8)2(6)4(9)10;;;;;/h2*3,6,11-12,17H,4-5,7-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10);5*1H2/t2*11-,12+,17-,18-;2*1-,2-;;;;;/m0011...../s1
54684141	1723(KEGG)|3156(TTD)	InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
3081185	3784(TTD)	InChI=1S/C17H18FN3/c1-3-10-20(17-8-9-19-11-15(17)18)21-12-13(2)14-6-4-5-7-16(14)21/h4-9,11-12H,3,10H2,1-2H3
4870	6559(DrugBank,KEGG,TTD)	InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)
3902	1588(DrugBank,KEGG,TTD)	InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H
31100	1813(KEGG)	InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1
5281855	1457(DrugBank)	InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
5280531	5915(KEGG)|5914(KEGG)|5916(KEGG)	InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+
23694217	367(KEGG)	InChI=1S/C19H28O5S.Na.2H2O/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;;;/h3,13-16H,4-11H2,1-2H3,(H,21,22,23);;2*1H2/q;+1;;/p-1/t13-,14-,15-,16-,18-,19-;;;/m0.../s1
46937080	43(DrugBank)	InChI=1S/C13H18AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3/q+1/t12-/m0/s1
6323220	4846(DrugBank)	InChI=1S/C8H9N5O3/c9-7-11-5-4(6(14)12-7)13-3(1-10-5)2-16-8(13)15/h3H,1-2H2,(H4,9,10,11,12,14)/t3-/m1/s1
62920	778(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)	InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1
65483	4988(KEGG)|4986(KEGG)|4985(KEGG)	InChI=1S/C15H23NO.ClH/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;/h6-8,11,17H,3-5,9-10,12H2,1-2H3;1H
1548885	231(TTD)	InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9+
23724781	1128(DrugBank)|1129(DrugBank)|1131(DrugBank)	InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12?,13-,14+,15+,16?,17?;/m1./s1
5995	367(DrugBank,KEGG)	InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1
11992146	7867(DrugBank)|9261(DrugBank)	InChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)
46936298	51762(DrugBank)	InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6+,9+/m0/s1
4369414	760(DrugBank)	InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
46936959	58488(DrugBank)	InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14+,17-15+,22-20+,23-21+/t42-/m0/s1
47811	152(DrugBank)|3351(DrugBank)|1813(DrugBank,KEGG,TTD)|3358(DrugBank)|1815(DrugBank)|3352(DrugBank)|147(DrugBank)|3350(DrugBank)|1816(DrugBank)|146(DrugBank)|3357(DrugBank)|1814(DrugBank)|151(DrugBank)|3356(DrugBank)|148(DrugBank)|1812(DrugBank,KEGG,TTD)|150(DrugBank)	InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
6918253	1723(TTD)	
5289289	4129(DrugBank)	InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1
46936378	291(DrugBank)	InChI=1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20-,22+,23+,24-,25+,26+,29-,30-/m1/s1
60919	186(DrugBank)|185(DrugBank,TTD)	InChI=1S/C23H21N7O/c1-14-18-11-12-21(31)30(23(18)25-15(2)24-14)13-16-7-9-17(10-8-16)19-5-3-4-6-20(19)22-26-28-29-27-22/h3-10H,11-13H2,1-2H3,(H,26,27,28,29)
16130644	5104(DrugBank)	InChI=1S/C235H341N57O67/c1-20-120(13)194(290-218(342)155(69-83-184(246)303)258-198(322)122(15)254-201(325)149(63-77-178(240)297)263-211(335)157(71-85-187(307)308)270-221(345)166(97-117(7)8)280-222(346)164(95-115(3)4)277-199(323)124(17)256-235(359)196(125(18)294)292-234(358)195(121(14)21-2)291-217(341)148(58-38-42-94-239)261-205(329)150(64-78-179(241)298)265-212(336)158(72-86-188(309)310)272-227(351)172(104-131-111-251-142-52-32-27-47-137(131)142)284-215(339)159(73-87-189(311)312)267-208(332)153(67-81-182(244)301)269-226(350)170(257-126(19)295)102-129-109-249-140-50-30-25-45-135(129)140)233(357)275-154(68-82-183(245)302)209(333)264-151(65-79-180(242)299)207(331)266-156(70-84-186(305)306)210(334)260-146(56-36-40-92-237)204(328)287-175(107-185(247)304)230(354)274-161(75-89-191(315)316)214(338)282-169(101-128-59-61-134(296)62-60-128)225(349)271-160(74-88-190(313)314)213(337)279-165(96-116(5)6)220(344)268-152(66-80-181(243)300)206(330)259-145(55-35-39-91-236)202(326)278-167(98-118(9)10)224(348)288-176(108-193(319)320)231(355)262-147(57-37-41-93-238)203(327)283-171(103-130-110-250-141-51-31-26-46-136(130)141)219(343)255-123(16)200(324)289-177(114-293)232(356)281-168(99-119(11)12)223(347)286-173(105-132-112-252-143-53-33-28-48-138(132)143)228(352)273-162(76-90-192(317)318)216(340)285-174(106-133-113-253-144-54-34-29-49-139(133)144)229(353)276-163(197(248)321)100-127-43-23-22-24-44-127/h22-34,43-54,59-62,109-113,115-125,145-177,194-196,249-253,293-294,296H,20-21,35-42,55-58,63-108,114,236-239H2,1-19H3,(H2,240,297)(H2,241,298)(H2,242,299)(H2,243,300)(H2,244,301)(H2,245,302)(H2,246,303)(H2,247,304)(H2,248,321)(H,254,325)(H,255,343)(H,256,359)(H,257,295)(H,258,322)(H,259,330)(H,260,334)(H,261,329)(H,262,355)(H,263,335)(H,264,333)(H,265,336)(H,266,331)(H,267,332)(H,268,344)(H,269,350)(H,270,345)(H,271,349)(H,272,351)(H,273,352)(H,274,354)(H,275,357)(H,276,353)(H,277,323)(H,278,326)(H,279,337)(H,280,346)(H,281,356)(H,282,338)(H,283,327)(H,284,339)(H,285,340)(H,286,347)(H,287,328)(H,288,348)(H,289,324)(H,290,342)(H,291,341)(H,292,358)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H,313,314)(H,315,316)(H,317,318)(H,319,320)/t120-,121-,122-,123-,124-,125+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,194-,195-,196-/m0/s1
64119	5141(KEGG)|5153(KEGG)|5137(KEGG)|5142(KEGG)|5151(KEGG)|136(KEGG)|27115(KEGG)|5138(KEGG)|5140(KEGG)|5143(KEGG)|5139(KEGG)|50940(KEGG)|8622(KEGG)|5136(KEGG)|134(KEGG)|10846(KEGG)|135(KEGG)|5150(KEGG)|5144(KEGG)	InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
11840941	834(DrugBank)	InChI=1S/C21H29N3O7/c1-12(2)18(24-21(30)31-11-15-8-6-5-7-9-15)20(29)22-13(3)19(28)23-16(14(4)25)10-17(26)27/h5-9,12-13,16,18H,10-11H2,1-4H3,(H,22,29)(H,23,28)(H,24,30)(H,26,27)/t13-,16-,18-/m0/s1
5748376	6035(DrugBank)	InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8+,10+/m0/s1
5311067	2908(DrugBank,KEGG)|5319(TTD)	InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1
23015	2642(TTD)	InChI=1S/C18H20N4O2.2ClH/c1-21(2)12-6-11-19-18-13-7-3-4-8-14(13)20-15-9-5-10-16(17(15)18)22(23)24;;/h3-5,7-10H,6,11-12H2,1-2H3,(H,19,20);2*1H
121396	1373(DrugBank,KEGG,TTD)	InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1
46936572	3320(DrugBank)	InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28+,30+/m0/s1
46936666	34(DrugBank)	InChI=1S/C28H48N7O17P3S2/c1-4-5-6-10-56-13-19(37)57-11-9-30-18(36)7-8-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,21+,22-,23+,27+/m0/s1
46936510	5501(DrugBank)	InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20+,30-17+,32-24+/t31-,33+,34+,35+,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+,50+/m0/s1
9458	5742(KEGG)	InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)
23897	1813(DrugBank,KEGG,TTD)|1128(DrugBank)|3350(DrugBank)|3356(DrugBank)	InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3
446504	4321(DrugBank)|4312(DrugBank)	InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
54678486	1728(KEGG)|79001(KEGG)	InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
5489450	886(TTD)	InChI=1S/C48H62N8O13S/c1-5-7-16-38(53-41(57)24-21-31-19-22-34(23-20-31)69-70(66,67)68)45(62)51-28-42(58)56(29-33-27-50-37-18-12-11-14-35(33)37)48(65)54-39(17-8-6-2)46(63)55-44(61)36-15-10-9-13-32(36)25-30(3)52-47(64)40(49-4)26-43(59)60/h9-15,18-20,22-23,27,30,38-40,49-50H,5-8,16-17,21,24-26,28-29H2,1-4H3,(H,51,62)(H,52,64)(H,53,57)(H,54,65)(H,59,60)(H,55,61,63)(H,66,67,68)/t30-,38+,39+,40+/m1/s1
36431	3350(KEGG)	InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H
6433735	7421(TTD)	InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23-,24-,25?,27-/m1/s1
3380	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(DrugBank,KEGG)|2568(KEGG)|706(DrugBank)|2556(DrugBank,KEGG)|2560(KEGG)|2555(DrugBank,KEGG)|2558(DrugBank,KEGG)|2557(DrugBank,KEGG)|2567(KEGG)	InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
5281106	5743(DrugBank,TTD)|5742(DrugBank)	
9881504	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19)/t14-/m0/s1
68539	6532(KEGG)|6530(KEGG)	InChI=1S/C19H23ClN2.ClH/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22;/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3;1H
15953860	1803(DrugBank)	InChI=1S/C16H13F3N4/c17-10-5-12(19)11(18)3-8(10)9-4-16-22-14-6-21-2-1-15(14)23(16)7-13(9)20/h1-3,5-6,9,13H,4,7,20H2/t9-,13+/m1/s1
70119	126(DrugBank)	InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
130564	495(KEGG)|496(KEGG)	InChI=1S/2C17H18N3O3S.Mg/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h2*5-8H,9H2,1-4H3;/q2*-1;+2
6323362	4282(DrugBank)	InChI=1S/C12H13NO4/c1-16-12(15)7-10-6-11(13-17-10)8-2-4-9(14)5-3-8/h2-5,10,13H,6-7H2,1H3/t10-/m1/s1
38521	6530(DrugBank)	InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)
119828	4057(DrugBank)|5743(KEGG)	InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
4470566	7132(DrugBank)	InChI=1S/C21H20N4O4S2/c26-20-17-13-19-16(12-18(31-19)14-3-1-4-15(11-14)25(27)28)24(17)21(30)23(20)6-2-5-22-7-9-29-10-8-22/h1,3-4,11-13H,2,5-10H2
896	4544(DrugBank,KEGG)|4835(DrugBank)|801(DrugBank)|438(DrugBank)|808(DrugBank)|8288(DrugBank)|4353(DrugBank)|805(DrugBank)|811(DrugBank)|2099(DrugBank)|4543(DrugBank,KEGG,TTD)	InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
56603700	154(TTD)	InChI=1S/C18H22N2O4/c1-24-15-5-2-13(3-6-15)8-9-19-18(23)11-14-4-7-17(22)16(10-14)20-12-21/h2-7,10,12,18-19,22-23H,8-9,11H2,1H3,(H,20,21)
5593	1128(DrugBank,KEGG)|1132(DrugBank,KEGG,TTD)|1133(KEGG)|1129(DrugBank,KEGG)|1131(DrugBank,KEGG)	InChI=1S/C17H20N2O2/c1-2-19(12-14-8-10-18-11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
11651760	23621(DrugBank)	InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)
6918194	3359(TTD)	InChI=1S/C17H17FN4S.ClH.H2O/c1-11-10-13-15(12-4-2-3-5-14(12)18)20-17(21-16(13)23-11)22-8-6-19-7-9-22;;/h2-5,10,19H,6-9H2,1H3;1H;1H2
8520	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C21H25NO2.ClH/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19-20H,2,9,14-16H2,1H3;1H
3672	5468(DrugBank)|1080(DrugBank)|5327(DrugBank)|5743(DrugBank,KEGG,TTD)|2169(DrugBank)|596(DrugBank)|5742(DrugBank,KEGG)|7056(DrugBank)	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
4934	1128(DrugBank)	InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1
219100	8877(TTD)|10495(DrugBank)|56848(TTD)	InChI=1S/C15H12O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-8,16-17H,9H2
2165	3176(DrugBank,TTD)	InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
24762195	5566(DrugBank)|5569(DrugBank)	InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)
166551	155(KEGG)|154(KEGG)|147(KEGG)|146(KEGG)|153(KEGG)|148(KEGG)	InChI=1S/C18H23NO4.ClH/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14;/h4-9,11,18-23H,1-3,10,12H2;1H/t18-;/m0./s1
121938	5409(DrugBank)	InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2
445967	1017(DrugBank)	InChI=1S/C13H18N4O/c14-11-6-10-12(16-8-15-10)13(17-11)18-7-9-4-2-1-3-5-9/h6,8-9H,1-5,7H2,(H2,14,17)(H,15,16)
5282139	3269(KEGG)	InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
3609	154(KEGG)	InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)21(29)13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
10708341	2936(DrugBank)	InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
25127112	3716(KEGG)|3717(KEGG,TTD)	InChI=1S/C17H18N6.H3O4P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1
61100	4128(KEGG)|4129(KEGG)	InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)
25134250	23621(DrugBank)	InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)
5280961	5468(TTD)|2100(DrugBank)|7153(DrugBank)|2185(DrugBank)|8648(DrugBank)|2099(DrugBank)|10499(DrugBank)	InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
1102	7296(DrugBank)	InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
7027	3938(DrugBank)	InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
13017	127(DrugBank)|126(DrugBank)	InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
23644280	3162(DrugBank)	InChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15H,1-3,10-11H2,4-7H3,(H2,32,33,34,35,36);/q;+4/p-1
1478	5837(DrugBank)	InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1
6419941	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C16H21NO3.BrH/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;/h2-6,12-15,18H,7-10H2,1H3;1H/t12-,13+,14?,15?;
2541	185(DrugBank,KEGG,TTD)	InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)
5282379	5915(KEGG)|5914(KEGG)|5916(KEGG)	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14-
133021	30814(DrugBank)|240(DrugBank,TTD)|5743(DrugBank)	InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
36131	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C21H30N2O/c1-4-7-15-23(17-16-22(5-2)6-3)21(24)20-14-10-12-18-11-8-9-13-19(18)20/h8-14H,4-7,15-17H2,1-3H3
39186	778(KEGG)|786(DrugBank,TTD)|775(KEGG)|776(KEGG)|779(KEGG)|781(TTD)	InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
44631903	9261(DrugBank)	InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1
157052	3553(DrugBank)	InChI=1S/C24H30Cl2O6/c1-4-31-21(30)24(32-20(29)19(25)26)10-8-16-15-6-5-13-11-14(27)7-9-22(13,2)18(15)17(28)12-23(16,24)3/h7,9,11,15-19,28H,4-6,8,10,12H2,1-3H3/t15-,16-,17-,18+,22-,23-,24?/m0/s1
3345	4988(DrugBank,KEGG,TTD)|4986(DrugBank)|4985(DrugBank)	InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
156413	207(TTD)|208(TTD)|2064(TTD)|2066(TTD)|1956(TTD)|10000(TTD)	InChI=1S/C24H25ClFN5O3.2ClH/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16;;/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29);2*1H
4839	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3
5326966	43(DrugBank)	InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m1/s1
51353551	886(TTD)	InChI=1S/C34H31N5O6/c1-22(2)38(25-14-5-3-6-15-25)29(40)21-37-27-18-9-10-19-28(27)39(26-16-7-4-8-17-26)32(42)30(31(37)41)36-34(45)35-24-13-11-12-23(20-24)33(43)44/h3-20,22,30H,21H2,1-2H3,(H,43,44)(H2,35,36,45)/t30-/m0/s1
101532	152(KEGG)|147(KEGG)|146(KEGG)|151(KEGG)|148(KEGG)|150(KEGG)	InChI=1S/2C9H13NO2.C4H6O6/c2*1-10-6-9(12)7-2-4-8(11)5-3-7;5-1(3(7)8)2(6)4(9)10/h2*2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
5351	4351(TTD)	InChI=1S/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)
46936456	2172(DrugBank)	InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15-,16+,17+,18+,19+,20-,21-,24+,25+,26-/m1/s1
9690123	1128(TTD)|1131(TTD)	InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3/t17-,19-,25-/m0/s1
46936829	1990(DrugBank)|1991(DrugBank)	InChI=1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m1/s1
208902	4544(DrugBank,KEGG,TTD)|4543(DrugBank,KEGG,TTD)	InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)/t12-/m0/s1
115100	7124(DrugBank)|6037(DrugBank)|10800(DrugBank)|4583(DrugBank)|4790(DrugBank)|3567(DrugBank)	InChI=1S/C27H23N5O4/c33-23-17-25(26-29-31-32-30-26)36-24-16-20(11-14-22(23)24)28-27(34)19-9-12-21(13-10-19)35-15-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14,16-17H,4-5,8,15H2,(H,28,34)(H,29,30,31,32)
5327012	4860(DrugBank)	InChI=1S/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/t4-,5-,7-,8-,11-/m1/s1
4369393	279(DrugBank)	InChI=1S/C37H63NO28/c1-8-15(18(46)25(53)34(58-8)64-31-13(6-42)62-37(28(56)23(31)51)65-30-12(5-41)59-33(57)24(52)21(30)49)38-10-2-9(3-39)29(20(48)16(10)44)63-36-27(55)22(50)32(14(7-43)61-36)66-35-26(54)19(47)17(45)11(4-40)60-35/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,35-,36-,37-/m1/s1
5826	6531(DrugBank,KEGG)|147(DrugBank,TTD)|6532(KEGG)|134864(DrugBank)|6571(DrugBank)|148(DrugBank)|6530(DrugBank,KEGG)	InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1
66259	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C16H24N2O.ClH/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14;/h8,19H,6-7,9H2,1-5H3,(H,17,18);1H
446308	5320(DrugBank)	InChI=1S/C21H36O4/c1-20(2,3)17-21(4,5)18-7-9-19(10-8-18)25-16-15-24-14-13-23-12-11-22-6/h7-10H,11-17H2,1-6H3
10180	328(DrugBank)|7155(TTD)|7153(DrugBank,TTD)|7150(DrugBank)	InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3
57030	1723(DrugBank)	InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
46937052	5566(DrugBank)	InChI=1S/C22H20N6O/c23-17(5-14-9-25-20-4-2-1-3-19(14)20)13-29-18-6-15(8-24-11-18)21-7-16-10-27-28-22(16)12-26-21/h1,3-4,6-11,17H,2,5,12-13,23H2/t17-/m0/s1
15606	3934(DrugBank)	InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-9H2,1-2H3
3652	51284(DrugBank,TTD)|54106(DrugBank)	InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
3373	2564(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|55879(DrugBank,KEGG)|2554(DrugBank,KEGG,TTD)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(DrugBank,KEGG)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2558(DrugBank,KEGG)|2557(DrugBank,KEGG)|2567(DrugBank,KEGG)	InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3
448545	2339(TTD)	InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
5248	5624(DrugBank)|5627(DrugBank)	InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)
5282483	1813(KEGG)|1812(KEGG)	InChI=1S/C23H25F3N2OS.2ClH/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29;;/h1-2,4-8,16,29H,3,9-15H2;2*1H/b18-5-;;
46936727	4143(DrugBank)	InChI=1S/C5H9NO3/c1-9-3-2-4(6)5(7)8/h2-4H,6H2,1H3,(H,7,8)/b3-2+/t4-/m1/s1
9799221	3065(TTD)	InChI=1S/C21H23N3O3/c25-20(23-27)12-7-16-3-5-17(6-4-16)15-22-21(26)18-8-10-19(11-9-18)24-13-1-2-14-24/h3-12,27H,1-2,13-15H2,(H,22,26)(H,23,25)/b12-7+
5289214	2155(DrugBank)	InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1
5567	1813(KEGG)	InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
9819610	2645(DrugBank)	InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)
11350701	5465(KEGG)	InChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1
12793	6714(DrugBank)	InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
11963552	3326(DrugBank)	InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1+
5282494	2908(KEGG)	InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
5321765	30814(DrugBank)	InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
11441375	3791(DrugBank)	InChI=1S/C25H22N2O4/c1-29-23-13-20-21(14-24(23)30-2)26-11-10-22(20)31-17-8-9-18-15(12-17)4-3-5-19(18)25(28)27-16-6-7-16/h3-5,8-14,16H,6-7H2,1-2H3,(H,27,28)
46936394	3162(DrugBank)	InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+2/p-2/t24-,26-;/m0./s1
46936690	5320(DrugBank)	InChI=1S/C25H33NO3/c27-24(16-10-2-1-5-11-21-12-6-3-7-13-21)26-23(19-20-25(28)29)18-17-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,1-2,5,10-11,16-20H2,(H,26,27)(H,28,29)/t23-/m0/s1
72075	3269(KEGG)	InChI=1S/C19H24N2/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3
6241	5141(KEGG)|5153(KEGG)|5137(KEGG)|5142(KEGG)|5151(KEGG)|136(KEGG)|27115(KEGG)|5138(KEGG)|5140(KEGG)|5143(KEGG)|5139(KEGG)|50940(KEGG)|8622(KEGG)|5136(KEGG)|134(KEGG)|10846(KEGG)|135(KEGG)|5150(KEGG)|5144(KEGG)	InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
174697	3269(KEGG)	InChI=1S/C17H21NO.C6H8O7/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,17H,13-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
447873	5602(DrugBank)	InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
6102530	6036(DrugBank)|6035(DrugBank)|6037(DrugBank)	InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10+/m0/s1
4919	1128(DrugBank,KEGG)|1132(DrugBank,KEGG)|1133(KEGG)|1129(DrugBank,KEGG)|1131(DrugBank,KEGG)	InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
6398473	1268(TTD)	InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H-,28,31,32)/p+2/t14-/m1/s1
21115	2908(KEGG)	InChI=1S/C22H31O8P.2Na/c1-12-8-14-15-5-7-22(26,18(25)11-30-31(27,28)29)21(15,3)10-17(24)19(14)20(2)6-4-13(23)9-16(12)20;;/h4,6,9,12,14-15,17,19,24,26H,5,7-8,10-11H2,1-3H3,(H2,27,28,29);;/q;2*+1/p-2/t12-,14-,15-,17-,19+,20-,21-,22-;;/m0../s1
25113181	4233(DrugBank)	InChI=1S/C20H19F3N4O/c1-26-5-7-27(8-6-26)18-12-24-17-11-14(20(21,22)23)10-16(19(17)25-18)13-3-2-4-15(28)9-13/h2-4,9-12,28H,5-8H2,1H3
11235729	1803(DrugBank)	InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10-,11+,12-,13+,14+,15-,17?,18?/m1/s1
4192	2564(DrugBank,KEGG)|2561(DrugBank,KEGG)|200959(DrugBank)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|55879(DrugBank,KEGG)|2554(DrugBank,KEGG)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2569(DrugBank)|2559(DrugBank,KEGG)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2558(DrugBank,KEGG)|2557(DrugBank,KEGG)|2567(DrugBank,KEGG)	InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
17755582	3320(DrugBank)	InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+
444849	760(DrugBank)	InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1
654376	5315(DrugBank)	InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
11273	1588(KEGG)	InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
441361	4953(TTD)	InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2
11524144	90(DrugBank)|2280(DrugBank)	InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
46936347	610(DrugBank)|5138(DrugBank)|5573(DrugBank)	InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5+,6+,9+/m1/s1
71387	2908(KEGG)	InChI=1S/C22H26ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-16,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19-,20-,21-,22-/m0/s1
2059510	1111(DrugBank)	InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)
22529	3269(KEGG)	InChI=1S/2C19H20N2.C10H8O6S2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16)
23724859	3791(KEGG)|2324(KEGG)|2321(KEGG)|3815(KEGG)|5159(KEGG)	InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9-
33625	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)
24941248	5347(DrugBank)	InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1
448457	8644(DrugBank)	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
50515	7155(DrugBank)|7153(DrugBank)	InChI=1S/C16H17N3O2/c1-18(2)6-7-19-15(20)12-5-3-4-10-8-11(17)9-13(14(10)12)16(19)21/h3-5,8-9H,6-7,17H2,1-2H3
5362436	3360(KEGG,TTD)	InChI=1S/C16H23N5O/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15/h6-7,9-11,20H,3-5,8H2,1-2H3,(H3,17,18,21)/b12-11+
65335	64805(KEGG)	InChI=1S/C14H14ClNS.ClH/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14;/h1-4,6,8H,5,7,9-10H2;1H
71421	4988(KEGG)	InChI=1S/C29H33ClN2O3/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32(35)20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
54687412	5743(KEGG)|5742(KEGG)	InChI=1S/C15H13N3O4S.C2H7NO/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22;3-1-2-4/h2-9,19H,1H3,(H,16,17,20);4H,1-3H2
1990	4321(DrugBank)	InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
9926143	1815(TTD)	InChI=1S/C18H18N2O2/c21-18-9-8-15-7-6-14(12-17(15)22-18)13-19-10-11-20-16-4-2-1-3-5-16/h1-9,12,19-20H,10-11,13H2
7699	6331(DrugBank,TTD)	InChI=1S/C30H53NO11/c1-3-4-9-31-29-7-5-28(6-8-29)30(32)42-27-26-41-25-24-40-23-22-39-21-20-38-19-18-37-17-16-36-15-14-35-13-12-34-11-10-33-2/h5-8,31H,3-4,9-27H2,1-2H3
12308870	191(DrugBank)	InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6+/m0/s1
123920	5409(DrugBank)	InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
5192	3043(DrugBank)|3039(DrugBank)|3040(DrugBank)	InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
446978	5644(DrugBank)	InChI=1S/C34H35N5O2/c1-39(2,3)29-14-12-24(13-15-29)21-37-34(40)32-20-28-19-30(41-23-25-8-5-4-6-9-25)16-17-31(28)38(32)22-26-10-7-11-27(18-26)33(35)36/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
4927	1813(DrugBank)|801(DrugBank)|1128(DrugBank)|808(DrugBank)|1132(DrugBank)|805(DrugBank)|1133(DrugBank)|3356(DrugBank)|1129(DrugBank)|148(DrugBank)|1131(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
5288147	1508(DrugBank)|1512(DrugBank)	InChI=1S/C15H28N2O5/c1-9(2)5-6-16-14(21)11(7-10(3)4)17-15(22)12(18)8-13(19)20/h9-12,18H,5-8H2,1-4H3,(H,16,21)(H,17,22)(H,19,20)/t11-,12-/m0/s1
518601	2554(TTD)	InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3
42642645	3791(TTD)|4233(TTD)	InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42)
16137271	3643(TTD)	InChI=1S/C267H402N64O76S6/c1-29-32-33-34-35-36-37-38-39-40-50-64-204(347)280-95-52-51-61-170(265(404)405)298-256(395)197-63-54-97-331(197)264(403)220(147(28)336)330-248(387)182(110-154-71-79-160(340)80-72-154)309-240(379)178(106-150-59-48-43-49-60-150)307-237(376)177(105-149-57-46-42-47-58-149)289-207(350)120-282-223(362)162(62-53-96-281-267(276)277)291-227(366)163(84-91-209(352)353)288-206(349)119-283-225(364)192-126-409-410-127-193(252(391)314-187(266(406)407)115-203(275)346)319-241(380)181(109-153-69-77-159(339)78-70-153)308-245(384)185(113-201(273)344)312-231(370)168(86-93-211(356)357)295-233(372)172(99-134(6)7)300-229(368)164(81-88-198(270)341)293-238(377)179(107-151-65-73-157(337)74-66-151)305-235(374)173(100-135(8)9)304-250(389)189(123-333)315-253(392)195-129-412-411-128-194(318-232(371)166(83-90-200(272)343)292-228(367)169(87-94-212(358)359)297-258(397)216(142(22)23)327-262(401)217(143(24)30-2)323-205(348)116-268)254(393)320-196(255(394)329-219(146(27)335)263(402)316-190(124-334)251(390)328-218(144(25)31-3)261(400)322-195)130-413-408-125-191(317-236(375)174(101-136(10)11)301-242(381)183(111-155-117-278-131-285-155)310-230(369)165(82-89-199(271)342)294-244(383)186(114-202(274)345)313-259(398)213(139(16)17)324-222(361)161(269)104-148-55-44-41-45-56-148)224(363)284-121-208(351)290-188(122-332)249(388)311-184(112-156-118-279-132-286-156)243(382)303-176(103-138(14)15)247(386)325-214(140(18)19)257(396)296-167(85-92-210(354)355)226(365)287-145(26)221(360)299-171(98-133(4)5)234(373)306-180(108-152-67-75-158(338)76-68-152)239(378)302-175(102-137(12)13)246(385)326-215(141(20)21)260(399)321-192/h41-49,55-60,65-80,117-118,131-147,161-197,213-220,332-340H,29-40,50-54,61-64,81-116,119-130,268-269H2,1-28H3,(H2,270,341)(H2,271,342)(H2,272,343)(H2,273,344)(H2,274,345)(H2,275,346)(H,278,285)(H,279,286)(H,280,347)(H,282,362)(H,283,364)(H,284,363)(H,287,365)(H,288,349)(H,289,350)(H,290,351)(H,291,366)(H,292,367)(H,293,377)(H,294,383)(H,295,372)(H,296,396)(H,297,397)(H,298,395)(H,299,360)(H,300,368)(H,301,381)(H,302,378)(H,303,382)(H,304,389)(H,305,374)(H,306,373)(H,307,376)(H,308,384)(H,309,379)(H,310,369)(H,311,388)(H,312,370)(H,313,398)(H,314,391)(H,315,392)(H,316,402)(H,317,375)(H,318,371)(H,319,380)(H,320,393)(H,321,399)(H,322,400)(H,323,348)(H,324,361)(H,325,386)(H,326,385)(H,327,401)(H,328,390)(H,329,394)(H,330,387)(H,352,353)(H,354,355)(H,356,357)(H,358,359)(H,404,405)(H,406,407)(H4,276,277,281)/t143-,144-,145-,146+,147+,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,213-,214-,215-,216-,217-,218-,219-,220-/m0/s1
41022	6323(KEGG)|6331(KEGG)|6334(KEGG)|90134(KEGG)|3752(KEGG)|3757(KEGG)|81033(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C17H20F6N2O3.C2H4O2/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11;1-2(3)4/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26);1H3,(H,3,4)
108045	2904(TTD)	InChI=1S/C36H59N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-36(39)42-30-33-24-25-34(45-33)31-44-46(40,41)43-29-28-38-27-20-22-32-21-17-18-23-35(32)38/h17-18,20-23,27,33-34H,2-16,19,24-26,28-31H2,1H3,(H-,37,39,40,41)/p+1/t33-,34+/m0/s1
11464526	1513(DrugBank)	InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
1523687	4153(DrugBank)	InChI=1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/t5-,6-,7-,8-,9-/m0/s1
447371	5105(DrugBank)	InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)
46937033	5604(DrugBank)	InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/t13-/m1/s1
7970	4314(DrugBank)|4322(DrugBank)	InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
447872	5602(DrugBank)	InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
23644059	931(TTD)	InChI=1S/C28H34N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h17,20,26,29H,4-13H2,1-3H3,(H,30,33)
5289419	983(DrugBank)|1020(DrugBank)|1017(DrugBank)	InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)/b11-4-
17275	3269(KEGG,TTD)	InChI=1S/C17H19N3.ClH/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;/h1-10H,11-14H2,(H,18,19);1H
446399	5644(DrugBank)	InChI=1S/C25H27ClN4O3S/c26-22-3-1-21-18-24(4-2-20(21)17-22)34(32,33)30-15-13-29(14-16-30)25(31)19-7-11-28(12-8-19)23-5-9-27-10-6-23/h1-6,9-10,17-19H,7-8,11-16H2
46936905	58190(DrugBank)	InChI=1S/C4H8NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;/h2-3,6H,1,5H2,(H,8,9);;3*1H/q-1;+2;;;/p-3/t2-,3+;;;;/m0..../s1
46936746	5837(DrugBank)	InChI=1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m0/s1
11979006	2159(DrugBank)	InChI=1S/C22H20ClFN4O4S/c23-19-7-6-18(33-19)22(32)26-16-10-27(11-17(16)29)12-20(30)25-15-5-4-13(9-14(15)24)28-8-2-1-3-21(28)31/h1-9,16-17,29H,10-12H2,(H,25,30)(H,26,32)/t16-,17-/m0/s1
25174101	1432(DrugBank)|6714(DrugBank)	InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
3020376	6532(KEGG)	InChI=1S/C20H21FN2O.ClH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H
441310	1139(KEGG)|55584(KEGG)|1144(KEGG)|1141(KEGG)|8973(KEGG)|1135(KEGG)|1140(KEGG)|1134(KEGG)|1137(KEGG)|1138(KEGG)|57053(KEGG)|1142(KEGG)|1145(KEGG)|1146(KEGG)|1136(KEGG)|1143(KEGG)	InChI=1S/C22H25N2OS.C10H16O4S/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h1-6,8-11,19-21H,7,12-16H2;7H,3-6H2,1-2H3,(H,12,13,14)/q+1;/p-1
44129623	4048(DrugBank)	InChI=1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/t18-/m1/s1
25161177	5894(TTD)	InChI=1S/C17H12Cl2F3N7O2S/c1-6(28-15(31)12-11(19)13(23)27-5-26-12)16-25-4-9(32-16)14(30)29-10-2-7(17(20,21)22)8(18)3-24-10/h2-6H,1H3,(H,28,31)(H2,23,26,27)(H,24,29,30)/t6-/m1/s1
9844011	1111(DrugBank)	InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)
4158	6531(DrugBank,TTD)|6532(DrugBank)|6530(DrugBank)	InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
16204922	1728(KEGG)|79001(KEGG)	InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1
68740	9453(DrugBank)|2224(DrugBank,KEGG,TTD)	InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
44153089	5141(TTD)|1019(TTD)|5142(TTD)|5143(TTD)|5144(TTD)|1017(TTD)|1021(TTD)	InChI=1S/C23H25NO7S/c1-5-31-20-12-15(9-10-19(20)30-3)18(13-32(4,28)29)24-22(26)17-8-6-7-16(11-14(2)25)21(17)23(24)27/h6-10,12,18H,5,11,13H2,1-4H3/t18-/m1/s1
71364	290(DrugBank)|624(DrugBank,TTD)	InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38?,39-,40-,41-,42-,43?,44?,45?,46?/m0/s1
644241	5156(KEGG)|27(TTD)|25(DrugBank,KEGG,TTD)|3815(DrugBank,KEGG,TTD)|5159(KEGG)	InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
16720766	9039(TTD)	InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15+,18-,19-/m0/s1
3278	476(DrugBank)|6557(DrugBank,KEGG,TTD)|6558(KEGG)	InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
444412	275(DrugBank)	InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
25227436	207(TTD)|208(TTD)|10000(TTD)	InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1
102232	2100(KEGG)|2099(KEGG)	InChI=1S/C27H36O6/c1-5-23(28)31-17-9-11-18-16(14-17)8-10-20-19(18)12-13-27(4)21(20)15-22(32-24(29)6-2)26(27)33-25(30)7-3/h9,11,14,19-22,26H,5-8,10,12-13,15H2,1-4H3/t19-,20-,21+,22-,26+,27+/m1/s1
3038522	2322(DrugBank,TTD)|80310(DrugBank)	InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)
23647763	10988(DrugBank)	InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)
54477	1813(DrugBank,KEGG,TTD)|10280(DrugBank,KEGG)|1815(DrugBank)|1814(DrugBank)|3356(DrugBank)	InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1
46936893	1892(DrugBank)	InChI=1S/C32H47N8O17P3S/c1-32(2,27(44)30(45)35-12-11-22(41)34-13-14-61-23(42)10-7-19-5-8-20(9-6-19)39(3)4)16-54-60(51,52)57-59(49,50)53-15-21-26(56-58(46,47)48)25(43)31(55-21)40-18-38-24-28(33)36-17-37-29(24)40/h5-10,17-18,21,25-27,31,43-44H,11-16H2,1-4H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b10-7+/t21-,25+,26-,27+,31+/m0/s1
23725064	6755(DrugBank,KEGG)|6753(KEGG)|6869(DrugBank)|6751(KEGG)|6754(KEGG)|6752(DrugBank,KEGG)	InChI=1S/C57H70N12O9S2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73)
8226	3351(KEGG)|152(KEGG)|3354(KEGG)|1813(KEGG)|3355(KEGG)|3352(KEGG)|3350(KEGG)|147(KEGG)|146(KEGG)|151(KEGG)|148(KEGG)|150(KEGG)|1812(DrugBank,TTD)	InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
10158453	64805(KEGG)	InChI=1S/C20H20FNO3S.ClH/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21;/h2-5,10,13,19H,6-9,11H2,1H3;1H
443967	2908(KEGG)	InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
39859	154(KEGG,TTD)	InChI=1S/2C13H21NO3.H2O4S/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h2*4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4)
16137828	2692(TTD)	InChI=1S/C221H366N72O67S/c1-25-28-30-53-163(308)260-145(92-120-54-58-122(299)59-55-120)198(343)255-116(21)179(324)276-150(96-169(316)317)199(344)256-117(22)180(325)291-172(111(16)26-2)214(359)284-147(91-119-43-31-29-32-44-119)206(351)293-174(118(23)298)215(360)285-149(95-162(230)307)205(350)289-155(104-297)210(355)280-146(93-121-56-60-123(300)61-57-121)203(348)267-130(51-41-83-248-220(240)241)186(331)266-126(46-34-36-78-223)197(342)290-171(110(14)15)212(357)283-141(87-106(6)7)183(328)252-100-166(311)258-133(63-70-157(225)302)190(335)278-144(90-109(12)13)202(347)288-152(101-294)208(353)257-115(20)178(323)262-128(49-39-81-246-218(236)237)185(330)265-125(45-33-35-77-222)189(334)277-143(89-108(10)11)201(346)279-142(88-107(8)9)200(345)272-137(66-73-160(228)305)195(340)282-151(97-170(318)319)207(352)292-173(112(17)27-3)213(358)274-139(76-85-361-24)196(341)287-153(102-295)209(354)268-131(52-42-84-249-221(242)243)187(332)270-135(64-71-158(226)303)192(337)269-132(62-69-156(224)301)182(327)251-99-165(310)259-134(67-74-167(312)313)191(336)286-154(103-296)211(356)281-148(94-161(229)306)204(349)273-136(65-72-159(227)304)193(338)271-138(68-75-168(314)315)194(339)264-124(47-37-79-244-216(232)233)181(326)250-98-164(309)253-113(18)176(321)261-127(48-38-80-245-217(234)235)184(329)254-114(19)177(322)263-129(50-40-82-247-219(238)239)188(333)275-140(175(231)320)86-105(4)5/h28-32,43-44,54-61,105-118,124-155,171-174,294-300H,25-27,33-42,45-53,62-104,222-223H2,1-24H3,(H2,224,301)(H2,225,302)(H2,226,303)(H2,227,304)(H2,228,305)(H2,229,306)(H2,230,307)(H2,231,320)(H,250,326)(H,251,327)(H,252,328)(H,253,309)(H,254,329)(H,255,343)(H,256,344)(H,257,353)(H,258,311)(H,259,310)(H,260,308)(H,261,321)(H,262,323)(H,263,322)(H,264,339)(H,265,330)(H,266,331)(H,267,348)(H,268,354)(H,269,337)(H,270,332)(H,271,338)(H,272,345)(H,273,349)(H,274,358)(H,275,333)(H,276,324)(H,277,334)(H,278,335)(H,279,346)(H,280,355)(H,281,356)(H,282,340)(H,283,357)(H,284,359)(H,285,360)(H,286,336)(H,287,341)(H,288,347)(H,289,350)(H,290,342)(H,291,325)(H,292,352)(H,293,351)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H4,232,233,244)(H4,234,235,245)(H4,236,237,246)(H4,238,239,247)(H4,240,241,248)(H4,242,243,249)/b30-28+/t111-,112-,113-,114-,115-,116-,117-,118+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,171-,172-,173-,174-/m0/s1
65327	6532(KEGG)|6530(KEGG)	InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H
443939	7155(KEGG)|7153(KEGG)	InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1
9305	5566(DrugBank)|389434(DrugBank)|5644(DrugBank)|5569(DrugBank)	InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
46207586	6790(TTD)	InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
71413	6323(KEGG)|6331(KEGG)|6334(KEGG)|3757(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C22H30N2.ClH/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22;/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3;1H
611002	5292(DrugBank)	InChI=1S/C14H10N2O2/c17-10-7-5-9(6-8-10)15-13-11-3-1-2-4-12(11)16-14(13)18/h1-8,17H,(H,15,16,18)
3948	7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)
18340	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C12H18N2O4.ClH/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13;/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16);1H
66898	2020(DrugBank)|6820(DrugBank)	InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
938	4837(DrugBank)|338442(DrugBank)|23475(DrugBank)|8843(DrugBank)	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
5288679	6256(DrugBank)|10062(DrugBank)	InChI=1S/C24H20N2O3/c1-29-20-14-12-19(13-15-20)25-22-21(18-10-6-3-7-11-18)23(27)26(24(22)28)16-17-8-4-2-5-9-17/h2-15,25H,16H2,1H3
34869	6532(DrugBank)|6530(DrugBank)	InChI=1S/C22H27NO2.ClH/c24-21(25)13-3-1-2-8-16-23-22-19-11-6-4-9-17(19)14-15-18-10-5-7-12-20(18)22;/h4-7,9-12,22-23H,1-3,8,13-16H2,(H,24,25);1H
440005	4842(DrugBank)|4846(DrugBank)	InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/t4-/m0/s1
446245	200895(DrugBank)	InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
10062713	1513(DrugBank)	InChI=1S/C18H27NO3/c1-4-5-11-16(13-20)19-18(21)22-17(14(2)3)12-15-9-7-6-8-10-15/h6-10,13-14,16-17H,4-5,11-12H2,1-3H3,(H,19,21)/t16-,17+/m0/s1
444599	4314(DrugBank)|4322(DrugBank)	InChI=1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
23665410	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
11467166	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1
6466	344752(DrugBank)	InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
448288	10988(DrugBank)	InChI=1S/C17H27N3O2/c1-12-7-9-14(10-8-12)19-20-17(22)16(21)15(18)11-13-5-3-2-4-6-13/h7-10,13,15-16,19,21H,2-6,11,18H2,1H3,(H,20,22)/t15-,16+/m1/s1
46936725	2948(DrugBank)|8654(DrugBank)|5152(DrugBank)	InChI=1S/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13+/m0/s1
23663977	2908(KEGG)	InChI=1S/C33H49NO10S.Na/c1-21-17-23-24-12-14-33(40,32(24,3)19-26(36)30(23)31(2)13-11-22(35)18-25(21)31)27(37)20-44-29(39)10-8-6-5-7-9-28(38)34(4)15-16-45(41,42)43;/h11,13,18,21,23-24,26,30,36,40H,5-10,12,14-17,19-20H2,1-4H3,(H,41,42,43);/q;+1/p-1/t21-,23-,24-,26-,30+,31-,32-,33-;/m0./s1
44422489	3932(DrugBank)	InChI=1S/C20H18N4/c1-14-7-6-8-15(2)19(14)23-20-18-11-21-13-24(18)17(12-22-20)16-9-4-3-5-10-16/h3-13H,1-2H3,(H,22,23)
2370	1129(DrugBank)	InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
23680530	2908(KEGG)	InChI=1S/C26H34O8.Na/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24;/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31);/q;+1/p-1/t14-,16-,17-,19-,23+,24-,25-,26-;/m0./s1
11655511	3832(DrugBank)	InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
9931194	367(KEGG)	InChI=1S/C27H34O3/c1-26-14-12-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)15-13-23(21)26)30-25(29)16-18-6-4-3-5-7-18/h3-7,17,21-24H,8-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1
46937022	6167(DrugBank)	InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29+,30-,31+,32-,34+,35+/m1/s1
11485425	5409(DrugBank)	InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
6713579	279(DrugBank)	InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6-/m0/s1
2554	6323(KEGG)|6331(DrugBank,KEGG)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
15020	367(KEGG)	InChI=1S/C20H32O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h12-13,15-18,22H,4-11H2,1-3H3/t12-,13-,15-,16-,17-,18-,19-,20-/m0/s1
314123	1017(DrugBank)	InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)
11963944	1528(DrugBank)	InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15?,29-16?,30-17-,31-16-,32-17?,33-18?,34-18-;
46936574	276(DrugBank)|280(DrugBank)|279(DrugBank)|277(DrugBank)|278(DrugBank)	InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6+,7+/m0/s1
5740	2203(DrugBank)	InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
11963739	4151(DrugBank)	InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+5
9832383	6869(TTD)	InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1
8747	760(DrugBank)	InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);
77993	3351(DrugBank,KEGG,TTD)|3354(DrugBank)|3355(DrugBank)|3352(DrugBank,KEGG,TTD)|3363(DrugBank)|3350(DrugBank)|3357(DrugBank)	InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1
5723	5144(DrugBank)	InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)
441350	7054(DrugBank,KEGG)	InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1
46885626	9212(TTD)|6795(TTD)	InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
9802545	1813(KEGG)|3356(KEGG)	InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1
56603668	2339(TTD)	InChI=1S/C29H39FN4O3S2/c1-19(2)37-28(35)26(12-15-38-4)33-20(3)25-16-23(8-7-21(25)11-13-30)32-18-24-9-10-27(34-24)39-29(36)22-6-5-14-31-17-22/h5-8,14,16-17,19,24,26-27,32-34H,3,9-13,15,18H2,1-2,4H3/t24-,26-,27-/m0/s1
6852168	2159(DrugBank)	InChI=1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1
114683	4057(DrugBank)	InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H
55466	5226(DrugBank)	InChI=1S/C14H23N3O10.2C7H17NO5.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
6102684	10988(DrugBank)	InChI=1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)
1055	4953(DrugBank)	InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
2138	7177(DrugBank)|64499(DrugBank)	InChI=1S/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)
5289320	5644(DrugBank)	InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1
4369429	2147(DrugBank)	InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H,28,31)/t14-/m1/s1
46937002	6095(DrugBank)	InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1
39764	1144(KEGG)|1140(KEGG)|1134(KEGG)|1145(KEGG)|1146(KEGG)	InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1
46936633	5836(DrugBank)	InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1
91649	367(TTD)	InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
3140	2891(DrugBank)	InChI=1S/C8H2N4O6/c13-7-8(14)10-4-2-6(12(17)18)5(11(15)16)1-3(4)9-7/h1-2H
444033	2908(DrugBank)	InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29?,30-,31-,32+/m0/s1
441336	2908(KEGG)	InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1
11954230	152(KEGG)|1813(KEGG)|3358(KEGG)|147(KEGG)|146(KEGG)|3357(KEGG)|151(KEGG)|3356(KEGG)|148(KEGG)|150(KEGG)	InChI=1S/C19H24N2OS.ClH/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;/h5-11,14H,12-13H2,1-4H3;1H/t14-;/m1./s1
5359371	4988(DrugBank)	InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1
30487	147(TTD)	InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t10-,12+/m0/s1
4939	43(DrugBank)	InChI=1S/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1
11488320	2064(TTD)	InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)
46936555	4069(DrugBank)|2683(DrugBank)	InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12-,13-,14+,15-,16+/m1/s1
10274777	5465(TTD)	InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
5289110	4322(DrugBank)	InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
56949517	5287(TTD)	InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
44154047	6850(TTD)	
24812717	3791(DrugBank)	InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)
439285	2760(DrugBank)	InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
5865	2908(DrugBank,TTD)|3290(DrugBank)	InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
1060	5313(DrugBank)|9194(DrugBank)|9123(DrugBank)|9122(DrugBank)|18(DrugBank,TTD)|5315(DrugBank)|5162(DrugBank)|23539(DrugBank)|5091(DrugBank)|9120(DrugBank)|64902(DrugBank)|6567(DrugBank)|6566(DrugBank)|9121(DrugBank)	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
3759	4128(DrugBank,KEGG,TTD)|4129(DrugBank,KEGG)	InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
60795	152(DrugBank)|3351(DrugBank)|1813(DrugBank,KEGG,TTD)|3354(DrugBank)|3358(DrugBank)|1128(DrugBank)|1132(DrugBank)|1815(DrugBank)|3352(DrugBank)|3363(DrugBank)|147(DrugBank)|3350(DrugBank,KEGG)|1816(DrugBank)|1133(DrugBank)|3359(DrugBank)|3362(DrugBank)|1814(DrugBank)|151(DrugBank)|3356(DrugBank,KEGG)|1129(DrugBank)|148(DrugBank)|1131(DrugBank)|1812(DrugBank)|3269(DrugBank)|150(DrugBank)	InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
3035241	3480(TTD)	InChI=1S/C16H22ClN3O2/c1-22-15-8-13(18)12(17)7-11(15)16(21)19-14-4-6-20-5-2-3-10(14)9-20/h7-8,10,14H,2-6,9,18H2,1H3,(H,19,21)
16760633	6093(TTD)	InChI=1S/C16H21N3O2S.2ClH/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2;;/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3;2*1H/t13-;;/m1../s1
5288116	1612(DrugBank)	InChI=1S/C12H11N3/c13-11-7-9-6-5-8-3-1-2-4-10(8)12(9)15-14-11/h1-4,7H,5-6H2,(H2,13,14)
15942672	25(DrugBank)	InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)
25011729	2050(DrugBank)	InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)
5287488	6714(DrugBank)	InChI=1S/C8H9O6P/c1-13-7-4-2-3-6(5-9)8(7)14-15(10,11)12/h2-5H,1H3,(H2,10,11,12)
46936699	279(DrugBank)	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(29)16(33)13(8)30)15(32)20(37)25(41-6)44-22-9(4-28)43-24(21(38)18(22)35)40-5-10-14(31)17(34)19(36)23(39)42-10/h2,6,8-39H,3-5H2,1H3/t6-,8-,9+,10+,11+,12-,13-,14+,15+,16+,17-,18-,19+,20-,21-,22-,23+,24-,25+/m1/s1
802	30814(DrugBank)|883(DrugBank)|6500(DrugBank)	InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
657272	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
5284594	4988(KEGG)|4986(KEGG)	InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1
5288867	1513(DrugBank)	InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
6506051	3351(TTD)|3352(TTD)	InChI=1S/C22H23Cl2N3OS.ClH/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17;/h2-7,14-15H,8-13H2,1H3;1H/b21-14-;
65825	3764(KEGG)|3752(KEGG)|3784(KEGG)|3757(KEGG)|3767(KEGG)	InChI=1S/C19H32N2/c1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16/h15-18H,1-14H2
25210	7915(DrugBank)|6557(DrugBank)	InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1
2812	1576(TTD)|3783(DrugBank)	InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
441074	6331(DrugBank,TTD)|3757(DrugBank)|3775(DrugBank)|9424(DrugBank)	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
5326925	5644(DrugBank)	InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17+,18+/m0/s1
44148156	3320(TTD)	InChI=1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24?,25+,27-,29+;/m1./s1
62969	778(KEGG)|3747(KEGG)|3763(KEGG)|3744(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)|3743(KEGG)|3738(KEGG)	InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H
656969	5142(DrugBank)|5144(DrugBank)	InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3
46936342	58488(DrugBank)	InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m0/s1
4635864	1158(DrugBank)	InChI=1S/C4H11N3O2/c1-7(4(5)6)2-3(8)9/h4H,2,5-6H2,1H3,(H,8,9)
5365247	6532(DrugBank)|4128(DrugBank)|4129(DrugBank)	InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-
151170	5141(TTD)|5142(DrugBank,TTD)|5143(TTD)|5144(DrugBank,TTD)	InChI=1S/C20H25NO4/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23)
2725	6531(DrugBank)|6532(DrugBank)|6530(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
16040289	3791(DrugBank)	InChI=1S/C24H20N4O2/c29-24(22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18)28-19-8-10-21(11-9-19)30-20-5-2-1-3-6-20/h1-16H,17H2,(H,26,27)(H,28,29)
10364826	5602(DrugBank)	InChI=1S/C24H25FN4O2/c1-31-21-8-2-16(3-9-21)24(30)29-23-15-18(11-13-27-23)17-10-12-26-22(14-17)28-20-6-4-19(25)5-7-20/h4-7,10-16,21H,2-3,8-9H2,1H3,(H,26,28)(H,27,29,30)
71353	3351(DrugBank)|3358(DrugBank)|3350(DrugBank)	InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1
4932	6323(KEGG)|6331(DrugBank,KEGG)|6334(KEGG)|3757(DrugBank,TTD)|153(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3
4316	760(DrugBank)	InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
13559281	5241(TTD)	InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1
5280581	5743(DrugBank)|5742(DrugBank,TTD)	InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-
6227	5742(DrugBank)	InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)
9690113	1394(TTD)	InChI=1S/C31H31F3N8O8S2.2ClH/c1-39-5-7-40(8-6-39)24-17(33)9-15-23(19(24)34)41(4-3-32)10-16(25(15)43)30(48)50-11-14-12-51-28-21(27(45)42(28)22(14)29(46)47)37-26(44)20(38-49-2)18-13-52-31(35)36-18;;/h9-10,13,21,28H,3-8,11-12H2,1-2H3,(H2,35,36)(H,37,44)(H,46,47);2*1H/b38-20-;;/t21-,28-;;/m1../s1
43860	207(TTD)|208(TTD)|10000(TTD)	InChI=1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1
2448	1813(KEGG)	InChI=1S/C21H23BrFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
2969	5045(DrugBank)|51228(DrugBank)	InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
4249	1813(KEGG)	InChI=1S/C22H26FNO2/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18/h4-11,26H,2-3,12-16H2,1H3
73271	1806(DrugBank)	InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)
46936280	2648(DrugBank)|8850(DrugBank)|10524(DrugBank)|39(DrugBank)|1384(DrugBank)|1622(DrugBank)|1431(DrugBank)|3156(DrugBank)	InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16-,20+/m0/s1
13789	4306(KEGG)	InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1
445015	3845(DrugBank)|100529261(DrugBank)|2339(DrugBank)|2342(DrugBank)	InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+
23624249	816(DrugBank)	InChI=1S/C19H20N8/c1-21-16-11-17(23-18-10-15(26-27-18)13-4-5-13)25-19(24-16)22-14-6-2-12(3-7-14)8-9-20/h2-3,6-7,10-11,13H,4-5,8H2,1H3,(H4,21,22,23,24,25,26,27)
78607	1066(DrugBank)	InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2
46936514	4193(DrugBank)	InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29-/m1/s1
4909	1139(DrugBank)|2564(DrugBank)|2898(DrugBank)|2561(DrugBank)|2565(DrugBank)|2566(DrugBank)|2891(DrugBank)|55879(DrugBank)|2554(DrugBank,TTD)|2563(DrugBank)|2562(DrugBank)|2559(DrugBank)|1137(DrugBank)|2568(DrugBank)|2556(DrugBank)|89832(DrugBank)|2560(DrugBank)|2555(DrugBank)|2558(DrugBank)|2557(DrugBank)|2567(DrugBank)	InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
10204	1645(DrugBank)|1646(DrugBank)	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1
10461508	5347(TTD)	InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25?,26?,28-/m1/s1
54676038	79001(KEGG)	InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
27661	2977(DrugBank)	InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1
3331	116443(DrugBank)|2904(DrugBank)|2903(DrugBank)	InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)
64145	624(TTD)	InChI=1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)
6420178	2152(DrugBank)|2155(DrugBank)	InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,20-21,23H,(H3,18,19)/b17-14-
17754178	126(DrugBank)	InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10+/m0/s1
1615	3358(DrugBank)|6531(DrugBank)|6532(DrugBank)|3357(DrugBank)|6571(DrugBank)|3356(DrugBank)|6530(DrugBank)	InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
46936603	4153(DrugBank)	InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4-,5+,6-,7-/m0/s1
11522441	367(DrugBank)	InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)
5282419	6323(KEGG)|6331(KEGG)|6334(KEGG)|6336(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C18H28N2O.ClH.H2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H;1H2
6914573	586(DrugBank)	InChI=1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)
11223	3269(KEGG)	InChI=1S/C18H22ClNO.ClH/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16;/h4-12H,13-14H2,1-3H3;1H
5288688	3683(DrugBank)	InChI=1S/C33H38N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17,20,22,29-30,35H,14-16,18-19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1
5311254	1814(TTD)	InChI=1S/C17H22N4O/c1-20-12-7-8-13(20)10-11(9-12)18-17(22)16-14-5-3-4-6-15(14)21(2)19-16/h3-6,11-13H,7-10H2,1-2H3,(H,18,22)/t11?,12-,13+
20179	152(KEGG)|151(KEGG)|150(KEGG)	InChI=1S/C9H9Cl2N3.ClH/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9;/h1-3H,4-5H2,(H2,12,13,14);1H
46936333	2246(DrugBank)|3082(DrugBank)|9955(DrugBank)	InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3-,4+,6+/m1/s1
44550597	142(TTD)	InChI=1S/C19H20N4O.ClH/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);1H/t14-;/m1./s1
656917	6010(DrugBank)	InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
6915944	4353(DrugBank)	InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
46174074	5141(KEGG)|5153(KEGG)|5137(KEGG)|5142(KEGG)|5151(KEGG)|27115(KEGG)|5138(KEGG)|5140(KEGG)|5143(KEGG)|5139(KEGG)|50940(KEGG)|8622(KEGG)|5136(KEGG)|10846(KEGG)|5150(KEGG)|5144(KEGG)	InChI=1S/2C20H21NO4.H2O4S/c2*1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-5(2,3)4/h2*5-8,10-12H,9H2,1-4H3;(H2,1,2,3,4)
11707110	5604(KEGG)|5605(KEGG)	InChI=1S/C26H23FIN5O4/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34)
13602803	4830(DrugBank)	InChI=1S/C10H16N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6-/m1/s1
10457944	7421(DrugBank)|8648(DrugBank)	InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1
6505803	3320(TTD)	InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
5902	1131(KEGG)	InChI=1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3
9547943	1520(DrugBank)	InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1
4761	3269(DrugBank,KEGG,TTD)	InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3
60779	7280(KEGG)|10383(KEGG)|56604(KEGG)|84617(KEGG)|81027(KEGG)|10382(KEGG)|347733(KEGG)|347688(KEGG)|203068(KEGG)|10381(KEGG)	InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28?,37-,38+,39+,42+,43+,44-,45-;2*1-,2-/m011/s1
5289514	1432(DrugBank)	InChI=1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3
46870043	2099(DrugBank)|10499(DrugBank)	InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,21,24H,1,8H2/b15-11+
38852	152(KEGG)|151(KEGG)|1644(KEGG)|150(KEGG)	InChI=1S/2C10H13NO4.3H2O/c2*1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6;;;/h2*2-4,12-13H,5,11H2,1H3,(H,14,15);3*1H2/t2*10-;;;/m00.../s1
36523	2798(DrugBank,KEGG,TTD)	InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)
9577221	5241(TTD)	InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1
46174134	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1
46937115	83903(DrugBank)	InChI=1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
2474	6323(KEGG)|6331(KEGG)|6334(KEGG)|6336(DrugBank,KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|5731(DrugBank)	InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)
216239	673(DrugBank,KEGG,TTD)|3791(DrugBank,KEGG)|5894(DrugBank)|5979(DrugBank,TTD)|2322(DrugBank,KEGG)|2260(DrugBank)|2324(DrugBank,KEGG)|2321(DrugBank,TTD)|3815(DrugBank,KEGG)|5159(DrugBank,KEGG)	InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
40467016	1432(DrugBank)|5594(DrugBank)	InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m1/s1
145742	10105(DrugBank)|5625(DrugBank)|5479(DrugBank,TTD)|10536(DrugBank)|55214(DrugBank)|112849(DrugBank)|11212(DrugBank)|5478(DrugBank,TTD)|5831(DrugBank)|6534(DrugBank)|2058(DrugBank)|64175(DrugBank)|5480(DrugBank)|8974(DrugBank)|65263(DrugBank)|9360(DrugBank)|11254(DrugBank)|5033(DrugBank)|10465(DrugBank)|29920(DrugBank)|25973(DrugBank)	InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
7504	5645(DrugBank)|4886(TTD)|5644(DrugBank)	InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
11711522	154(KEGG)	InChI=1S/C21H26N2O5.ClH/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17;/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26);1H/t18-;/m0./s1
4369446	226(DrugBank)	InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4-,5-,6-/m1/s1
5287846	26330(DrugBank)	InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1
8944	4988(DrugBank,TTD)	InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
68617	6531(DrugBank)|6532(DrugBank,KEGG)	InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
23667642	5743(KEGG)|5742(KEGG)	InChI=1S/C14H11Cl2NO2.K/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1
15029724	5915(KEGG)|5914(KEGG)|5916(KEGG)	InChI=1S/C29H36O4/c1-21(12-17-26-23(3)11-8-18-29(26,4)5)9-7-10-22(2)19-28(31)33-20-27(30)24-13-15-25(32-6)16-14-24/h7,9-10,12-17,19H,8,11,18,20H2,1-6H3/b10-7+,17-12+,21-9+,22-19-
6437380	476(TTD)	InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15-
3033690	1636(KEGG)	InChI=1S/2C22H23NO4S2.Ca/c2*1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17;/h2*2-11,15,18-19H,12-14H2,1H3,(H,25,26);/q;;+2/p-2/t2*15-,18+,19+;/m11./s1
6323481	10396(DrugBank)|8527(DrugBank)|5578(DrugBank)|23761(DrugBank)|55512(DrugBank)|81490(DrugBank)|949(DrugBank)|55627(DrugBank)|1608(DrugBank)|9791(DrugBank)	InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1
4443	3766(TTD)	InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)
5359226	43(KEGG)	InChI=1S/C7H8N2O.ClH/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H/b7-6+;
5288709	1017(DrugBank)	InChI=1S/C17H15N5O3S2/c1-18-27(24,25)8-10-2-4-11(5-3-10)21-22-15-14-12(20-17(15)23)6-7-13-16(14)26-9-19-13/h2-7,9,18,21H,8H2,1H3,(H,20,22,23)
708346	1111(DrugBank)	InChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)
46936832	3683(DrugBank)	InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28-,29+,30-,34+,36-/m1/s1
3955	801(DrugBank)|773(DrugBank)|808(DrugBank)|4988(DrugBank,KEGG)|805(DrugBank)|4986(DrugBank)|5443(DrugBank)|4985(DrugBank,TTD)	InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
153751	7155(KEGG)|7153(KEGG)|7150(KEGG)	InChI=1S/C42H53NO15.ClH/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29;/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3;1H/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+;/m0./s1
41781	6557(DrugBank,KEGG,TTD)|6558(KEGG)	InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
3763	2564(DrugBank)|2561(DrugBank)|801(DrugBank)|27032(DrugBank)|2565(DrugBank)|808(DrugBank)|2566(DrugBank)|55879(DrugBank)|513(DrugBank)|2554(DrugBank)|805(DrugBank)|2563(DrugBank)|2890(DrugBank)|2562(DrugBank)|2559(DrugBank)|2568(DrugBank)|2556(DrugBank)|3736(DrugBank)|2560(DrugBank)|2555(DrugBank)|2558(DrugBank)|2741(DrugBank)|2557(DrugBank)|2567(DrugBank)	InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
60822	3156(KEGG)	InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
11840920	58(DrugBank)	InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-,55+,56-,57-/m1/s1
446157	3156(KEGG,TTD)	InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
119	2564(KEGG)|2561(KEGG)|9568(KEGG)|2550(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2628(DrugBank)|2557(KEGG)|2567(KEGG)	InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
123723	241(TTD)	InChI=1S/C23H23NO3/c25-23(26)22(17-6-1-2-7-17)18-10-13-20(14-11-18)27-15-19-12-9-16-5-3-4-8-21(16)24-19/h3-5,8-14,17,22H,1-2,6-7,15H2,(H,25,26)/t22-/m1/s1
12460	147(DrugBank)|148(DrugBank)|6530(DrugBank)	InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
6852193	834(DrugBank)	InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)
5362422	4321(DrugBank)|4312(TTD)|10863(DrugBank)|4316(TTD)|11096(DrugBank)|4317(DrugBank)|4313(TTD)|4325(DrugBank)	InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1
5227	3176(DrugBank)	InChI=1S/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)
3025955	796(DrugBank)	InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)
30751	5422(DrugBank)|6240(DrugBank)|1633(DrugBank)	InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1
9543420	4314(DrugBank)	InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1
697959	3043(DrugBank)|3039(DrugBank)|3040(DrugBank)	InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
10033310	5770(DrugBank)	InChI=1S/C32H34F4N4O12P2/c33-31(34,53(47,48)49)21-10-6-18(7-11-21)16-24(27(37)43)39-30(46)25(17-19-8-12-22(13-9-19)32(35,36)54(50,51)52)40-29(45)23(14-15-26(41)42)38-28(44)20-4-2-1-3-5-20/h1-13,23-25H,14-17H2,(H2,37,43)(H,38,44)(H,39,46)(H,40,45)(H,41,42)(H2,47,48,49)(H2,50,51,52)/t23-,24-,25-/m1/s1
11357504	2100(DrugBank)|8648(DrugBank)	InChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,18,20H/b13-11+
198746	3350(DrugBank,TTD)	InChI=1S/C19H21NO5.ClH/c1-2-5-18-16(4-1)22-12-15(25-18)11-20-8-3-9-21-14-6-7-17-19(10-14)24-13-23-17;/h1-2,4-7,10,15,20H,3,8-9,11-13H2;1H/t15-;/m0./s1
9841440	5743(KEGG)|5742(KEGG)	InChI=1S/C13H18O2.C6H14N2O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
8515	5599(DrugBank)|9479(DrugBank)|7272(DrugBank)|5602(DrugBank)	InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
2118	2564(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|55879(DrugBank,KEGG)|2554(DrugBank,KEGG)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(DrugBank,KEGG)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2558(DrugBank,KEGG)|2557(DrugBank,KEGG)|2567(DrugBank,KEGG)	InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
5287541	412(TTD)|760(DrugBank)	InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
383413	6755(KEGG)|6753(KEGG)|6751(KEGG)|6754(KEGG)|6752(KEGG)	InChI=1S/C49H66N10O10S2.C2H4O2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41;1-2(3)4/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64);1H3,(H,3,4)
5326934	3320(DrugBank)	InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,20-22H,2,8H2,1H3,(H,24,25)/b17-11-
24768560	4048(DrugBank)	InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1
6432394	4988(KEGG)	InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H
5284599	3269(KEGG)	InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8+
15897928	2099(DrugBank)|10499(DrugBank)	InChI=1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)
64641	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C20H24N2O2.C6H10O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-5,8-11H,(H,12,13)/t13-,14?,19+,20-;2-,3+,4+,5-/m00/s1
39912	5743(KEGG)|5742(KEGG)	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
2795	3269(DrugBank,TTD)	InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3
9994066	1017(DrugBank)	InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(15-9)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H,14,15)(H2,12,16,17)
5287523	2147(DrugBank)	InChI=1S/C17H21ClN6/c1-4-5-8-19-15-9-12(3)20-17-22-16(23-24(15)17)21-14-10-13(18)7-6-11(14)2/h6-7,9-10,19H,4-5,8H2,1-3H3,(H,21,23)
54708299	79001(KEGG)	InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
5991	2100(KEGG)|2099(KEGG,TTD)	InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
4830	1813(KEGG)|3356(KEGG)	InChI=1S/C21H30FN3O2/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25/h6-9H,1-5,10-16H2,(H2,23,27)
233240	1509(DrugBank)	InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)
3912	1135(TTD)	InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2
15736	3269(KEGG)	InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H
5289227	3320(DrugBank)	InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
5282183	5743(KEGG)|5742(KEGG)	InChI=1S/C34H40ClNO4/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-20-40-33(37)22-30-26(5)36(32-18-17-29(39-6)21-31(30)32)34(38)27-13-15-28(35)16-14-27/h9,11,13-19,21H,7-8,10,12,20,22H2,1-6H3/b24-11+,25-19+
447336	55(DrugBank)	InChI=1S/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1
443884	3351(KEGG)|152(KEGG)|3354(KEGG)|1813(KEGG)|3355(KEGG)|3352(KEGG)|3350(KEGG)|147(KEGG)|146(KEGG)|151(KEGG)|148(DrugBank,KEGG)|150(KEGG)	InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1
172293	5140(KEGG)|5139(KEGG)	InChI=1S/C12H9N3O.C3H6O3/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8;1-2(4)3(5)6/h2-6H,1H3,(H,15,16);2,4H,1H3,(H,5,6)
5172	1432(DrugBank)	InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)
46936440	998(DrugBank)	InChI=1S/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6+,9+/m0/s1
6300	367(KEGG)	InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
5362471	4988(KEGG)	InChI=1S/C18H21NO3.H2O/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-6,11-13,17,20H,7-9H2,1-2H3;1H2/t11-,12+,13-,17-,18-;/m0./s1
159603	51311(TTD)|51284(TTD)	InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
9828911	2693(TTD)	InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1
60654	3359(DrugBank)	InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13?,14?/m1/s1
46937112	1723(DrugBank)	InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
216454	5229(DrugBank)|100529261(DrugBank)|2339(DrugBank)|2342(DrugBank)	InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
9845306	6532(KEGG)	InChI=1S/C19H20FNO3.CH4O3S/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;1-5(2,3)4/h1-6,9,14,17,21H,7-8,10-12H2;1H3,(H,2,3,4)/t14-,17-;/m0./s1
3684533	2833(TTD)	InChI=1S/C29H61NO2/c1-8-14-16-26(10-3)22-28(12-5)24-31-20-18-30(7)19-21-32-25-29(13-6)23-27(11-4)17-15-9-2/h26-29H,8-25H2,1-7H3
5222465	3065(TTD)	InChI=1S/C4H8O2.Na/c1-2-3-4(5)6;/h2-3H2,1H3,(H,5,6);/q;+1/p-1
42608445	6285(DrugBank)	InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)
11704019	7124(TTD)	InChI=1S/C20H16BCl2NO3/c1-12-5-7-14(10-16(12)22)21(15-8-6-13(2)17(23)11-15)27-20(26)19-18(25)4-3-9-24-19/h3-11,25H,1-2H3
11504295	154(KEGG,TTD)	InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1
1723	43(DrugBank)	InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)
6852220	2155(DrugBank)	InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
444698	4317(DrugBank)	InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
6914629	5972(DrugBank)	InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)
46936258	279(DrugBank)	InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5+,6-,7+,8-,9-,10-,11+,12+,13-,14+,15-,17-,18+/m1/s1
5281	26279(DrugBank)	InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
33572	154(DrugBank,KEGG)	InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1
11625818	5294(TTD)	InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
46936368	2272(DrugBank)	InChI=1S/C10H13N5O4.2H2O.O.W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);2*1H2;;/q;;;;+2/p-2/t4-,6-,7+,10+;;;;/m0..../s1
3696	1813(DrugBank)|3358(DrugBank)|6531(DrugBank)|1128(DrugBank)|1132(DrugBank)|3752(DrugBank)|3757(DrugBank)|3363(DrugBank)|147(DrugBank)|3350(DrugBank)|1816(DrugBank)|6532(DrugBank,KEGG)|146(DrugBank)|1133(DrugBank)|3362(DrugBank)|3751(DrugBank)|3356(DrugBank)|1129(DrugBank)|148(DrugBank)|6530(DrugBank,KEGG)|1131(DrugBank)|1812(DrugBank)|3269(DrugBank)	InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
23724878	5406(TTD)	InChI=1S/C88H100Cl2N10O28/c1-38(2)13-10-8-6-7-9-11-14-61(106)94-70-73(109)75(111)78(86(120)121)128-87(70)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)69-85(119)98-67(80(114)92-25-12-26-100(4)5)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)65(82(116)99-69)95-83(117)66(43)96-84(118)68-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)64(91-3)81(115)93-51(79(113)97-68)27-39-15-20-45(122-58)21-16-39/h15-24,28-36,38,51,60,64-76,78,87-88,91,101-105,107-112H,6-14,25-27,37H2,1-5H3,(H,92,114)(H,93,115)(H,94,106)(H,95,117)(H,96,118)(H,97,113)(H,98,119)(H,99,116)(H,120,121)/t51-,60-,64-,65-,66-,67?,68+,69+,70-,71-,72-,73-,74+,75+,76+,78+,87-,88+/m1/s1
148195	2339(TTD)	InChI=1S/C27H31Br2ClN4O2/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)32-15-20)17-5-9-33(10-6-17)23(35)11-16-3-7-34(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2,31,36)/t25-/m1/s1
447766	1017(DrugBank)	InChI=1S/C17H15FN4O/c18-10-3-4-12-16-14(17(23)22-12)9(11-2-1-6-20-11)8-13(15(10)16)21-7-5-19/h1-4,6,8,20-21H,5,7,19H2,(H,22,23)
6335984	5207(DrugBank)|54963(DrugBank)|5868(DrugBank)|2746(DrugBank)|375(DrugBank)|122622(DrugBank)|6009(DrugBank)|390(DrugBank)|5911(DrugBank)|3265(DrugBank)	InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1
447955	1017(DrugBank)	InChI=1S/C8H5Cl2N3S/c9-6-3-4(7(10)14-6)5-1-2-12-8(11)13-5/h1-3H,(H2,11,12,13)
11979774	10800(KEGG)|57105(KEGG)	InChI=1S/2C27H23N5O4.H2O/c2*33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18;/h2*1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32);1H2
66577018	3320(TTD)	InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,21,25H,1-3H3,(H,22,27)/b19-15-
23681451	1636(KEGG)	InChI=1S/C30H46NO7P.Na/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24;/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35);/q;+1/p-1/t25-,26+,30?,39?;/m1./s1
72231	51284(DrugBank)	InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3-,4-,8-/m1/s1
164526	367(KEGG)	InChI=1S/C28H38O3/c1-26-11-14-28(15-12-26,16-13-26)25(30)31-24-8-7-23-22-5-3-18-17-19(29)4-6-20(18)21(22)9-10-27(23,24)2/h11,14,17,20-24H,3-10,12-13,15-16H2,1-2H3/t20-,21+,22+,23-,24-,26?,27-,28?/m0/s1
23586040	2147(DrugBank)	InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1
251951	2693(TTD)	InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)
448971	3320(DrugBank)	InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
31304	8001(DrugBank)|2554(DrugBank)|2569(DrugBank)|2742(DrugBank)	InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7?,8?,9-,13-,14-,15+;6?,7-,8?,9?,10+,13+,14+,15-/m10/s1
24832041	1803(DrugBank)	InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1
16046126	1017(DrugBank)	InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1
9933475	3791(TTD)	InChI=1S/C25H27FN4O3/c1-16-12-17-19(29-16)6-7-21(24(17)26)33-25-18-13-22(31-2)23(14-20(18)27-15-28-25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3
66069	1813(KEGG)	InChI=1S/C18H19F3N2S.ClH/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
24857286	2864(TTD)	InChI=1S/C29H32O7S/c1-19-12-25(34-10-5-11-37(3,32)33)13-20(2)29(19)22-7-4-6-21(14-22)17-35-24-8-9-26-23(15-28(30)31)18-36-27(26)16-24/h4,6-9,12-14,16,23H,5,10-11,15,17-18H2,1-3H3,(H,30,31)/t23-/m1/s1
5726921	9397(DrugBank)	InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-
44537807	4048(TTD)	InChI=1S/C21H24ClNO4/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25/h5-12,17H,1-4,13-15H2,(H,24,25)/t17-/m0/s1
11660035	231(DrugBank)	InChI=1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)
32017976	4069(DrugBank)	InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m1/s1
5329102	3791(DrugBank,KEGG,TTD)|5979(KEGG)|5156(DrugBank,KEGG)|2322(DrugBank,KEGG,TTD)|2324(DrugBank,KEGG)|1435(KEGG)|2321(DrugBank,KEGG)|3815(DrugBank,KEGG,TTD)|5159(DrugBank,KEGG)|1436(DrugBank)	InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
5289112	2950(DrugBank)	InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
7060565	4048(DrugBank)	InChI=1S/C12H13NS/c1-13-9-10-5-2-3-6-11(10)12-7-4-8-14-12/h2-8,13H,9H2,1H3
5388977	1128(KEGG)|1132(KEGG)|4988(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C22H29NO5.C4H4O4/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5;5-3(6)1-2-4(7)8/h8-14H,7,15H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
147352	8654(KEGG)	InChI=1S/C23H32N6O4S.2ClH/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28;;/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30);2*1H
11954344	155(KEGG)|154(KEGG)|147(KEGG)|146(KEGG)|153(KEGG)|148(KEGG)	InChI=1S/2C24H26N2O4.2H3O4P.H2O/c2*1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20;2*1-5(2,3)4;/h2*2-12,17,25-27H,13-16H2,1H3;2*(H3,1,2,3,4);1H2
9875401	2159(DrugBank,KEGG,TTD)	InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
16750106	5602(DrugBank)	InChI=1S/C24H24N4O2S/c1-24(2,3)28-31(29,30)19-12-10-17(11-13-19)18-15-20-21(26-16-18)7-6-8-22(20)27-23-9-4-5-14-25-23/h4-16,28H,1-3H3,(H,25,27)
115069	7356(DrugBank)	InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3
37393	3778(TTD)|3757(DrugBank)|3783(TTD)	InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
50192	1135(DrugBank,TTD)|1129(DrugBank)|1131(DrugBank)	InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
10048741	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C21H28NO4.BrH/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14;/h2-6,13,15-20,23H,7-12H2,1H3;1H/q+1;/p-1/t15?,16-,17?,18?,19?,20?,22?;/m1./s1
4493	367(DrugBank,KEGG,TTD)	InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)
5606	154(KEGG)	InChI=1S/C12H18ClNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3
447805	3418(DrugBank)|3417(DrugBank)|50(DrugBank)	InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1
5750	4988(KEGG)	InChI=1S/C15H21NO2.ClH/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13;/h4-8H,3,9-12H2,1-2H3;1H
656912	4842(DrugBank)|4846(DrugBank)	InChI=1S/C11H22N8O4/c12-7(2-1-3-15-11(14)18-19(22)23)10(21)17-6-4-8(9(13)20)16-5-6/h6-8,16H,1-5,12H2,(H2,13,20)(H,17,21)(H3,14,15,18)/t6-,7+,8+/m1/s1
656777	2908(KEGG)	InChI=1S/C29H33FO8/c1-16-12-21-20-8-7-18-13-19(32)9-10-26(18,3)28(20,30)23(33)14-27(21,4)29(16,24(34)15-37-17(2)31)38-25(35)22-6-5-11-36-22/h5-6,9-11,13,16,20-21,23,33H,7-8,12,14-15H2,1-4H3/t16-,20+,21+,23+,26+,27+,28+,29+/m1/s1
44263483	5837(DrugBank)	InChI=1S/C14H17NO6/c16-7-10-11(17)12(18)13(19)14(20-10)6-9(15-21-14)8-4-2-1-3-5-8/h1-5,10-13,16-19H,6-7H2/t10-,11-,12+,13-,14-/m1/s1
1993	1131(DrugBank)	InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
23644561	5468(TTD)	InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-8H,1H3,(H,16,17)/b11-4-
23724882	4988(KEGG)	InChI=1S/2C18H21NO4.C8H6O4/c2*1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;9-7(10)5-1-2-6(4-3-5)8(11)12/h2*3-4,13,16,21H,5-9H2,1-2H3;1-4H,(H,9,10)(H,11,12)/t2*13-,16+,17+,18-;/m11./s1
46936965	5644(DrugBank)	InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/t17-,19-,21+,22+,23-,24-,25+/m0/s1
4674	2224(DrugBank,KEGG,TTD)	InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
439162	5207(DrugBank)|229(DrugBank)	InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
11564052	154(TTD)	InChI=1S/C24H28N2O3.C19H28NO3.BrH/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q;+1;/p-1/t22-;;/m0../s1
66265	6532(KEGG)	InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/t9-/m0/s1
23663537	5141(KEGG)|5153(KEGG)|5137(KEGG)|5142(KEGG)|5151(KEGG)|27115(KEGG)|5138(KEGG)|5140(KEGG)|5143(KEGG)|5139(KEGG)|50940(KEGG)|8622(KEGG)|5136(KEGG)|134(KEGG)|10846(KEGG)|135(KEGG)|5150(KEGG)|5144(KEGG)	InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1
44135676	476(TTD)	InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13?,15?,16?,17?,18?,19?,21?,22?,23?,24?,25?,26-,27+,28-,29+/m1/s1
46930998	207(TTD)|208(TTD)|10000(TTD)	InChI=1S/C25H21N5O.2ClH/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31;;/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31);2*1H
1372	5320(DrugBank)	InChI=1S/C19H19NO3/c1-13-16(11-19(21)22)17-10-15(23-2)8-9-18(17)20(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H,21,22)
13134933	2948(DrugBank)|2950(DrugBank)|2938(DrugBank)	InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6+/m0/s1
5284535	2908(KEGG)	InChI=1S/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1
181976	3155(DrugBank)	InChI=1S/C5H8O5/c6-3(1-4(7)8)2-5(9)10/h3,6H,1-2H2,(H,7,8)(H,9,10)
213037	4881(TTD)	InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)
6419928	43(KEGG)	InChI=1S/2C15H21N3O2.H2O4S/c2*1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;1-5(2,3)4/h2*5-6,9,13H,7-8H2,1-4H3,(H,16,19);(H2,1,2,3,4)/t2*13-,15+;/m11./s1
71172	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C15H23NO3.ClH/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3;/h4-8,12-13,16-17H,1,9-11H2,2-3H3;1H
11840913	1803(DrugBank)	InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1
5459363	28(DrugBank)	InChI=1S/C20H37NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5-31H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1
5468	5743(DrugBank,KEGG,TTD)|5742(DrugBank,KEGG)	InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)
5288139	5646(DrugBank)	InChI=1S/C6H14BNO3/c8-3-1-2-4-9-7-10-5-6-11-7/h1-6,8H2/p+1
445109	4846(DrugBank)	InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1
11957468	866(TTD)	InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15?,16?,17-,19-,20-,21-,22-/m0/s1
6435926	1636(TTD)	InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16+,17-;/m0./s1
208924	6647(DrugBank)	InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/t13-/m1/s1
42615253	2147(DrugBank)	InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1
6093202	349565(DrugBank)|64802(DrugBank)|683(DrugBank)	InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9+,11+/m0/s1
5478838	4048(DrugBank)|4311(DrugBank)	InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1
5748447	3615(DrugBank)	InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5+,8+/m0/s1
80654	125(DrugBank)	InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
25147644	1137(TTD)	InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1
24768551	6500(DrugBank)	InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1
9999276	5141(DrugBank)|5142(DrugBank)|5144(DrugBank)	InChI=1S/C21H13N3O4/c25-21(26)14-8-6-13(7-9-14)18-12-16-4-2-10-22-19(16)20(23-18)15-3-1-5-17(11-15)24(27)28/h1-12H,(H,25,26)
25102847	3791(TTD)|4233(TTD)	InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)
25113127	2147(DrugBank)	InChI=1S/C18H26ClN3O2/c1-12(2)9-15(20)18(24)22-8-4-7-16(22)17(23)21-11-13-5-3-6-14(19)10-13/h3,5-6,10,12,15-16H,4,7-9,11,20H2,1-2H3,(H,21,23)/t15-,16+/m1/s1
449005	291(DrugBank)	InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t76-,77-/m1/s1
60662	8913(KEGG)|8912(KEGG)|8911(KEGG)	InChI=1S/C29H38FN3O3.2ClH/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H/t28-,29-;;/m0../s1
56972160	3269(TTD)	InChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m1./s1
5533	3358(DrugBank)|3350(DrugBank)|6532(DrugBank,KEGG)|3356(DrugBank,KEGG)|148(DrugBank)|3269(DrugBank)|150(DrugBank)	InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
46936232	2950(DrugBank)|2944(DrugBank)	InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18+,21+,22+/m0/s1
28417	6347(DrugBank)|2798(DrugBank)|367(DrugBank,KEGG)|2099(DrugBank,TTD)|5241(DrugBank,KEGG)	InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
24796742	54106(TTD)	InChI=1S/C21H24N2O2.C4H6O6/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;5-1(3(7)8)2(6)4(9)10/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-,19+,21-;1-,2-/m01/s1
16575	3269(KEGG)	InChI=1S/C23H27NO.C6H8O7/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-9,18-20,23H,10-15H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
6436173	8856(DrugBank)	InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1
444567	5972(DrugBank)	InChI=1S/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1
440053	2891(DrugBank)	InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
9963889	2693(TTD)	InChI=1S/C21H30N7O17P3.C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35);1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t2*10-,11-,13-,14-,15-,16-,20-,21-/m11/s1
22995473	1813(KEGG)|3358(KEGG)|1815(KEGG)|147(KEGG)|146(KEGG)|1814(KEGG)|3356(KEGG)|148(KEGG)|3269(KEGG)	InChI=1S/C23H16O6.C17H20N4S.H2O/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-6,11,18H,7-10H2,1-2H3;1H2
46937097	5319(DrugBank)	InChI=1S/C16H32F3O6P/c1-3-4-5-6-7-8-9-10-11-23-12-15(25-26(20,21)22-2)13-24-14-16(17,18)19/h15H,3-14H2,1-2H3,(H,20,21)/t15-/m0/s1
5070	6331(DrugBank)|23657(DrugBank)|11280(TTD)	InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
447359	2159(DrugBank)	InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
3005573	2100(KEGG)|2099(DrugBank,KEGG,TTD)	InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
17759780	5770(DrugBank)	InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)
9931953	142(TTD)	InChI=1S/C19H18FN3O.H3O4P/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)
3337	3358(DrugBank)|6532(DrugBank)|3357(DrugBank)	InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
5870	2100(KEGG)|2099(DrugBank,KEGG,TTD)	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
1548994	3566(TTD)	InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1
449021	4842(DrugBank)|4843(DrugBank)	InChI=1S/C20H20ClN3S/c21-17-4-1-3-16(13-17)14-23-11-10-15-6-8-18(9-7-15)24-20(22)19-5-2-12-25-19/h1-9,12-13,23H,10-11,14H2,(H2,22,24)
172984	51284(TTD)	InChI=1S/C10H12N4O6S.H2O/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8;/h2-4,8,15-17H,1H2,(H3,11,12,13,18);1H2/t2-,3-,4-,8-;/m1./s1
56843413	2260(TTD)|2321(TTD)	InChI=1S/C32H34N4O4/c1-21(28(37)20-36-17-15-35(2)16-18-36)22-9-12-25(13-10-22)33-30(23-7-5-4-6-8-23)29-26-14-11-24(32(39)40-3)19-27(26)34-31(29)38/h4-14,19,21,33H,15-18,20H2,1-3H3,(H,34,38)/b30-29-
9886034	2913(TTD)|2912(TTD)	InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m1/s1
181426	4846(DrugBank)	InChI=1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)
5284451	3269(KEGG,TTD)	InChI=1S/C17H23N3O.C4H4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
447076	5105(DrugBank)	InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)
46937078	2147(DrugBank)	InChI=1S/C22H31Cl2N5OS/c23-16-4-5-19-18(11-16)15(14-31-19)12-25-9-10-29-20(24)13-28-21(22(29)30)27-8-6-17-3-1-2-7-26-17/h4-5,11,14,17,20,22,25-26,30H,1-3,6-10,12-13H2,(H,27,28)/t17-,20+,22-/m0/s1
8778	4069(DrugBank)	InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)
5326884	5837(DrugBank)	InChI=1S/C21H21Cl3N2O5/c22-15-8-5-4-7-14(15)20(29)26-21(30)25-13-11-16(23)19(17(24)12-13)31-10-6-2-1-3-9-18(27)28/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,27,28)(H2,25,26,29,30)
1587957	1111(DrugBank)	InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)
11953891	3709(TTD)|3710(TTD)|3708(TTD)	InChI=1S/5CN.Fe.NO/c5*1-2;;1-2/q5*-1;+6;-1
5807	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H
11987861	7374(DrugBank)	InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
5281055	5468(KEGG,TTD)	InChI=1S/C18H19N3O3S.C4H4O4/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15;5-3(6)1-2-4(7)8/h2-9,15H,10-12H2,1H3,(H,20,22,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
119031	4321(DrugBank)|56547(DrugBank)|4318(DrugBank)|4319(DrugBank)|10893(DrugBank)|4320(DrugBank)|9313(DrugBank)|118856(DrugBank)|8510(DrugBank)|4312(DrugBank,TTD)|4327(DrugBank)|64066(DrugBank)|4324(DrugBank)|4316(DrugBank,TTD)|79148(DrugBank)|4314(DrugBank)|4326(DrugBank)|4317(DrugBank)|4313(DrugBank,TTD)|4323(DrugBank)|64386(DrugBank)|4322(DrugBank)|4325(DrugBank)	InChI=1S/C15H29N3O5/c1-8(2)7-9(10(19)13(21)18-23)12(20)17-11(14(22)16-6)15(3,4)5/h8-11,19,23H,7H2,1-6H3,(H,16,22)(H,17,20)(H,18,21)/t9-,10+,11-/m1/s1
5362391	6916(DrugBank)|6915(DrugBank,TTD)	InChI=1S/C18H17F3N2O3/c19-18(20,21)15-7-3-5-13(11-15)17(14-6-4-9-22-12-14)23-26-10-2-1-8-16(24)25/h3-7,9,11-12H,1-2,8,10H2,(H,24,25)/b23-17+
67532	2057(DrugBank)	InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
24812718	3791(DrugBank)	InChI=1S/C21H26N4O2/c1-14-6-7-16(20(26)23-11-10-15-4-2-3-5-15)12-18(14)21(27)25-17-8-9-19(22)24-13-17/h6-9,12-13,15H,2-5,10-11H2,1H3,(H2,22,24)(H,23,26)(H,25,27)
46936424	4311(DrugBank)	InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16+,17+,18-,19+,20-,23+/m0/s1
156418	846(KEGG)	InChI=1S/C22H22F3N.ClH/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25;/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3;1H/t16-;/m1./s1
46936563	2821(DrugBank)	InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3+,4+/m1/s1
16750408	1111(TTD)	InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,24H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
448372	51477(DrugBank)	InChI=1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1
2337	6323(KEGG)|6331(KEGG)|6334(KEGG)|6336(DrugBank,KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3
6918296	6716(KEGG)|6715(KEGG)	InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1
11497983	9212(TTD)|6790(TTD)	InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
11954379	1956(KEGG)	InChI=1S/C22H23N3O4/c1-4-16-5-7-17(8-6-16)25-22-18-13-20(28-11-9-26-2)21(29-12-10-27-3)14-19(18)23-15-24-22/h1,5-8,13-15H,9-12H2,2-3H3,(H,23,24,25)
9549257	2159(DrugBank)	InChI=1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1
3000715	1139(DrugBank)|2898(DrugBank)|2891(DrugBank)|2554(DrugBank)|2559(DrugBank)|1137(DrugBank)|2166(DrugBank,TTD)|2556(DrugBank)|89832(DrugBank)|2555(DrugBank)|2558(DrugBank)|2557(DrugBank)	InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
400769	6774(TTD)	InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1
10450114	1803(DrugBank)	InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1
5289501	5915(DrugBank)	InChI=1S/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10-11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b16-14+
656610	1131(KEGG)	InChI=1S/C19H22NO4S2.BrH.H2O/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H;1H2/q+1;;/p-1/t11?,12-,13+,16?,17?;;
46936229	4842(DrugBank)|4846(DrugBank)	InChI=1S/C10H22N8O4/c11-4-3-7(8(13)19)16-9(20)6(12)2-1-5-15-10(14)17-18(21)22/h6-7H,1-5,11-12H2,(H2,13,19)(H,16,20)(H3,14,15,17)/t6-,7+/m0/s1
16122567	1215(DrugBank)	InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1
4829	5468(DrugBank,KEGG,TTD)	InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)
42641863	5729(TTD)|11251(TTD)	InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
5379	7155(TTD)|7153(TTD)	InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
46936881	760(DrugBank)	InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7+/m0/s1
22489160	2891(DrugBank)	InChI=1S/C20H28N2O4S2/c1-15(13-21-27(3,23)24)17-5-9-19(10-6-17)20-11-7-18(8-12-20)16(2)14-22-28(4,25)26/h5-12,15-16,21-22H,13-14H2,1-4H3/t15-,16-/m0/s1
11954378	1956(KEGG)	InChI=1S/C22H23N3O4.ClH/c1-4-16-5-7-17(8-6-16)25-22-18-13-20(28-11-9-26-2)21(29-12-10-27-3)14-19(18)23-15-24-22;/h1,5-8,13-15H,9-12H2,2-3H3,(H,23,24,25);1H
264	590(DrugBank)	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
16739331	1803(DrugBank)	InChI=1S/C22H24F3N3O2/c23-18-14-20(25)19(24)12-16(18)11-17(26)13-21(29)27-9-5-2-6-10-28(27)22(30)15-7-3-1-4-8-15/h1,3-4,7-8,12,14,17H,2,5-6,9-11,13,26H2/t17-/m1/s1
178052	1141(DrugBank)|1137(DrugBank)	InChI=1S/C11H16N2O/c1-9-11(5-3-6-12-9)14-8-10-4-2-7-13-10/h3,5-6,10,13H,2,4,7-8H2,1H3/t10-/m0/s1
5275766	1234(TTD)	InChI=1S/C31H41ClN4O3/c1-22-4-9-28(21-29(22)32)36(31(39)27-12-18-35(19-13-27)23(2)37)15-3-14-34-16-10-25(11-17-34)20-24-5-7-26(8-6-24)30(33)38/h4-9,21,25,27H,3,10-20H2,1-2H3,(H2,33,38)
40973	2099(DrugBank)|5241(DrugBank,KEGG,TTD)	InChI=1S/C22H30O/c1-4-21-14-15(3)20-17-9-7-6-8-16(17)10-11-18(20)19(21)12-13-22(21,23)5-2/h2,8,17-20,23H,3-4,6-7,9-14H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
5288826	4988(DrugBank,KEGG)|4986(DrugBank)|4985(DrugBank)	InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
63009	6532(KEGG)	InChI=1S/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/m0./s1
24800833	6868(DrugBank)	InChI=1S/C24H24N2O5/c1-15-11-17(19-5-3-4-6-21(19)25-15)14-31-18-9-7-16(8-10-18)12-24(23(28)30-2)13-20(24)22(27)26-29/h3-11,20,29H,12-14H2,1-2H3,(H,26,27)/t20-,24+/m1/s1
2905	1128(DrugBank,KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3
5162682	7498(DrugBank)	InChI=1S/Mo.2O.H2S/h;;;1H2/p-1
11693	1128(TTD)|1131(KEGG)	InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1
56603672	3320(TTD)	InChI=1S/C32H45N3O7/c1-9-13-34-28-23-14-18(2)15-27(41-8)22(6)20(4)16-21(5)30(42-32(33)39)26(40-7)12-10-11-19(3)31(38)35-24(29(23)37)17-25(28)36/h9-12,16-18,20,22,26-27,30,34H,1,13-15H2,2-8H3,(H2,33,39)(H,35,38)/b12-10-,19-11+,21-16+/t18-,20-,22?,26-,27-,30-/m1/s1
5326682	5644(DrugBank)	InChI=1S/C13H11N5O/c14-12(15)7-3-4-8-9(6-7)18-13(17-8)11-10(19)2-1-5-16-11/h1-6,17-18H,(H3,14,15)/b13-11+
691952	5566(DrugBank)|5569(DrugBank)	InChI=1S/C10H10N2S/c11-10-12-7-9(13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,11,12)
131624	5644(DrugBank)	InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1
1511	142(DrugBank)	InChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)
46936289	7275(DrugBank)	InChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5-,6-,7+,8+,9-/m1/s1
447458	5468(DrugBank)	InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
3064778	5566(DrugBank)|6093(DrugBank)|5569(DrugBank)	InChI=1S/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
10297982	6300(TTD)	InChI=1S/C23H19F3N4O3/c1-12-9-13(24)5-6-15(12)20-16-7-8-19(33)30(21-17(25)3-2-4-18(21)26)22(16)29-23(28-20)27-14(10-31)11-32/h2-9,14,31-32H,10-11H2,1H3,(H,27,28,29)
5857	5241(KEGG)	InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
2249	154(DrugBank)|153(DrugBank,KEGG,TTD)	InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
9852519	4352(TTD)	InChI=1S/C29H34Cl2N6O3S2/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38)
5327092	3326(DrugBank)	InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,21-22,24H,1,6-7,20H2/b18-13-
447021	1719(DrugBank)	InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
46936628	1841(DrugBank)	InChI=1S/C20H30N7O23P5/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(45-12)4-43-51(33,34)47-53(37,38)49-55(41,42)50-54(39,40)48-52(35,36)44-5-11-14(29)15(30)19(46-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30H,2,4-5H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,22,23)(H,25,31,32)/t9-,10+,11+,12-,14+,15-,19-/m1/s1
153270	834(DrugBank)	InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
6917778	6530(TTD)	InChI=1S/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H/t13-,15+;/m0./s1
123596	5156(KEGG)|25(KEGG)|3815(KEGG)|5159(KEGG)	InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)
46937107	4321(DrugBank)	InChI=1S/C8H7FN2O4S/c9-6-1-3-7(4-2-6)16(14,15)10-5-8(12)11-13/h1-4,10H,5H2
2431	476(DrugBank)	InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1
169870	5241(KEGG)	InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1
11987556	890(DrugBank)|1017(DrugBank)	InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2
162636	5328(DrugBank)	InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)
39765	1135(DrugBank,TTD)	InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1
54690031	5743(KEGG)|5742(KEGG)	InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)
5280119	5743(TTD)	InChI=1S/C14H12F3N3O5.C10H24N2O2/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11;1-3-9(7-13)11-5-6-12-10(4-2)8-14/h1-4,6,11H,5,7-8H2;9-14H,3-8H2,1-2H3/t11-;9-,10-/m00/s1
55191	3350(TTD)	InChI=1S/C19H29N5O2/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18/h5-7H,3-4,8-15H2,1-2H3
1548943	7442(KEGG,TTD)	InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
215436	5144(DrugBank)	InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
15951529	367(TTD)	InChI=1S/C21H16F4N4O2S/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)
5488547	4988(KEGG)	InChI=1S/C25H32N2O4.2H2O/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19;;/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30);2*1H2/t18-,20-,25+;;/m0../s1
46936443	587(DrugBank)	InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m1/s1
17753799	5644(DrugBank)	InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1
49871007	1234(TTD)	InChI=1S/C30H40F3N5O2/c1-6-40-25-16-22-15-23(30(31,32)33)7-8-24(22)27(25)38-14-13-37(17-19(38)2)29(5)9-11-36(12-10-29)28(39)26-20(3)34-18-35-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25+,27+/m0/s1
59772	3351(KEGG)|3352(KEGG)	InChI=1S/C14H21N3O2S.C4H6O4/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3;5-3(6)1-2-4(7)8/h4-5,8-9,15-16H,6-7,10H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
21327549	5140(KEGG)|5139(KEGG)	InChI=1S/C10H7Cl2N3O.ClH.H2O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;;/h1-2H,3-4H2,(H,13,14,16);1H;1H2
5287979	55869(DrugBank)	InChI=1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)
88144	1813(KEGG)	InChI=1S/C24H27ClFNO4/c1-17(28)23(30)31-24(19-6-8-20(25)9-7-19)12-15-27(16-13-24)14-2-3-22(29)18-4-10-21(26)11-5-18/h4-11,17,28H,2-3,12-16H2,1H3
443938	1131(KEGG)	InChI=1S/C23H26N2O2/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19/h1-9,18,21-22H,10-16H2/t21?,22-/m0/s1
449126	2147(DrugBank)	InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)
657073	4843(DrugBank)	InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3
9845059	9971(DrugBank)|8648(DrugBank)	InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1
6918558	1128(DrugBank,KEGG,TTD)|1132(DrugBank,KEGG)|1133(DrugBank,KEGG)|1129(DrugBank,KEGG)|1131(DrugBank,KEGG)	InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1
6441022	3615(KEGG)|3614(KEGG)	InChI=1S/C23H31NO7.ClH/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3;/h4,26H,5-14H2,1-3H3;1H/b15-4+;
46937093	5837(DrugBank)	InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1
656966	5144(DrugBank)	InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
34312	6323(KEGG)|6331(DrugBank,KEGG)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|11280(TTD)	InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19)
119373	5243(DrugBank)	InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
46936526	1892(DrugBank)|1632(DrugBank)|34(DrugBank)	InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22+,23-,24+,28+/m0/s1
9957008	2100(DrugBank)	InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)
444795	5915(KEGG)|6258(DrugBank)|5914(KEGG)|9052(DrugBank)|6257(DrugBank)|190(DrugBank)|8854(DrugBank)|5918(DrugBank)|216(DrugBank)|5916(DrugBank,KEGG)	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+
11494891	231(DrugBank)	InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)
6918525	1813(TTD)	InChI=1S/C12H15N3O2/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9/h2-4H,5-8H2,1H3,(H,13,16)
3035442	155(TTD)	InChI=1S/C22H26ClNO4/c1-2-27-22(26)14-28-20-9-7-15-6-8-19(11-17(15)12-20)24-13-21(25)16-4-3-5-18(23)10-16/h3-5,7,9-10,12,19,21,24-25H,2,6,8,11,13-14H2,1H3/t19-,21-/m0/s1
28620	480(KEGG)|481(KEGG)|476(KEGG,TTD)|23439(KEGG)|482(KEGG)|483(KEGG)|477(KEGG)|478(KEGG)	InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1
5362118	1636(KEGG)	InChI=1S/C21H31N3O5.2H2O/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);2*1H2/t16-,17-,18-;;/m0../s1
42628075	23621(DrugBank)	InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1
2742752	5468(DrugBank)	InChI=1S/C19H13F2N3O2S2/c20-13-6-8-15(9-7-13)24-19(12-17(22-24)18-5-2-10-27-18)23-28(25,26)16-4-1-3-14(21)11-16/h1-12,23H
3678	3350(DrugBank)	InChI=1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3
24894155	4843(DrugBank)	InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
23674889	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C12H12N2O3.Na/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);/q;+1/p-1
369976	10988(DrugBank)	InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1
93057	5241(KEGG)	InChI=1S/C21H28O2/c1-13(22)20(2)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-21(19,20)3/h12,18-19H,4-11H2,1-3H3/t18-,19+,20-,21+/m1/s1
4848	1128(DrugBank,KEGG,TTD)	InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
23576	1137(TTD)|57053(DrugBank)	InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1
11556711	5693(KEGG)	InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
448991	1019(DrugBank)|5595(DrugBank)|1017(DrugBank)|5594(DrugBank)|6733(DrugBank)	InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
443958	2908(DrugBank,KEGG,TTD)|301(DrugBank)	InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1
6102824	3832(DrugBank)	InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1
68644	367(KEGG)	InChI=1S/C31H48O4/c1-4-5-6-7-8-9-10-11-23(32)21-29(34)35-28-15-14-26-25-13-12-22-20-24(33)16-18-30(22,2)27(25)17-19-31(26,28)3/h20,25-28H,4-19,21H2,1-3H3/t25-,26-,27-,28-,30-,31-/m0/s1
16132418	3643(KEGG,TTD)	InChI=1S/C157H232N40O44S2.C99H155N25O35S4/c1-77(2)54-102(180-130(214)84(15)172-135(219)101(48-51-123(210)211)179-152(236)126(82(11)12)194-149(233)105(57-80(7)8)183-145(229)111(64-93-68-165-76-171-93)188-151(235)114(72-198)175-121(207)71-169-133(217)115(73-242)191-140(224)103(55-78(3)4)181-144(228)110(63-92-67-164-75-170-92)187-137(221)100(46-49-117(160)203)178-146(230)112(65-118(161)204)189-153(237)125(81(9)10)193-131(215)96(159)58-87-30-21-18-22-31-87)139(223)184-108(61-90-38-42-94(201)43-39-90)142(226)182-104(56-79(5)6)148(232)195-127(83(13)14)154(238)192-116(74-243)134(218)168-69-119(205)173-99(47-50-122(208)209)136(220)176-97(37-29-53-166-157(162)163)132(216)167-70-120(206)174-106(59-88-32-23-19-24-33-88)141(225)185-107(60-89-34-25-20-26-35-89)143(227)186-109(62-91-40-44-95(202)45-41-91)150(234)196-128(85(16)199)155(239)190-113(66-124(212)213)147(231)177-98(36-27-28-52-158)138(222)197-129(86(17)200)156(240)241;1-12-46(9)77(121-73(134)36-100)97(156)122-76(45(7)8)95(154)108-56(25-29-75(137)138)80(139)105-54(23-27-70(102)131)83(142)117-66(40-161)93(152)119-68(42-163)94(153)124-79(48(11)127)98(157)116-64(38-126)90(149)123-78(47(10)13-2)96(155)120-67(41-162)92(151)115-63(37-125)89(148)110-58(31-44(5)6)85(144)111-59(32-49-14-18-51(128)19-15-49)86(145)106-53(22-26-69(101)130)81(140)109-57(30-43(3)4)84(143)107-55(24-28-74(135)136)82(141)113-61(34-71(103)132)88(147)112-60(33-50-16-20-52(129)21-17-50)87(146)118-65(39-160)91(150)114-62(99(158)159)35-72(104)133/h18-26,30-35,38-45,67-68,75-86,96-116,125-129,198-202,242-243H,27-29,36-37,46-66,69-74,158-159H2,1-17H3,(H2,160,203)(H2,161,204)(H,164,170)(H,165,171)(H,167,216)(H,168,218)(H,169,217)(H,172,219)(H,173,205)(H,174,206)(H,175,207)(H,176,220)(H,177,231)(H,178,230)(H,179,236)(H,180,214)(H,181,228)(H,182,226)(H,183,229)(H,184,223)(H,185,225)(H,186,227)(H,187,221)(H,188,235)(H,189,237)(H,190,239)(H,191,224)(H,192,238)(H,193,215)(H,194,233)(H,195,232)(H,196,234)(H,197,222)(H,208,209)(H,210,211)(H,212,213)(H,240,241)(H4,162,163,166);14-21,43-48,53-68,76-79,125-129,160-163H,12-13,22-42,100H2,1-11H3,(H2,101,130)(H2,102,131)(H2,103,132)(H2,104,133)(H,105,139)(H,106,145)(H,107,143)(H,108,154)(H,109,140)(H,110,148)(H,111,144)(H,112,147)(H,113,141)(H,114,150)(H,115,151)(H,116,157)(H,117,142)(H,118,146)(H,119,152)(H,120,155)(H,121,134)(H,122,156)(H,123,149)(H,124,153)(H,135,136)(H,137,138)(H,158,159)/t84-,85+,86+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-,129-;46-,47-,48+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,76-,77-,78-,79-/m00/s1
123607	3351(KEGG)|3352(KEGG)	InChI=1S/C17H25N3O2S.C4H6O5/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20;5-2(4(8)9)1-3(6)7/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3;2,5H,1H2,(H,6,7)(H,8,9)
46936196	2280(DrugBank)	InChI=1S/C23H28N2O5S2/c1-3-30-23(27)20(15-18-7-5-4-6-8-18)24-22(26)21-16-31-14-13-25(21)32(28,29)19-11-9-17(2)10-12-19/h4-12,20-21H,3,13-16H2,1-2H3,(H,24,26)/t20-,21-/m0/s1
2733514	4843(DrugBank)	InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
6860	760(DrugBank)|4245(DrugBank)|994(DrugBank)	InChI=1S/CH3.Hg/h1H3;/q;+1
178024	2690(TTD)	InChI=1S/C27H36N4O5S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27/h4-12,22H,13-19,28H2,1-3H3,(H,29,33)/t22-/m1/s1
91268	5141(KEGG)|5153(KEGG)|5137(KEGG)|5142(KEGG)|5151(KEGG)|27115(KEGG)|5138(KEGG)|5140(KEGG)|5143(KEGG)|5139(KEGG)|50940(KEGG)|8622(KEGG)|5136(KEGG)|134(KEGG)|10846(KEGG)|135(KEGG)|5150(KEGG)|5144(KEGG)	InChI=1S/C7H8N4O2.H2O/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;/h3H,1-2H3,(H,8,9);1H2
24752838	1111(DrugBank)	InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12?
11960529	142(DrugBank)|10038(DrugBank)	InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
8549	3778(TTD)|3783(TTD)	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1
46936733	58(DrugBank)	InChI=1S/C48H75N5O14/c1-27-19-33(66-48(49)58)21-43(57)67-41(22-40(60-9)28(2)15-16-37(55)30(4)44(61-10)29(3)17-18-53(7)26-54)32(6)39(59-8)13-12-14-42-50-35(24-63-42)46-52-36(25-65-46)47-51-34(23-64-47)45(62-11)31(5)38(56)20-27/h12,14,17-18,23-25,27-33,38-41,44-45,48,54,56,58H,13,15-16,19-22,26,49H2,1-11H3/b14-12+,18-17+/t27-,28-,29-,30+,31-,32-,33-,38+,39+,40-,41-,44+,45+,48+/m1/s1
4078	1813(DrugBank,TTD)|3356(DrugBank)	InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
5497056	5644(DrugBank)	InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
24883486	836(DrugBank)	InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1
444965	383(DrugBank)	InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/t5-/m0/s1
6916249	4988(DrugBank)|4986(DrugBank)|4985(DrugBank)	InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21+/m0/s1
9875299	4886(TTD)	InChI=1S/C39H43N5O3.C2HF3O2/c1-47-26-30(24-27-12-3-2-4-13-27)43-38(46)36(22-11-23-42-39(40)41)44-37(45)25-35(33-20-9-16-28-14-5-7-18-31(28)33)34-21-10-17-29-15-6-8-19-32(29)34;3-2(4,5)1(6)7/h2-10,12-21,30,35-36H,11,22-26H2,1H3,(H,43,46)(H,44,45)(H4,40,41,42);(H,6,7)/t30-,36+;/m0./s1
46937084	28(DrugBank)	InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1
223368	3292(DrugBank)	InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
15602982	5566(DrugBank)|5569(DrugBank)	InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m0/s1
11249042	2915(TTD)	InChI=1S/C23H34N6O2/c1-3-15(4-2)14-31-23(30)21-12-17-11-18(10-9-16(17)13-24-21)25-20-8-6-5-7-19(20)22-26-28-29-27-22/h5-8,15-18,21,24-25H,3-4,9-14H2,1-2H3,(H,26,27,28,29)/t16-,17+,18-,21-/m0/s1
5288799	43(DrugBank)	InChI=1S/C15H30N2O2/c1-14-11-17(12-15(2)19-14)10-8-6-4-3-5-7-9-16-13-18/h13-15H,3-12H2,1-2H3,(H,16,18)/t14-,15+
3827	5141(DrugBank)|5142(DrugBank)|5151(DrugBank)|27115(DrugBank)|5143(DrugBank)|5226(DrugBank)|8622(DrugBank)|5150(DrugBank)|5144(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
4369359	1803(DrugBank,KEGG,TTD)	InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
4942	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3
5414	1208(DrugBank)|5406(DrugBank)|6010(DrugBank)	InChI=1S/C16H34O5/c1-2-3-4-5-6-7-9-18-11-13-20-15-16-21-14-12-19-10-8-17/h17H,2-16H2,1H3
17429	126(DrugBank)	InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
5496862	2147(DrugBank)	InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1
16070039	5836(DrugBank)	InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
193653	2950(DrugBank)	InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
2398	5170(DrugBank)	InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
4409	5743(DrugBank,KEGG,TTD)|5742(DrugBank)	InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3
62770	7155(KEGG)|7153(KEGG)	InChI=1S/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H/t10-,14-,16-,17-,22+,27-;/m0./s1
17748441	4233(DrugBank)	InChI=1S/C20H16F2N4O3/c21-13-3-1-12(2-4-13)9-19(27)26-20(28)25-14-5-6-17(16(22)10-14)29-15-7-8-24-18(23)11-15/h1-8,10-11H,9H2,(H2,23,24)(H2,25,26,27,28)
71371	7068(DrugBank)|7067(DrugBank)	InChI=1S/C15H11I4NO4.C15H12I3NO4.2Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);1-4,6,12,20H,5,19H2,(H,21,22);;/q;;2*+1/p-2/t2*12-;;/m00../s1
9034	2554(DrugBank,TTD)	InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)
4605800	6532(TTD)|3356(TTD)|6530(TTD)	InChI=1S/C24H25FN4O2S/c25-19-6-7-20-21(16-26-22(20)15-19)17-8-11-27(12-9-17)13-14-28-23-5-1-3-18-4-2-10-29(24(18)23)32(28,30)31/h1,3,5-8,15-16,26H,2,4,9-14H2
1836	4314(DrugBank)	InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
5160	3356(TTD)	InChI=1S/C24H31NO6/c1-25(2)16-21(31-24(28)14-13-23(26)27)17-30-22-10-5-4-8-19(22)12-11-18-7-6-9-20(15-18)29-3/h4-10,15,21H,11-14,16-17H2,1-3H3,(H,26,27)
5681	7134(DrugBank)|7137(DrugBank)|801(DrugBank)|808(DrugBank)|805(DrugBank)	InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
82332	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C14H14N2.HNO3/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;2-1(3)4/h1-7H,8-10H2,(H,15,16);(H,2,3,4)
5288561	4317(DrugBank)	InChI=1S/C8H15NO4/c1-5(2)3-6(4-10)7(11)8(12)9-13/h4-7,11,13H,3H2,1-2H3,(H,9,12)/t6-,7-/m0/s1
46936391	8513(DrugBank)	InChI=1S/C15H33O2P/c1-3-5-7-8-9-10-11-12-13-15-18(16)17-14-6-4-2/h18H,3-15H2,1-2H3
72081	554(DrugBank)|552(DrugBank,TTD)|553(DrugBank)	InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
447546	100(DrugBank)	InChI=1S/C24H26N6O3/c25-23(32)21-14-30(16-27-21)20(15-31)9-11-29-10-8-18-6-7-19(12-22(18)29)28-24(33)26-13-17-4-2-1-3-5-17/h1-8,10,12,14,16,20,31H,9,11,13,15H2,(H2,25,32)(H2,26,28,33)/t20-/m1/s1
23729147	28960(DrugBank)	InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)
21078798	1432(DrugBank)	InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)
7478	30814(DrugBank)|5319(DrugBank)	InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
46174103	5743(KEGG)|5742(KEGG)	InChI=1S/C19H19N2O2.Na/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;/h4-13H,2-3,14H2,1H3;/q-1;+1
6852165	5293(DrugBank)|5294(DrugBank)	InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)
5524	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C13H17N3/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16)
4044	5743(DrugBank,KEGG,TTD)|5742(DrugBank,KEGG)	InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
46937064	28(DrugBank)	InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
65249	2162(DrugBank)	InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1
24880024	6790(DrugBank)	InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
4149241	2053(DrugBank)	InChI=1S/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
163626	114771(DrugBank)	InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1
6323221	349565(DrugBank)	InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8+,11+/m0/s1
24755476	1432(DrugBank)	InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)
9891761	1814(TTD)	InChI=1S/C25H29F3N4OS/c1-18-4-7-20(8-5-18)30-24(33)29-10-2-3-11-31-12-14-32(15-13-31)22-17-34-23-16-19(25(26,27)28)6-9-21(22)23/h4-9,16-17H,2-3,10-15H2,1H3,(H2,29,30,33)
32798	2908(KEGG)	InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
122142	6323(KEGG)|6331(KEGG)|6531(KEGG)|3757(KEGG)|6336(KEGG)|6532(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6530(KEGG)|6328(KEGG)	InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14?,15+/m0/s1
93114	7298(DrugBank)	InChI=1S/C12H14N4/c1-2-9-10(8-6-4-3-5-7-8)11(13)16-12(14)15-9/h3-7H,2H2,1H3,(H4,13,14,15,16)
453557	7084(DrugBank)|1633(DrugBank)	InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8-/m1/s1
6540623	5306(DrugBank)	InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/p+1/b22-20+,23-21+/t42-/m0/s1
5440	1813(DrugBank)|1815(DrugBank)|1812(DrugBank)	InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
46937100	9748(DrugBank)|817(DrugBank)|51765(DrugBank)	InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13-15H,7-8,11H2,(H2,25,26,27,28,29)
8408	2246(DrugBank)	InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)
24848920	1803(KEGG,TTD)	InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m1/s1
46936530	15(DrugBank)	InChI=1S/C33H48N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,38,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26+,27-,28-,32+/m0/s1
5284540	2908(KEGG)	InChI=1S/C27H37FO6/c1-5-6-7-23(32)34-15-22(31)27(33)16(2)12-20-19-9-8-17-13-18(29)10-11-24(17,3)26(19,28)21(30)14-25(20,27)4/h10-11,13,16,19-21,30,33H,5-9,12,14-15H2,1-4H3/t16-,19+,20+,21+,24+,25+,26+,27+/m1/s1
5464343	1636(KEGG)	InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1
441411	152(KEGG)|155(KEGG)|154(KEGG)|147(KEGG)|146(KEGG)|153(KEGG)|151(KEGG)|148(KEGG)|150(KEGG)	InChI=1S/C9H13NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,9-13H,5H2,1H3;1H/t9-;/m0./s1
6102686	10988(DrugBank)	InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-
6102526	5644(DrugBank)	InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,22-23H,8H2,1-2H3,(H3,20,21)/b18-10+
46936928	18(DrugBank)	InChI=1S/C6H13NO2/c1-2-5(7)3-4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
11614352	1234(TTD)	InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1
5282489	2161(DrugBank)	InChI=1S/C18H34O2.C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);4H,1-3H2/b10-9-;
1177	3350(TTD)|3356(TTD)	InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)
17754220	6035(DrugBank)|4938(DrugBank)	InChI=1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
445576	5916(DrugBank)	InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+
189150	226(DrugBank)|229(DrugBank)	InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1
56603715	5468(TTD)|5465(TTD)|5467(TTD)	InChI=1S/C34H36F3N3O4S2/c1-4-33(5-2,32(41)42)44-27-14-16-28(17-15-27)45-22-29-30(38-31(46-29)23-6-8-24(9-7-23)34(35,36)37)40-20-18-39(19-21-40)25-10-12-26(43-3)13-11-25/h6-17H,4-5,18-22H2,1-3H3,(H,41,42)
16129705	4160(KEGG)|4157(KEGG)|4158(KEGG)|4159(KEGG)|4161(KEGG)	InChI=1S/C99H155N29O21S/c1-59(2)84(97(148)113-56-81(132)115-68(26-10-14-40-101)87(138)119-69(27-11-15-41-102)88(139)118-67(25-9-13-39-100)85(136)109-45-18-17-43-104)127-96(147)79-30-20-47-128(79)98(149)73(28-12-16-42-103)116-82(133)55-112-86(137)76(51-62-53-111-66-24-8-7-23-65(62)66)124-89(140)70(29-19-46-110-99(106)107)120-93(144)75(49-60-21-5-4-6-22-60)123-94(145)77(52-63-54-108-58-114-63)125-90(141)71(35-36-83(134)135)121-91(142)72(38-48-150-3)122-95(146)78(57-129)126-92(143)74(117-80(131)37-44-105)50-61-31-33-64(130)34-32-61/h4-8,21-24,31-34,53-54,58-59,67-79,84,111,129-130H,9-20,25-30,35-52,55-57,100-105H2,1-3H3,(H,108,114)(H,109,136)(H,112,137)(H,113,148)(H,115,132)(H,116,133)(H,117,131)(H,118,139)(H,119,138)(H,120,144)(H,121,142)(H,122,146)(H,123,145)(H,124,140)(H,125,141)(H,126,143)(H,127,147)(H,134,135)(H4,106,107,110)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,84-/m0/s1
55891	1636(DrugBank)	InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1
5095	152(DrugBank)|3351(DrugBank)|1813(DrugBank,KEGG,TTD)|3358(DrugBank)|1815(DrugBank)|3352(DrugBank)|3350(DrugBank)|1816(DrugBank)|3357(DrugBank)|1814(DrugBank,TTD)|151(DrugBank)|3356(DrugBank)|1812(DrugBank)|150(DrugBank)	InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)
9825285	186(TTD)	InChI=1S/C25H20N4O5/c1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22/h3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32)
7436	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3
2578	2936(DrugBank)	InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
5282370	2147(KEGG)	InChI=1S/C23H36N6O5S.H2O/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19;/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26);1H2/t14-,15?,17?,18-;/m1./s1
9854073	81027(DrugBank)|7277(DrugBank)	InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
449125	5770(DrugBank)	InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)
3038525	1432(DrugBank)|6300(TTD)	InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
17754396	5170(DrugBank)	InChI=1S/C19H18N4O2/c1-9-13(20)5-4-10-17-11-6-15(24-2)16(25-3)7-14(11)22-8-12(17)19(21)23-18(9)10/h4-8H,20H2,1-3H3,(H2,21,23)
971	6714(DrugBank)	InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
60834	6532(KEGG)|6530(KEGG)	InChI=1S/C18H19NOS.ClH/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16;/h2-10,13,17,19H,11-12H2,1H3;1H/t17-;/m0./s1
4781	5743(DrugBank,KEGG,TTD)|5740(DrugBank)|5742(DrugBank,KEGG)	InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
11492186	3717(DrugBank)	InChI=1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)
6433208	1813(KEGG)|1812(KEGG)	InChI=1S/C22H25ClN2OS.2ClH/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26;;/h1-2,4-8,16,26H,3,9-15H2;2*1H/b18-5-;;
444406	5644(DrugBank)	InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1
56603698	4321(TTD)	InChI=1S/C12H17ClN2O3S/c1-2-19(16,17)15-7-5-11(6-8-15)18-12-4-3-10(13)9-14-12/h3-4,9,11H,2,5-8H2,1H3
9844019	55627(TTD)	InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1
5280343	133688(DrugBank)|506(DrugBank)|3055(DrugBank)|9262(DrugBank)|509(DrugBank)|26275(DrugBank)|498(DrugBank)|5292(DrugBank)|5294(DrugBank)	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
46936821	3029(DrugBank)	InChI=1S/C17H23BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12+,17-/m0/s1
46937031	4843(DrugBank)	InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)
46936732	5034(DrugBank)	InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13+,14-,15-,16+,17-/m0/s1
123600	154(KEGG)	InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1
42647299	1432(DrugBank)	InChI=1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)
4996	3065(TTD)	InChI=1S/C13H19N3O3/c17-12(15-11-6-5-9-14-10-11)7-3-1-2-4-8-13(18)16-19/h5-6,9-10,19H,1-4,7-8H2,(H,15,17)(H,16,18)
188350	4507(DrugBank)	InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1
235905	6536(TTD)|2099(DrugBank)|5241(DrugBank,KEGG)	InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1
71384	7155(DrugBank)|7153(DrugBank)	InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m0/s1
9831652	624(TTD)	InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1
63038	2908(KEGG)	InChI=1S/C31H37FO6/c1-19-15-24-23-11-10-21-16-22(33)13-14-28(21,2)30(23,32)25(34)17-29(24,3)31(19,37)26(35)18-38-27(36)12-9-20-7-5-4-6-8-20/h4-8,13-14,16,19,23-25,34,37H,9-12,15,17-18H2,1-3H3/t19-,23+,24+,25+,28+,29+,30+,31+/m1/s1
11987874	5837(DrugBank)	InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1
7389	4069(DrugBank)	InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)
24754814	2147(DrugBank)	InChI=1S/C20H27ClN2O5/c1-20(2,3)28-19(26)22-12-17(24)23-9-5-8-16(23)13-27-18(25)11-14-6-4-7-15(21)10-14/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3,(H,22,26)/t16-/m0/s1
4469371	5644(DrugBank)	InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4,7H,8H2
3395	5743(KEGG)|5742(KEGG)	InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3
3052	240(DrugBank,TTD)|5742(DrugBank)	InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3
4908	3855(DrugBank)|4835(DrugBank)	InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3
447701	5066(DrugBank)	InChI=1S/C13H14I2N2O5/c1-6(18)17-10(13(22)16-5-11(19)20)4-7-2-8(14)12(21)9(15)3-7/h2-3,10,21H,4-5H2,1H3,(H,16,22)(H,17,18)(H,19,20)/t10-/m0/s1
60855	4759(DrugBank)	InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
13109	367(DrugBank)|2099(DrugBank)|5241(DrugBank,KEGG,TTD)|6715(DrugBank)	InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
71393	4988(KEGG)	InChI=1S/C17H23NO2.ClH/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3;/h5-8,10-12,15H,4,9,13H2,1-3H3;1H/t15-,17+;/m1./s1
4778	3290(TTD)	InChI=1S/C6H5AsO/c8-7-6-4-2-1-3-5-6/h1-5H
11758093	7155(TTD)|7153(TTD)	InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20-,21?,22?,24-,25-,26?,27-,29+/m1/s1
6852141	2160(DrugBank)	InChI=1S/C21H19N3O4/c1-11-15(4-3-5-18(11)25)20(26)24-17-10-14(21(27)28-2)8-12-6-7-13(19(22)23)9-16(12)17/h3-10,25H,1-2H3,(H3,22,23)(H,24,26)
5355	1813(DrugBank,KEGG,TTD)|1814(DrugBank,KEGG)	InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
91670	2908(KEGG)	InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1
181137	5468(DrugBank)	InChI=1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)
6914661	5787(DrugBank)	InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)
46936762	9061(DrugBank)	InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7+,10+/m0/s1
5289529	5328(DrugBank)	InChI=1S/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)
443879	1131(TTD)	InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1
123853	4842(TTD)	InChI=1S/C27H36N8O5/c28-21(17-18-7-2-1-3-8-18)26(38)34-16-5-4-10-23(34)25(37)33-22(9-6-15-31-27(29)30)24(36)32-19-11-13-20(14-12-19)35(39)40/h1-3,7-8,11-14,21-23H,4-6,9-10,15-17,28H2,(H,32,36)(H,33,37)(H4,29,30,31)/t21-,22+,23+/m1/s1
11481186	3965(DrugBank)	InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1
5282443	3269(DrugBank,KEGG)	InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+
5284443	147(KEGG)|146(KEGG)|148(KEGG)	InChI=1S/C9H13NO2.ClH/c1-10-6-9(12)7-3-2-4-8(11)5-7;/h2-5,9-12H,6H2,1H3;1H/t9-;/m0./s1
11500493	23621(DrugBank)	InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)
8229	5021(KEGG)	InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)
10343641	886(TTD)	InChI=1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/t26-/m1/s1
936	142(DrugBank,TTD)|3939(DrugBank)|683(DrugBank)|23408(DrugBank)	InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
15859389	6010(DrugBank)	InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m0/s1
44152734	3688(TTD)	InChI=1S/C30H32Cl3N3O4.ClH/c1-4-36(5-2)16-17-40-30(39)25(35-28(37)26-19(3)8-6-9-22(26)31)18-20-12-14-21(15-13-20)34-29(38)27-23(32)10-7-11-24(27)33;/h6-15,25H,4-5,16-18H2,1-3H3,(H,34,38)(H,35,37);1H
6433334	3269(KEGG)	InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1
5736	1813(KEGG)|3356(KEGG)	InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
153999	5579(TTD)	InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1
5282421	1813(KEGG)|3350(KEGG)	InChI=1S/C20H26N4O.C4H4O4/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14;5-3(6)1-2-4(7)8/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,18+;/m0./s1
312915	3356(KEGG)	InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)
4510	4881(DrugBank)	InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
24851688	1613(DrugBank)|5292(DrugBank)	InChI=1S/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1
3710	5320(DrugBank)	InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
11955716	3320(TTD)	InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
46930999	2475(TTD)	InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35+,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
6918204	213(TTD)	InChI=1S/C22H31N3O11.2C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;2*1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
2789	2564(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|55879(DrugBank,KEGG)|2554(DrugBank,KEGG,TTD)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(DrugBank,KEGG)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2558(DrugBank,KEGG)|2557(DrugBank,KEGG)|2567(DrugBank,KEGG)	InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
3639	6559(KEGG,TTD)	InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
5289111	4322(DrugBank)	InChI=1S/C18H16N6O2/c25-17(21-10-13-3-1-5-19-8-13)15-7-16(24-12-23-15)18(26)22-11-14-4-2-6-20-9-14/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
150311	6646(DrugBank)|29881(DrugBank,KEGG,TTD)|290(DrugBank)	InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1
5573	1128(KEGG)|1132(KEGG)|4988(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3
130918	3350(TTD)|3356(TTD)	InChI=1S/C21H31N5O/c27-19(21-13-16-10-17(14-21)12-18(11-16)15-21)22-4-5-25-6-8-26(9-7-25)20-23-2-1-3-24-20/h1-3,16-18H,4-15H2,(H,22,27)
5280795	7421(KEGG)	InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
91443	6470(DrugBank)|4524(DrugBank)|4548(DrugBank)|275(DrugBank)|10841(DrugBank)|10797(DrugBank)|123263(DrugBank)|471(DrugBank)|10840(DrugBank)|6472(DrugBank)|4522(DrugBank)	InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1
4976	6532(DrugBank)|6530(DrugBank)	InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
148189	8880(DrugBank)	InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1
338	1645(DrugBank)|5743(DrugBank)|5742(DrugBank,TTD)	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
3105	152(KEGG)|155(KEGG)|154(DrugBank,KEGG)|147(KEGG)|590(DrugBank)|146(KEGG)|153(KEGG)|151(KEGG)|43(DrugBank)|148(DrugBank,KEGG)|150(DrugBank,KEGG)	InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3
46936724	28960(DrugBank)	InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7+,10+/m0/s1
656838	1813(KEGG)|3360(KEGG)|9177(KEGG)|200909(KEGG)|285242(KEGG)|3359(KEGG)|170572(KEGG)	InChI=1S/C14H22ClN3O2.2ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);2*1H;1H2
63306	142(DrugBank)	InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
4748	1813(DrugBank,KEGG,TTD)|801(DrugBank)|808(DrugBank)|805(DrugBank)|1812(DrugBank)	InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
46936598	6035(DrugBank)	InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12-,14-,15+,18-/m1/s1
128419	8411(DrugBank)	InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1?,2-,3+,4?,5+,6-
1775	6323(DrugBank,KEGG)|6331(DrugBank,KEGG)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)
24808495	3290(DrugBank)	InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3
2334	5224(DrugBank)	InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
24180722	2260(DrugBank)	InChI=1S/C15H14N2O/c1-18-13-5-2-4-11(9-13)8-12-10-17-15-14(12)6-3-7-16-15/h2-7,9-10H,8H2,1H3,(H,16,17)
6914624	54583(DrugBank)	InChI=1S/C12H9IN2O4/c13-8-3-1-2-6-7(8)4-14-10(11(6)18)12(19)15-5-9(16)17/h1-4,18H,5H2,(H,15,19)(H,16,17)
16229	134(KEGG)	InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3
3885	7150(TTD)	InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
23668825	6557(KEGG)|6558(KEGG)	InChI=1S/C13H12Cl2O4.Na/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17;/h4-5H,2-3,6H2,1H3,(H,16,17);/q;+1/p-1
46936482	4069(DrugBank)	InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20+,21-,22-,23+,24+,25+,26-/m0/s1
4091	5563(KEGG)|32(TTD)|5564(DrugBank)|5562(KEGG)	InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)
60750	6240(DrugBank,KEGG)|7298(DrugBank,TTD)|51727(DrugBank)	InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
445228	197021(DrugBank)	InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3/t9-/m1/s1
2564	3269(DrugBank,KEGG,TTD)	InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3
46937058	22949(DrugBank)|145482(DrugBank)	InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t16-,17-,19+/m0/s1
16361	1813(KEGG)	InChI=1S/C22H23F4NO2.ClH/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26;/h1,3-4,6-9,15,29H,2,5,10-14H2;1H
6540261	4317(DrugBank)	InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1
9568	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C18H23NO.ClH/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16;/h4-12,18H,13-14H2,1-3H3;1H
92105	58(DrugBank)	InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
448650	3945(DrugBank)	InChI=1S/C3H2N2O4/c6-2-1(3(7)8)4-9-5-2/h(H,5,6)(H,7,8)
9867609	2147(DrugBank)	InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
104811	5743(KEGG)|5742(KEGG)	InChI=1S/C19H20N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,17,22H,2-3,9H2,1H3;1H2
46936503	5236(DrugBank)	InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-1/t2-,3-,4+,5-,6+/m0/s1
25023709	5604(DrugBank)	InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
24864079	1017(DrugBank)	InChI=1S/C17H11F3N4O2/c18-9-4-6-10(7-5-9)22-17(26)15-13(8-21-24-15)23-16(25)14-11(19)2-1-3-12(14)20/h1-8H,(H,21,24)(H,22,26)(H,23,25)
6249	7010(DrugBank)|6564(DrugBank)|6565(DrugBank)	InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1
997	54363(DrugBank)	InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
8980	3269(KEGG)	InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H
11572962	1803(DrugBank)	InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
5326967	43(DrugBank)	InChI=1S/C32H44N4O/c37-31-21-20-24-27(18-13-19-28(24)36-31)33-22-11-5-3-1-2-4-6-12-23-34-32-25-14-7-9-16-29(25)35-30-17-10-8-15-26(30)32/h7,9,14,16,20-21,27,33H,1-6,8,10-13,15,17-19,22-23H2,(H,34,35)(H,36,37)/t27-/m0/s1
25074470	2798(KEGG)	InChI=1S/C64H82N18O13/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69)/t44-,45-,46-,47-,48+,49-,50-,51-,52-/m0/s1
20055089	1128(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)|1131(KEGG)	InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20+,21?
444235	4151(DrugBank)	InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1
3394	5743(DrugBank,KEGG)|5742(DrugBank,KEGG)	InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)
5326688	5644(DrugBank)	InChI=1S/C22H21N5O/c23-9-8-13-10-16(14-4-2-1-3-5-14)20(28)17(11-13)22-26-18-7-6-15(21(24)25)12-19(18)27-22/h1-7,10-12,26-27H,8-9,23H2,(H3,24,25)/b22-17+
63047	2908(KEGG)	InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19+,20+,21+,24+,25+,26+,27+/m1/s1
1234	778(KEGG)|1636(TTD)|775(KEGG)|776(KEGG)|779(KEGG)|4311(TTD)	InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3
1649	4842(DrugBank)|4843(DrugBank)|4846(DrugBank)	InChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)
5469318	2475(TTD)	InChI=1S/C22H30O2S/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-25-21-14-6-5-13-20(21)22(23)24/h5-6,9,11,13-15H,7-8,10,12,16H2,1-4H3,(H,23,24)/b18-11+,19-15+
24892846	554(KEGG)|552(KEGG)|553(KEGG)	InChI=1S/C45H63N13O12S2/c46-16-4-8-28(39(64)51-21-37(50)62)53-44(69)34-9-5-17-58(34)45(70)33-23-72-71-22-27(47)38(63)54-30(19-25-10-12-26(59)13-11-25)42(67)55-31(18-24-6-2-1-3-7-24)41(66)52-29(14-15-35(48)60)40(65)56-32(20-36(49)61)43(68)57-33/h1-3,6-7,10-13,27-34,59H,4-5,8-9,14-23,46-47H2,(H2,48,60)(H2,49,61)(H2,50,62)(H,51,64)(H,52,66)(H,53,69)(H,54,63)(H,55,67)(H,56,65)(H,57,68)/t27-,28-,29-,30-,31+,32-,33-,34-/m0/s1
9896504	4322(DrugBank)	InChI=1S/C21H16N2O4S/c24-18-11-19-23(21(26)22(18)12-15-7-3-1-4-8-15)13-17(28-19)20(25)27-14-16-9-5-2-6-10-16/h1-11,13H,12,14H2
46936865	3712(DrugBank)	InChI=1S/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14+,15-,16-,20+/m0/s1
52421	2908(DrugBank)	InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3
11485656	1435(TTD)	InChI=1S/C21H18FN5O/c1-12-5-10-16(22)18(11-12)25-21(28)24-14-8-6-13(7-9-14)15-3-2-4-17-19(15)20(23)27-26-17/h2-11H,1H3,(H3,23,26,27)(H2,24,25,28)
16750059	1803(DrugBank)	InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1
447945	3558(DrugBank)	InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1
5310939	2950(DrugBank)	InChI=1S/C27H35N3O6S/c1-3-35-26(33)21(28)15-16-23(31)29-22(18-37-17-19-11-7-5-8-12-19)25(32)30-24(27(34)36-4-2)20-13-9-6-10-14-20/h5-14,21-22,24H,3-4,15-18,28H2,1-2H3,(H,29,31)(H,30,32)/t21-,22-,24+/m0/s1
19090	5241(KEGG,TTD)	InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1
46936640	2891(DrugBank)	InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m1/s1
5288606	5409(DrugBank)	InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
16122612	2101(DrugBank)	InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
44	10873(DrugBank)|4200(DrugBank)	InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)/p-2
1188	136(TTD)	InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
9887537	1813(TTD)|3350(TTD)	InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2
46936416	4151(DrugBank)	InChI=1S/C7H9N7O/c8-5(3-15)1-6-2-14(4-9-6)7-10-12-13-11-7/h2-5H,1,8H2,(H,10,11,12,13)/t5-/m1/s1
445156	2147(TTD)	InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15+,17+,18-/m1/s1
6914659	5787(DrugBank)	InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
5313335	291(DrugBank)|671(DrugBank)	InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/p+1/t42-/m0/s1
11226090	1268(TTD)	InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1
97032	6783(DrugBank)	InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
9837243	9900(TTD)	InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1
2663	153(KEGG)	InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
11602832	7465(DrugBank)	InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)
23694214	2908(KEGG)	InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1
394347	1728(DrugBank)	InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3
13765	367(KEGG)	InChI=1S/C20H32O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h6,15-18,21H,3-5,7-13H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
12598931	760(DrugBank)	InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1
4631	155(KEGG)|154(DrugBank,KEGG)|153(DrugBank,KEGG,TTD)	InChI=1S/C15H23NO3/c1-4-9-18-14-7-5-6-8-15(14)19-11-13(17)10-16-12(2)3/h4-8,12-13,16-17H,1,9-11H2,2-3H3
446156	3156(DrugBank,KEGG,TTD)	InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1
6918453	7296(TTD)	InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1
5311000	2908(KEGG)|866(TTD)	InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1
62923	6532(KEGG)|6530(KEGG)	InChI=1S/C17H27NO2.ClH/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14;/h7-10,16,19H,4-6,11-13H2,1-3H3;1H
9863447	7068(DrugBank)|7067(DrugBank)	InChI=1S/C17H16Cl2O4/c1-9(2)12-8-11(3-4-15(12)20)23-17-13(18)5-10(6-14(17)19)7-16(21)22/h3-6,8-9,20H,7H2,1-2H3,(H,21,22)
25262792	2475(TTD)	InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1
122724	7124(TTD)|3553(TTD)	InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
5330608	1017(DrugBank)	InChI=1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)
5757	2100(DrugBank,KEGG)|2099(DrugBank,KEGG,TTD)|8856(DrugBank)	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
17754203	1719(DrugBank)	InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1
46898058	1062(TTD)	InChI=1S/C32H38ClN5O4/c1-20(2)42-29-13-12-24(16-27(29)33)32(41)35-25(17-34-30(40)19-37(4)5)15-22-8-10-23(11-9-22)28-18-38-14-6-7-26(21(3)39)31(38)36-28/h6-14,16,18,20-21,25,39H,15,17,19H2,1-5H3,(H,34,40)(H,35,41)/t21-,25-/m0/s1
10918	54677(DrugBank)|1384(DrugBank)	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1
2717	706(DrugBank,TTD)	InChI=1S/C11H12ClNO3S/c1-13-10(14)6-7-17(15,16)11(13)8-2-4-9(12)5-3-8/h2-5,11H,6-7H2,1H3
11256664	112398(TTD)	InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
115224	89832(DrugBank)	InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2
5280883	5743(DrugBank)	InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
24779676	1457(DrugBank)	InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
6421261	51107(DrugBank)|55851(DrugBank)	InChI=1S/C21H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-20H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
199994	5644(DrugBank)	InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)
11957393	5747(DrugBank)	InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)
61635	632(DrugBank)|6241(DrugBank)|526(DrugBank)|3553(DrugBank,TTD)	InChI=1S/Ga.3NO3/c;3*2-1(3)4/q+3;3*-1
449087	890(DrugBank)|1017(DrugBank)	InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
24768528	4322(DrugBank)	InChI=1S/C22H31N3O6S/c1-5-6-13-23-17-7-9-18(10-8-17)32(29,30)16-22(19(26)24-28)11-14-25(15-12-22)20(27)31-21(2,3)4/h7-10,23,28H,11-16H2,1-4H3,(H,24,26)
5330812	9748(DrugBank)|814(DrugBank)|27(DrugBank)|1198(DrugBank)|1456(DrugBank)	InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
44630173	7421(TTD)	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12-,24-13-/t20-,22-,25-,26+,27-,28+/m0/s1
445643	5530(KEGG)|5532(KEGG)|5535(KEGG)|5534(KEGG)|5533(KEGG)|63928(KEGG)|11261(KEGG)	InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
41693	4988(DrugBank,KEGG)|4986(DrugBank)|4985(DrugBank)	InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
56928195	6755(KEGG)	InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46?,47?,48?,49?,50?,51?/m1/s1
6456013	135(DrugBank)	InChI=1S/C23H30N6O6/c1-3-25-21(32)18-16(30)17(31)22(35-18)29-11-26-15-19(24)27-14(28-20(15)29)6-4-5-12-7-9-13(10-8-12)23(33)34-2/h11-13,16-18,22,30-31H,3,5,7-10H2,1-2H3,(H,25,32)(H2,24,27,28)/t12?,13?,16?,17?,18-,22+/m0/s1
6729	1128(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3
37464	3351(DrugBank)|155(KEGG)|154(DrugBank,KEGG)|3350(DrugBank)|153(DrugBank,KEGG)	InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1
448658	231(DrugBank)	InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)
128919	3350(KEGG,TTD)	InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2
5281881	1813(KEGG,TTD)|1812(KEGG)	InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-
1986	763(KEGG)|762(DrugBank,KEGG)|771(KEGG)|358(DrugBank)|759(DrugBank,KEGG)|23632(DrugBank,KEGG)|11238(KEGG)|767(KEGG)|377677(KEGG)|761(DrugBank,KEGG)|760(DrugBank,KEGG)|765(KEGG)|766(DrugBank,KEGG)|768(KEGG)	InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
4037	391013(KEGG)|3786(DrugBank)|5322(KEGG)|30814(KEGG)|81579(KEGG)|8399(KEGG)|5320(KEGG)|3785(DrugBank)|240(DrugBank)|5743(DrugBank,KEGG)|26279(KEGG)|5319(KEGG)|5742(DrugBank,KEGG)|64600(KEGG)|50487(KEGG)|84647(KEGG)	InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
56841793	1191(TTD)	InChI=1S/C231H312N78O119P20S20.20Na/c1-97-52-295(224(324)273-181(97)235)210-174(361-32-24-353-10)166(118(60-310)401-210)422-444(347,464)383-78-136-171(179(366-37-29-358-15)215(406-136)308-95-265-160-189(243)253-86-259-195(160)308)427-448(351,468)387-80-138-172(180(367-38-30-359-16)216(408-138)309-96-269-164-199(309)279-220(247)283-208(164)320)428-447(350,467)385-76-134-168(175(362-33-25-354-11)211(403-134)296-53-98(2)182(236)274-225(296)325)423-442(345,462)380-73-131-114(48-151(397-131)303-90-263-158-187(241)251-84-257-193(158)303)417-439(342,459)379-72-128-115(49-152(398-128)304-91-266-161-196(304)276-217(244)280-205(161)317)418-435(338,455)370-63-121-107(41-144(390-121)291-22-19-141(234)272-223(291)323)411-430(333,450)374-67-125-111(45-148(394-125)300-87-260-155-184(238)248-81-254-190(155)300)415-437(340,457)378-71-130-117(51-154(400-130)306-93-268-163-198(306)278-219(246)282-207(163)319)420-440(343,460)376-68-126-112(46-149(395-126)301-88-261-156-185(239)249-82-255-191(156)301)416-438(341,458)377-70-129-116(50-153(399-129)305-92-267-162-197(305)277-218(245)281-206(162)318)419-436(339,456)373-66-124-109(43-146(393-124)293-56-101(5)201(313)285-228(293)328)413-433(336,453)368-61-119-105(39-142(388-119)289-20-17-139(232)270-221(289)321)409-429(332,449)371-64-122-110(44-147(391-122)294-57-102(6)202(314)286-229(294)329)414-434(337,454)372-65-123-108(42-145(392-123)292-55-100(4)200(312)284-227(292)327)412-432(335,452)369-62-120-106(40-143(389-120)290-21-18-140(233)271-222(290)322)410-431(334,451)375-69-127-113(47-150(396-127)302-89-262-157-186(240)250-83-256-192(157)302)421-441(344,461)382-75-133-167(177(364-35-27-356-13)213(405-133)299-59-104(8)204(316)288-231(299)331)424-445(348,465)384-77-135-169(176(363-34-26-355-12)212(404-135)297-54-99(3)183(237)275-226(297)326)425-446(349,466)386-79-137-170(178(365-36-28-357-14)214(407-137)307-94-264-159-188(242)252-85-258-194(159)307)426-443(346,463)381-74-132-165(311)173(360-31-23-352-9)209(402-132)298-58-103(7)203(315)287-230(298)330;;;;;;;;;;;;;;;;;;;;/h17-22,52-59,81-96,105-138,142-154,165-180,209-216,310-311H,23-51,60-80H2,1-16H3,(H,332,449)(H,333,450)(H,334,451)(H,335,452)(H,336,453)(H,337,454)(H,338,455)(H,339,456)(H,340,457)(H,341,458)(H,342,459)(H,343,460)(H,344,461)(H,345,462)(H,346,463)(H,347,464)(H,348,465)(H,349,466)(H,350,467)(H,351,468)(H2,232,270,321)(H2,233,271,322)(H2,234,272,323)(H2,235,273,324)(H2,236,274,325)(H2,237,275,326)(H2,238,248,254)(H2,239,249,255)(H2,240,250,256)(H2,241,251,257)(H2,242,252,258)(H2,243,253,259)(H,284,312,327)(H,285,313,328)(H,286,314,329)(H,287,315,330)(H,288,316,331)(H3,244,276,280,317)(H3,245,277,281,318)(H3,246,278,282,319)(H3,247,279,283,320);;;;;;;;;;;;;;;;;;;;/q;20*+1/p-20
16129700	799(KEGG)	InChI=1S/C148H244N42O47/c1-69(2)52-92(178-142(231)115(75(13)14)185-128(217)87-30-21-20-22-36-113(208)237-67-84(151)122(211)172-98(59-107(154)200)136(225)176-96(56-73(9)10)134(223)182-102(66-192)139(228)188-116(77(16)193)143(232)171-87)123(212)161-63-109(202)165-85(31-23-25-47-149)124(213)173-95(55-72(7)8)133(222)181-101(65-191)138(227)169-89(41-44-105(152)198)126(215)167-91(43-46-111(204)205)127(216)175-94(54-71(5)6)132(221)177-97(58-82-61-158-68-163-82)135(224)166-86(32-24-26-48-150)125(214)174-93(53-70(3)4)131(220)168-90(42-45-106(153)199)130(219)187-118(79(18)195)145(234)180-100(57-81-37-39-83(197)40-38-81)146(235)190-51-29-35-104(190)140(229)170-88(33-27-49-159-148(156)157)129(218)186-117(78(17)194)144(233)179-99(60-112(206)207)137(226)184-114(74(11)12)141(230)162-62-108(201)164-76(15)121(210)160-64-110(203)183-119(80(19)196)147(236)189-50-28-34-103(189)120(155)209/h37-40,61,68-80,84-104,114-119,191-197H,20-36,41-60,62-67,149-151H2,1-19H3,(H2,152,198)(H2,153,199)(H2,154,200)(H2,155,209)(H,158,163)(H,160,210)(H,161,212)(H,162,230)(H,164,201)(H,165,202)(H,166,224)(H,167,215)(H,168,220)(H,169,227)(H,170,229)(H,171,232)(H,172,211)(H,173,213)(H,174,214)(H,175,216)(H,176,225)(H,177,221)(H,178,231)(H,179,233)(H,180,234)(H,181,222)(H,182,223)(H,183,203)(H,184,226)(H,185,217)(H,186,218)(H,187,219)(H,188,228)(H,204,205)(H,206,207)(H4,156,157,159)/t76-,77+,78+,79+,80+,84-,85-,86-,87?,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,114-,115-,116-,117-,118-,119-/m0/s1
6441486	3269(KEGG)	InChI=1S/C17H20N2S.C4H4O4/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;5-3(6)1-2-4(7)8/h4-11,13H,12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
6918714	3065(TTD)	InChI=1S/C19H21N3O3/c1-22(2)17-10-8-16(9-11-17)19(24)20-13-15-5-3-14(4-6-15)7-12-18(23)21-25/h3-12,25H,13H2,1-2H3,(H,20,24)(H,21,23)/b12-7+
65781	124056(DrugBank)	InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1
46936667	5644(DrugBank)	InChI=1S/C18H33N7O5/c1-18(2,3)23-17(30)25-9-7-24(8-10-25)16(29)22-13(14(27)28)12(11-26)5-4-6-21-15(19)20/h11-13H,4-10H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)(H4,19,20,21)/t12-,13+/m0/s1
119442	778(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)	InChI=1S/C28H40N2O5.ClH/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5;/h10-11,16-18,20H,9,12-15H2,1-8H3;1H
448979	32(DrugBank)	InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
11338033	1017(DrugBank,TTD)	InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
9947954	4129(TTD)	InChI=1S/C19H18N2O/c1-2-10-20-13-17-11-16-12-18(8-9-19(16)21-17)22-14-15-6-4-3-5-7-15/h1,3-9,11-12,20-21H,10,13-14H2
9571037	1719(TTD)|64146(TTD)	InChI=1S/C11H15Cl2N5/c1-6(2)16-10(14)18-11(15)17-7-3-4-8(12)9(13)5-7/h3-6H,1-2H3,(H5,14,15,16,17,18)
23725076	5347(TTD)|2224(KEGG)	InChI=1S/5C5H10N2O7P2.15Na.2H2O/c5*8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;;;;;;;;;;;;;/h5*1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;;;;;;;;;;;;;;2*1H2/q;;;;;15*+1;;/p-15
25147494	6035(DrugBank)	InChI=1S/C15H23N3O4/c1-10-8-18(15(21)16-14(10)20)13-7-11(19)12(22-13)9-17-5-3-2-4-6-17/h8,11-13,19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13+/m0/s1
10631	5241(KEGG,TTD)	InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1
5282455	3156(KEGG)	InChI=1S/2C22H28FN3O6S.Ca/c2*1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32;/h2*5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*16-,17-;/m11./s1
6852128	760(DrugBank)	InChI=1S/C14H15N3O5S2/c1-10-2-6-13(7-3-10)24(21,22)17-14(18)16-11-4-8-12(9-5-11)23(15,19)20/h2-9H,1H3,(H2,15,19,20)(H2,16,17,18)
25025505	338442(TTD)|8843(TTD)	InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
46937127	5409(DrugBank)	InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2/t7-,8+,11?/m0/s1
347590	4842(DrugBank)|4846(DrugBank)	InChI=1S/C9H12N2S/c1-2-12-9(10)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11)
5546	6337(DrugBank,KEGG,TTD)|6339(DrugBank)|6340(DrugBank,KEGG)|6338(DrugBank,KEGG)	InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
441305	3312(TTD)	InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9?,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1
56843850	9177(KEGG)|200909(KEGG)|3363(KEGG)|3350(KEGG)|285242(KEGG)|3359(KEGG)|170572(KEGG)	InChI=1S/C18H22N2S.BrH/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;/h3-8,13,19H,9-12H2,1-2H3;1H
5282136	3274(KEGG)	InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2-
16049769	1803(TTD)	InChI=1S/C21H25N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1
219101	2904(TTD)	InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3/t15-,19+/m0/s1
5388881	4988(KEGG)|4986(KEGG)	InChI=1S/C21H25NO3.ClH/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13;/h4-5,13,16,19,23-24H,1-3,6-11H2;1H/t16-,19+,20+,21-;/m1./s1
5312542	5742(DrugBank)	InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,13-12+,16-15+
65261	487(DrugBank)	
121963	3290(TTD)	InChI=1S/C16H20N2O9S/c1-8(19)27-6-9-7-28(24,25)15-12(26-2)14(21)18(15)11(9)13(20)17-5-3-4-10(17)16(22)23/h10,12,15H,3-7H2,1-2H3,(H,22,23)/t10-,12-,15+/m0/s1
2475	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C14H22ClNO2/c1-10-5-6-12(15)13(7-10)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3
9549225	5468(DrugBank)|8648(DrugBank)	InChI=1S/C24H23ClN2O4/c1-3-30-22(24(28)29)13-16-8-9-21-17(12-16)10-11-27(21)14-20-15(2)31-23(26-20)18-6-4-5-7-19(18)25/h4-12,22H,3,13-14H2,1-2H3,(H,28,29)/t22-/m0/s1
5326924	5644(DrugBank)	InChI=1S/C20H22N4O4/c21-19(22)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
6450333	1813(KEGG)|1812(KEGG)	InChI=1S/C32H43ClN2O2S/c1-2-3-4-5-6-7-8-15-32(36)37-24-23-35-21-19-34(20-22-35)18-11-13-27-28-12-9-10-14-30(28)38-31-17-16-26(33)25-29(27)31/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-
24863103	7442(TTD)	InChI=1S/C24H25F3N2O2/c25-24(26,27)18-9-7-16(22(14-18)29-11-2-1-3-12-29)8-10-23(31)28-21-6-4-5-17-13-19(30)15-20(17)21/h4-10,14,19,30H,1-3,11-13,15H2,(H,28,31)/b10-8+/t19-/m0/s1
11427975	1432(DrugBank)	InChI=1S/C17H22N4O2S/c1-5-11(3)20-17-19-9-14(24-17)16(23)21-13-8-12(15(22)18-4)7-6-10(13)2/h6-9,11H,5H2,1-4H3,(H,18,22)(H,19,20)(H,21,23)/t11-/m1/s1
23658582	3791(DrugBank)	InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)
104974	6865(TTD)	InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1
444763	5770(DrugBank)	InChI=1S/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)
46936779	2099(DrugBank)	InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27-/m1/s1
446273	7167(DrugBank)	InChI=1S/C3H8NO5P/c5-3-4(6)1-2-10(7,8)9/h3,6H,1-2H2,(H2,7,8,9)
5282484	152(KEGG)|1813(KEGG)|3358(KEGG)|147(KEGG)|146(KEGG)|3357(KEGG)|151(KEGG)|3356(KEGG)|148(KEGG)|150(KEGG)	InChI=1S/C19H24N2OS.C4H4O4/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21;5-3(6)1-2-4(7)8/h5-11,14H,12-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-;/m1./s1
5745915	5837(DrugBank)|3615(DrugBank)|122622(DrugBank)	InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7+,10+/m0/s1
712421	7544(DrugBank)	InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1
5283734	7421(KEGG)	InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1
24941243	3791(DrugBank)	InChI=1S/C22H24N6O3/c1-13-16-7-6-15(12-17(16)27-26-13)28(2)20-8-9-23-22(25-20)24-14-10-18(29-3)21(31-5)19(11-14)30-4/h6-12H,1-5H3,(H,26,27)(H,23,24,25)
25199957	2475(TTD)	InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14-,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
3025803	5144(DrugBank)	InChI=1S/C19H18N2O4S/c1-3-24-16-9-8-12(10-17(16)25-4-2)18-21-15(11-26-18)13-6-5-7-14(20-13)19(22)23/h5-11H,3-4H2,1-2H3,(H,22,23)
9811353	6401(TTD)	InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1
253602	6122(DrugBank)|4809(DrugBank)|6132(DrugBank)|6138(DrugBank)|23521(DrugBank)|6147(DrugBank)|6135(DrugBank)|6167(DrugBank)|51187(DrugBank)|9349(DrugBank)|6143(DrugBank)|140801(DrugBank)|51121(DrugBank)	InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1
5460413	2352(TTD)|2350(TTD)	InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
11987888	51135(DrugBank)	InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
15991573	3932(DrugBank)	InChI=1S/C23H17F3N4O/c1-13-5-6-15(21(31)29-18-4-2-3-17(11-18)23(24,25)26)10-19(13)14-7-8-20-16(9-14)12-28-22(27)30-20/h2-12H,1H3,(H,29,31)(H2,27,28,30)
46936706	1610(DrugBank)	InChI=1S/C31H39N9O16P2/c1-12(2)29(47)40-16-6-14(4)13(3)5-15(16)38(27-21(40)28(46)37-31(48)36-27)7-17(41)22(43)18(42)8-53-57(49,50)56-58(51,52)54-9-19-23(44)24(45)30(55-19)39-11-35-20-25(32)33-10-34-26(20)39/h5-6,10-12,17-19,22-24,30,41-45H,7-9H2,1-4H3,(H4-,32,33,34,37,46,48,49,50,51,52)/t17-,18-,19+,22-,23+,24-,30-/m1/s1
440046	1610(DrugBank)	InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)
980	280(DrugBank)|6817(DrugBank)	InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
261000	367(DrugBank)|5241(DrugBank)|10499(DrugBank)	InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16-,17+,18+,19+/m1/s1
10224181	4322(DrugBank)	InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)
62873	1813(KEGG)	InChI=1S/C31H44ClN3O2S/c1-2-3-4-5-6-7-8-14-31(36)37-24-23-34-21-19-33(20-22-34)17-11-18-35-27-12-9-10-13-29(27)38-30-16-15-26(32)25-28(30)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3
2097	5743(KEGG)|5742(KEGG)	InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)
441313	1636(KEGG)	InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1
23675744	6559(KEGG)	InChI=1S/C7H5ClN3O4S2.Na/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;/h1-3H,(H2-,9,10,11,12,13);/q-1;+1
9547901	5836(DrugBank)	InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)
3260017	6697(DrugBank)|1431(DrugBank)	InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-1
9403	2100(KEGG)|2099(KEGG)	InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1
65258	2100(DrugBank)|1178(DrugBank)	InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);
46936350	6352(DrugBank)	InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8-,9+,11+,12+/m1/s1
25200860	3612(DrugBank)	InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1?,2-,3+,4+,5-,6?
15942658	1723(DrugBank)	InChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
23676152	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
46937039	5566(DrugBank)|5569(DrugBank)	InChI=1S/C25H22N4O/c26-22(10-21-14-29-25-4-2-1-3-24(21)25)16-30-23-11-20(13-28-15-23)17-5-6-19-12-27-8-7-18(19)9-17/h1-9,11-15,21-22H,10,16,26H2/t21-,22-/m0/s1
24832027	1357(DrugBank)	InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7+,8+/m0/s1
6324623	8766(DrugBank)|382(DrugBank)|7053(DrugBank)	InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1
46196517	1139(TTD)|89832(TTD)	InChI=1S/C16H17ClN2OS/c17-12-3-1-2-11-8-14(21-15(11)12)16(20)18-13-9-19-6-4-10(13)5-7-19/h1-3,8,10,13H,4-7,9H2,(H,18,20)/t13-/m0/s1
42786	5140(KEGG)|5139(KEGG)	InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H
9926791	7297(DrugBank)|3716(DrugBank)|3717(DrugBank)|3718(DrugBank,KEGG,TTD)	InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
4369485	2147(DrugBank)	InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1
5288878	836(DrugBank)	InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
46936938	4069(DrugBank)	InChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+,33-,34-/m0/s1
445647	2280(DrugBank)	InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21?/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
46936860	5644(DrugBank)	InChI=1S/C17H15N8.Zn/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15;/h1-6H,7H2,(H7-,18,19,20,21,22,23,24,25);/q-1;
23667620	2908(KEGG)	InChI=1S/C22H29FO8S.Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H,28,29,30);/q;+1/p-1/t12-,15+,16+,17+,19+,20+,21+,22+;/m1./s1
10134160	5602(DrugBank)|5594(DrugBank)	InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,25-26H,11H2,(H,24,27)/b20-16+
23663413	5739(KEGG)	InChI=1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/q;+1/p-1/t16-,17-,18+,19-,21+;/m0./s1
5282409	3269(KEGG)	InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
65124	2936(DrugBank)	InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
448601	6752(TTD)	InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1
62959	7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16?
8378	7852(DrugBank)	InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
24856362	3290(DrugBank)	InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
2403	5170(DrugBank)|1760(DrugBank)	InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)
119212	2207(TTD)|2205(TTD)	InChI=1S/C22H31N3O6S/c1-22(2)18(21(30)31)25-20(32-22)17(19(29)23-12-8-4-7-11-16(27)28)24-15(26)13-14-9-5-3-6-10-14/h3,5-6,9-10,17-18,20,25H,4,7-8,11-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)(H,30,31)
11516715	644(TTD)|9962(TTD)	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16-,17?,18?,19?,20?,22?,23?,24?/m1/s1
185914	4048(DrugBank)	InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
24963036	2147(DrugBank)|5644(DrugBank)	InChI=1S/C21H30N4O3/c22-20(23)16-10-8-15(9-11-16)13-24-21(27)18-7-4-12-25(18)19(26)14-28-17-5-2-1-3-6-17/h8-11,17-18H,1-7,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
4178	6323(KEGG)|6331(DrugBank,KEGG,TTD)|6334(KEGG)|6335(KEGG)|6329(KEGG)|6326(KEGG)|196(DrugBank)|6328(KEGG)	InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
449462	3963(DrugBank)|653499(DrugBank)	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1
83786	7498(KEGG)	InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h1-2H,(H,8,9)(H,6,7,10)
46936715	5770(DrugBank)	InChI=1S/C32H41F4N5O13P2S/c33-31(34,55(49,50)51)20-9-5-18(6-10-20)14-22(29(47)38-13-3-1-2-4-25(42)40-24(17-57)28(37)46)41-30(48)23(16-27(44)45)39-26(43)15-19-7-11-21(12-8-19)32(35,36)56(52,53)54/h5-12,22-24,57H,1-4,13-17H2,(H2,37,46)(H,38,47)(H,39,43)(H,40,42)(H,41,48)(H,44,45)(H2,49,50,51)(H2,52,53,54)/t22-,23-,24-/m1/s1
46936660	10988(DrugBank)	InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11-,12-,13-,14+,15-/m1/s1
3033621	2564(DrugBank)|2561(DrugBank)|200959(DrugBank)|2565(DrugBank)|2566(DrugBank)|2570(DrugBank)|2554(DrugBank)|2563(DrugBank)|2562(DrugBank)|2569(DrugBank)|2568(DrugBank)|706(TTD)|2556(DrugBank)|2560(DrugBank)|2555(DrugBank)|2558(DrugBank)|2567(DrugBank)	InChI=1S/C18H13ClFN3O2/c19-11-6-7-15-13(10-11)16(12-4-1-2-5-14(12)20)22-17(24)18(25)23(15)9-3-8-21/h1-2,4-7,10,17,24H,3,9H2
10364585	7465(DrugBank)	InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)
4474585	4151(DrugBank)	InChI=1S/C3H6N/c1-3-4-2/h2H,3H2,1H3/q+1
6852167	5289(DrugBank)|5294(DrugBank)	InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)
5311052	2908(KEGG)|5319(TTD)	InChI=1S/C22H28ClFO4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-21(15,3)22(14,23)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1
941394	5241(KEGG)	InChI=1S/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19+,20+,21+,22+,23-/m1/s1
2913	3358(DrugBank)|1128(DrugBank)|3356(DrugBank)|1129(DrugBank)|1131(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
11840930	1520(DrugBank)	InChI=1S/C19H26F4N4O4S/c20-14-3-1-13(2-4-14)16(19(21,22)23)25-15(17(28)26-18(12-24)5-6-18)11-32(29,30)27-7-9-31-10-8-27/h1-4,15-16,25H,5-12,24H2,(H,26,28)/t15-,16-/m0/s1
11149707	4843(DrugBank)|4846(DrugBank)	InChI=1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)
7638	7299(DrugBank,TTD)	InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
16132353	2692(KEGG)	InChI=1S/C215H358N72O66S/c1-24-106(15)166(285-174(318)112(21)251-193(337)145(91-163(309)310)270-173(317)109(18)249-175(319)119(218)86-115-49-53-117(293)54-50-115)208(352)278-142(87-114-39-27-26-28-40-114)200(344)287-168(113(22)292)209(353)279-144(90-157(225)301)199(343)283-150(99-291)204(348)274-141(88-116-51-55-118(294)56-52-116)197(341)261-126(47-37-78-243-214(235)236)181(325)260-122(42-30-32-73-217)192(336)284-165(105(13)14)206(350)277-137(82-101(5)6)178(322)247-95-160(304)253-129(58-65-152(220)296)185(329)272-140(85-104(11)12)196(340)282-147(96-288)202(346)252-111(20)172(316)256-124(45-35-76-241-212(231)232)180(324)259-121(41-29-31-72-216)184(328)271-139(84-103(9)10)195(339)273-138(83-102(7)8)194(338)266-133(61-68-155(223)299)190(334)276-146(92-164(311)312)201(345)286-167(107(16)25-2)207(351)268-135(71-80-354-23)191(335)281-148(97-289)203(347)262-127(48-38-79-244-215(237)238)182(326)264-131(59-66-153(221)297)187(331)263-128(57-64-151(219)295)177(321)246-94-159(303)254-130(62-69-161(305)306)186(330)280-149(98-290)205(349)275-143(89-156(224)300)198(342)267-132(60-67-154(222)298)188(332)265-134(63-70-162(307)308)189(333)258-120(43-33-74-239-210(227)228)176(320)245-93-158(302)248-108(17)170(314)255-123(44-34-75-240-211(229)230)179(323)250-110(19)171(315)257-125(46-36-77-242-213(233)234)183(327)269-136(169(226)313)81-100(3)4/h26-28,39-40,49-56,100-113,119-150,165-168,288-294H,24-25,29-38,41-48,57-99,216-218H2,1-23H3,(H2,219,295)(H2,220,296)(H2,221,297)(H2,222,298)(H2,223,299)(H2,224,300)(H2,225,301)(H2,226,313)(H,245,320)(H,246,321)(H,247,322)(H,248,302)(H,249,319)(H,250,323)(H,251,337)(H,252,346)(H,253,304)(H,254,303)(H,255,314)(H,256,316)(H,257,315)(H,258,333)(H,259,324)(H,260,325)(H,261,341)(H,262,347)(H,263,331)(H,264,326)(H,265,332)(H,266,338)(H,267,342)(H,268,351)(H,269,327)(H,270,317)(H,271,328)(H,272,329)(H,273,339)(H,274,348)(H,275,349)(H,276,334)(H,277,350)(H,278,352)(H,279,353)(H,280,330)(H,281,335)(H,282,340)(H,283,343)(H,284,336)(H,285,318)(H,286,345)(H,287,344)(H,305,306)(H,307,308)(H,309,310)(H,311,312)(H4,227,228,239)(H4,229,230,240)(H4,231,232,241)(H4,233,234,242)(H4,235,236,243)(H4,237,238,244)/t106-,107-,108-,109-,110-,111-,112-,113+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,165-,166-,167-,168-/m0/s1
56603736	4160(TTD)	InChI=1S/C41H54N10O6/c1-3-12-36(53)47-32(21-27-15-7-8-16-27)38(55)49-33(22-26-13-5-4-6-14-26)39(56)48-31(19-11-20-45-41(43)44)37(54)50-34(40(57)51(2)25-35(42)52)23-28-24-46-30-18-10-9-17-29(28)30/h4-10,13-15,17-18,31-34H,3,11-12,16,19-25H2,1-2H3,(H2,42,52)(H,47,53)(H,48,56)(H,49,55)(H,50,54)(H4,43,44,45)/t31-,32-,33?,34?/m0/s1
3000391	10296(DrugBank)|9332(DrugBank)	InChI=1S/4ClHO2.O2.H2O/c4*2-1-3;1-2;/h4*(H,2,3);;1H2/p-4
2895	3356(DrugBank)	InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3
11616886	4129(DrugBank)	InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
449014	100(DrugBank)	InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
46936201	2280(DrugBank)	InChI=1S/C38H47NO11/c1-7-28(26-21-33(46-4)36(48-6)34(22-26)47-5)37(42)39-18-9-8-13-29(39)38(43)50-30(25-11-10-12-27(20-25)49-23-35(40)41)16-14-24-15-17-31(44-2)32(19-24)45-3/h10-12,15,17,19-22,28-30H,7-9,13-14,16,18,23H2,1-6H3,(H,40,41)/t28-,29+,30-/m0/s1
23691043	2564(KEGG)|2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2568(KEGG)|2556(KEGG)|2560(KEGG)|2555(KEGG)|2558(KEGG)|2557(KEGG)|2567(KEGG)	InChI=1S/C16H11ClN2O3.K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;/h1-8,14H,(H,18,20)(H,21,22);/q;+1/p-1
9927355	2100(DrugBank)|2099(DrugBank)	InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1
46936839	3615(DrugBank)|3614(DrugBank)	InChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6-,7+,10+/m0/s1
650361	5315(DrugBank)	InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
448965	3326(DrugBank)|3320(DrugBank)	InChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
25084012	2798(KEGG)	InChI=1S/C70H92ClN17O14.C2H4O2/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44;1-2(3)4/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102);1H3,(H,3,4)/t40?,50-,51+,52+,53-,54+,55-,56-,57+,58+;/m1./s1
68723	5743(DrugBank)|5742(DrugBank)	InChI=1S/C30H26F6N4O2/c31-29(32,33)20-4-3-5-22(18-20)40-14-12-39(13-15-40)16-17-42-28(41)24-6-1-2-7-25(24)38-26-10-11-37-27-19-21(30(34,35)36)8-9-23(26)27/h1-11,18-19H,12-17H2,(H,37,38)
11223423	1394(TTD)	InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)
16122582	759(DrugBank)|760(DrugBank)	InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)
5289228	3320(DrugBank)	InChI=1S/C17H21N5O/c1-3-4-8-22-14(10-12-6-5-7-13(9-12)23-2)21-15-16(18)19-11-20-17(15)22/h5-7,9,11H,3-4,8,10H2,1-2H3,(H2,18,19,20)
46936771	5105(DrugBank)	InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1
5862	1357(DrugBank)	InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
23725028	3162(TTD)	InChI=1S/C34H38N4O4.2ClH.Sn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);2*1H;/q;;;+4/p-4
8761	5340(DrugBank)	InChI=1S/C6H13NO4/c8-3-1-7(2-4-9)5-6(10)11/h8-9H,1-5H2,(H,10,11)
447537	6714(DrugBank)	InChI=1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)
14687	5241(KEGG)	InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1
46936242	10914(DrugBank)	InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m0/s1
10278470	1268(TTD)	InChI=1S/C23H20Cl2F2N2O2S/c1-32(30,31)29(21-11-19(26)10-20(27)12-21)22-13-28(14-22)23(15-2-6-17(24)7-3-15)16-4-8-18(25)9-5-16/h2-12,22-23H,13-14H2,1H3
2749	476(DrugBank,TTD)	InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
23690448	6833(KEGG)|3767(KEGG)	InChI=1S/C12H18N2O3S.Na/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);/q;+1/p-1
173701	5743(KEGG)|5742(KEGG)	InChI=1S/C19H23N3O.C7H6O3/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16;8-6-4-2-1-3-5(6)7(9)10/h3-7,9-12H,8,13-15H2,1-2H3;1-4,8H,(H,9,10)
1021	210(DrugBank)	InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)
46700777	1901(TTD)	InChI=1S/2C29H35F3N2O3.C4H4O4/c2*1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32;5-3(6)1-2-4(7)8/h2*9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36);1-2H,(H,5,6)(H,7,8)/b2*33-19+;2-1+
8514	5025(KEGG)|5023(KEGG)|6261(KEGG)|5024(KEGG)|22953(KEGG)|5027(KEGG)|6262(KEGG)|1080(KEGG)|6263(KEGG)|5026(KEGG)	InChI=1S/C51H40N6O23S6.6Na/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80;;;;;;/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80);;;;;;/q;6*+1/p-6
21800	2908(KEGG)	InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
25049750	6868(DrugBank)	InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1
4212	7155(KEGG,TTD)|7153(DrugBank,KEGG,TTD)	InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
441307	153(KEGG)	InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H
46936208	23530(DrugBank)	InChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
1989	3758(DrugBank)|3766(TTD)|6833(KEGG)	InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)
16129617	4160(KEGG)|4157(KEGG)|4158(KEGG)|4159(KEGG)|4161(KEGG)	InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+/m1/s1
62751	116443(DrugBank)|2904(DrugBank)|2905(DrugBank)|2906(DrugBank)|2903(DrugBank)|116444(DrugBank)	InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2
448436	1803(DrugBank)	InChI=1S/C19H18Cl2N4O2/c1-26-12-5-10(6-13(8-12)27-2)19-24-17(15(9-22)18(23)25-19)14-4-3-11(20)7-16(14)21/h3-8H,9,22H2,1-2H3,(H2,23,24,25)
3537	200895(DrugBank)	InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
5327006	5230(DrugBank)|5224(DrugBank)|7167(DrugBank)	InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
6119	1392(DrugBank)|4852(DrugBank)	InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
9549259	2159(DrugBank)	InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-11-13-10-14(20)2-3-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1
2160	3351(DrugBank)|3358(DrugBank)|1128(DrugBank)|59340(DrugBank)|3274(DrugBank)|3352(DrugBank)|147(DrugBank)|3350(DrugBank)|3362(DrugBank)|3736(DrugBank)|3751(DrugBank)|4985(DrugBank)|148(DrugBank)|1131(DrugBank)|150(DrugBank)|155(DrugBank)|3786(DrugBank)|10280(DrugBank)|4914(DrugBank)|1132(DrugBank)|4988(DrugBank)|154(DrugBank)|3752(DrugBank)|3363(DrugBank)|3785(DrugBank)|4986(DrugBank)|6532(DrugBank,KEGG)|146(DrugBank)|1133(DrugBank)|153(DrugBank)|4915(DrugBank)|3356(DrugBank)|1129(DrugBank)|6530(DrugBank,KEGG)|3269(DrugBank)	InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
447912	10062(DrugBank)|7376(DrugBank)|10499(DrugBank)|6257(DrugBank)|8648(DrugBank)|8856(DrugBank)	InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2
132302	6652(DrugBank)	InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3
38853	151(KEGG)|1644(KEGG)|150(KEGG)|152(KEGG)	InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
5326960	373156(DrugBank)	InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/t5-,6-/m0/s1
46936328	2618(DrugBank)	InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6+,7+/m0/s1
447532	6714(DrugBank)	InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)
60726	5742(DrugBank,TTD)|5743(DrugBank,KEGG)	InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
3229	7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)
3058747	1815(TTD)|3350(TTD)|1814(TTD)	InChI=1S/C22H21FN2O/c23-20-8-5-17(6-9-20)19-11-16(12-24-14-19)13-25-15-21-10-7-18-3-1-2-4-22(18)26-21/h1-6,8-9,11-12,14,21,25H,7,10,13,15H2
1069140	10988(DrugBank)	InChI=1S/C13H9BrClNO4S/c14-8-1-6-12(11(7-8)13(17)18)16-21(19,20)10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
10430360	5599(TTD)	InChI=1S/C22H24N6O/c1-2-9-28(10-3-1)11-12-29-18-6-4-5-16(13-18)21-19-14-17(22-23-15-24-27-22)7-8-20(19)25-26-21/h4-8,13-15H,1-3,9-12H2,(H,25,26)(H,23,24,27)
6719	79001(KEGG)	InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H
60169	1135(DrugBank)|1129(DrugBank)	InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2
452191	1723(TTD)	InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1
71470	2908(KEGG)	InChI=1S/C29H39FO7/c1-6-8-25(35)37-29(23(33)16-36-24(34)7-2)17(3)13-21-20-10-9-18-14-19(31)11-12-26(18,4)28(20,30)22(32)15-27(21,29)5/h11-12,14,17,20-22,32H,6-10,13,15-16H2,1-5H3/t17-,20-,21-,22-,26-,27-,28-,29-/m0/s1
5281064	153(KEGG)	InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
5289296	8566(DrugBank)	InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
23674541	495(KEGG)|496(KEGG)	InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m0./s1
443371	153(KEGG)	InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/t13-/m0/s1
4641	5742(KEGG)|30814(DrugBank)|5743(KEGG)	InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3
444617	1719(DrugBank)	InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
1110	8802(DrugBank)|6391(DrugBank)|55214(DrugBank)|5351(DrugBank)|9058(DrugBank)|6561(DrugBank)|6389(DrugBank)|64175(DrugBank)|5019(DrugBank)|64064(DrugBank)|1468(DrugBank)|8801(DrugBank)|55217(DrugBank)|8803(DrugBank)|10536(DrugBank)|64849(DrugBank)|8630(DrugBank)|444(DrugBank)|8424(DrugBank)|6392(DrugBank)|6390(DrugBank)|56670(DrugBank)|7915(DrugBank,TTD)|8974(DrugBank)|5033(DrugBank)|8985(DrugBank)	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
17749735	23621(DrugBank)	InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1
23724535	3065(TTD)	InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13?,14-,15+,17-/m0/s1
46936966	3956(DrugBank)|1463(DrugBank)	InChI=1S/C12H22O10S/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4+,5-,6+,7+,8-,9-,10+,11+,12-
46936369	23621(DrugBank)	InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28-,29+,30+,32-,33-/m0/s1
68540	6337(KEGG)|6340(KEGG)|6338(KEGG)	InChI=1S/C6H8ClN7O.ClH.2H2O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11;;;/h(H4,8,9,13)(H4,10,11,14,15);1H;2*1H2
14611919	760(DrugBank)	InChI=1S/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)
6082	147(DrugBank,KEGG,TTD)|148(DrugBank,KEGG)|146(DrugBank,KEGG)	InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3
5282375	6256(DrugBank)|5915(DrugBank,KEGG)|6258(DrugBank)|5914(DrugBank,KEGG)|6257(DrugBank)|5916(DrugBank,KEGG)	InChI=1S/C23H30O3/c1-8-26-23(24)14-17(3)11-9-10-16(2)12-13-21-18(4)15-22(25-7)20(6)19(21)5/h9-15H,8H2,1-7H3/b11-9+,13-12+,16-10+,17-14+
181458	2905(KEGG)|2903(KEGG)|2902(KEGG)|2904(KEGG)|2906(KEGG)	InChI=1S/C12H21N.ClH/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10;/h9H,3-8,13H2,1-2H3;1H
49	587(DrugBank)	InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
36708	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|153(KEGG)|6329(KEGG)	InChI=1S/C21H27NO3.ClH/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17;/h3-11,18,22-23H,2,12-16H2,1H3;1H
6228	1990(DrugBank)|5972(DrugBank)	InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
130881	185(KEGG,TTD)	InChI=1S/C29H30N6O6/c1-5-8-23-30-25(29(3,4)38)24(27(36)39-16-22-17(2)40-28(37)41-22)35(23)15-18-11-13-19(14-12-18)20-9-6-7-10-21(20)26-31-33-34-32-26/h6-7,9-14,38H,5,8,15-16H2,1-4H3,(H,31,32,33,34)
5284543	4988(KEGG)	InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
448269	4843(DrugBank)	InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1
9942725	9900(TTD)	InChI=1S/C10H14F2N2O2/c1-2-7(10(13)16)14-5-6(3-8(11)12)4-9(14)15/h3,6-7H,2,4-5H2,1H3,(H2,13,16)/t6-,7+/m1/s1
13373715	3320(DrugBank)	InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
16132441	2147(KEGG,TTD)	InChI=1S/C287H446N80O111S6/c1-24-132(17)225(359-272(462)187(122-483)350-242(432)147(41-30-33-81-289)322-258(448)170(95-197(297)384)317-206(393)108-303-233(423)148(54-67-192(292)379)313-202(389)107-310-240(430)183(118-479)355-278(468)223(130(13)14)357-265(455)174(99-201(301)388)342-266(456)180(115-369)319-208(395)110-304-235(425)150(60-73-212(400)401)323-269(459)184(119-480)352-254(444)165(90-129(11)12)335-270(460)185(120-481)353-253(443)164(89-128(9)10)334-260(450)172(97-199(299)386)340-244(434)151(55-68-193(293)380)315-204(391)106-309-239(429)179(114-368)348-249(439)158(65-78-217(410)411)330-281(471)229(136(21)374)363-273(463)188(123-484)354-263(453)178(103-222(420)421)347-283(473)230(137(22)375)362-264(454)168(93-141-48-52-144(378)53-49-141)346-282(472)228(135(20)373)361-232(422)145(291)86-125(3)4)280(470)345-162(87-126(5)6)236(426)306-111-209(396)320-181(116-370)267(457)344-176(101-220(416)417)238(428)307-105-203(390)316-152(61-74-213(402)403)243(433)321-146(40-29-32-80-288)241(431)339-171(96-198(298)385)259(449)326-153(56-69-194(294)381)250(440)351-186(121-482)271(461)358-224(131(15)16)279(469)364-227(134(19)372)277(467)311-112-205(392)314-149(59-72-211(398)399)234(424)305-113-210(397)356-231(138(23)376)286(476)367-85-37-45-191(367)276(466)331-160(42-31-34-82-290)284(474)365-83-35-43-189(365)274(464)328-154(57-70-195(295)382)248(438)349-182(117-371)268(458)338-169(94-142-104-302-124-312-142)257(447)341-173(98-200(300)387)261(451)343-175(100-219(414)415)237(427)308-109-207(394)318-177(102-221(418)419)262(452)337-166(91-139-38-27-26-28-39-139)255(445)327-155(62-75-214(404)405)245(435)325-159(66-79-218(412)413)251(441)360-226(133(18)25-2)285(475)366-84-36-44-190(366)275(465)329-157(64-77-216(408)409)246(436)324-156(63-76-215(406)407)247(437)336-167(92-140-46-50-143(377)51-47-140)256(446)333-163(88-127(7)8)252(442)332-161(287(477)478)58-71-196(296)383/h26-28,38-39,46-53,104,124-138,145-191,223-231,368-378,479-484H,24-25,29-37,40-45,54-103,105-123,288-291H2,1-23H3,(H2,292,379)(H2,293,380)(H2,294,381)(H2,295,382)(H2,296,383)(H2,297,384)(H2,298,385)(H2,299,386)(H2,300,387)(H2,301,388)(H,302,312)(H,303,423)(H,304,425)(H,305,424)(H,306,426)(H,307,428)(H,308,427)(H,309,429)(H,310,430)(H,311,467)(H,313,389)(H,314,392)(H,315,391)(H,316,390)(H,317,393)(H,318,394)(H,319,395)(H,320,396)(H,321,433)(H,322,448)(H,323,459)(H,324,436)(H,325,435)(H,326,449)(H,327,445)(H,328,464)(H,329,465)(H,330,471)(H,331,466)(H,332,442)(H,333,446)(H,334,450)(H,335,460)(H,336,437)(H,337,452)(H,338,458)(H,339,431)(H,340,434)(H,341,447)(H,342,456)(H,343,451)(H,344,457)(H,345,470)(H,346,472)(H,347,473)(H,348,439)(H,349,438)(H,350,432)(H,351,440)(H,352,444)(H,353,443)(H,354,453)(H,355,468)(H,356,397)(H,357,455)(H,358,461)(H,359,462)(H,360,441)(H,361,422)(H,362,454)(H,363,463)(H,364,469)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,420,421)(H,477,478)/t132-,133-,134+,135+,136+,137+,138+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,223-,224-,225-,226-,227-,228-,229-,230-,231-/m0/s1
9820748	4313(TTD)	
11330350	54541(TTD)	InChI=1S/C18H18N2O4.C8H12N4O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23;9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h4-9,24H,1-3,10-11H2,(H,19,21);3-6,13-14H,1-2H2,(H2,9,11,15)/t;4-,5+,6+/m.0/s1
23581846	2629(TTD)	InChI=1S/C6H13NO3.C4H6O6/c8-3-4-1-7-2-5(9)6(4)10;5-1(3(7)8)2(6)4(9)10/h4-10H,1-3H2;1-2,5-6H,(H,7,8)(H,9,10)/t4-,5-,6-;1-,2-/m11/s1
3083445	2159(TTD)	InChI=1S/C38H64O49S7/c1-64-15-12(9-72-88(43,44)45)76-35(27(68-5)18(15)65-2)80-21-19(66-3)28(69-6)37(82-25(21)32(39)40)79-17-14(11-74-90(49,50)51)77-38(31(87-94(61,62)63)24(17)85-92(55,56)57)81-22-20(67-4)29(70-7)36(83-26(22)33(41)42)78-16-13(10-73-89(46,47)48)75-34(71-8)30(86-93(58,59)60)23(16)84-91(52,53)54/h12-31,34-38H,9-11H2,1-8H3,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)/t12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,34+,35-,36-,37-,38-/m1/s1
71640	3269(KEGG)	InChI=1S/C19H23NO.C7H7ClN4O2/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h2-11,18-19H,12-15H2,1H3;1-2H3,(H,9,10)
46908927	5979(TTD)|2322(TTD)|25(KEGG,TTD)|3815(TTD)|1445(KEGG)	InChI=1S/C29H27F3N6O.ClH/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1H
11450633	1803(TTD)	InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
5287779	25797(DrugBank)	InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1
65028	1066(DrugBank)|4758(DrugBank)|4759(DrugBank)	InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
11304412	1017(DrugBank)	InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3
5326637	1457(DrugBank)	InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H
185460	3269(KEGG)	InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)
46937162	25(DrugBank)	InChI=1S/C21H22N6O/c1-4-27-19(7-8-25-27)17-12-24-20-15(17)10-14(11-23-20)13-5-6-18(22)16(9-13)21(28)26(2)3/h5-12,25H,4,22H2,1-3H3/b19-17-
16157882	2740(KEGG,TTD)	InChI=1S/C184H282N50O60S/c1-16-94(10)147(178(289)213-114(52-58-144(257)258)163(274)218-121(73-101-77-195-105-39-24-23-38-103(101)105)168(279)215-116(68-90(2)3)165(276)205-107(41-26-28-61-186)158(269)219-122(75-134(189)243)154(265)198-79-135(244)196-83-139(248)231-63-30-43-129(231)175(286)225-127(87-238)174(285)223-125(85-236)155(266)200-80-136(245)202-96(12)181(292)233-65-32-45-131(233)183(294)234-66-33-46-132(234)182(293)232-64-31-44-130(232)176(287)222-124(84-235)150(190)261)229-170(281)119(71-99-34-19-17-20-35-99)217-166(277)117(69-91(4)5)214-159(270)108(42-29-62-194-184(191)192)212-177(288)146(93(8)9)228-151(262)95(11)203-156(267)111(49-55-141(251)252)208-161(272)112(50-56-142(253)254)209-162(273)113(51-57-143(255)256)210-164(275)115(59-67-295-15)211-160(271)110(47-53-133(188)242)207-157(268)106(40-25-27-60-185)206-172(283)126(86-237)224-167(278)118(70-92(6)7)216-169(280)123(76-145(259)260)220-173(284)128(88-239)226-180(291)149(98(14)241)230-171(282)120(72-100-36-21-18-22-37-100)221-179(290)148(97(13)240)227-138(247)82-199-153(264)109(48-54-140(249)250)204-137(246)81-197-152(263)104(187)74-102-78-193-89-201-102/h17-24,34-39,77-78,89-98,104,106-132,146-149,195,235-241H,16,25-33,40-76,79-88,185-187H2,1-15H3,(H2,188,242)(H2,189,243)(H2,190,261)(H,193,201)(H,196,244)(H,197,263)(H,198,265)(H,199,264)(H,200,266)(H,202,245)(H,203,267)(H,204,246)(H,205,276)(H,206,283)(H,207,268)(H,208,272)(H,209,273)(H,210,275)(H,211,271)(H,212,288)(H,213,289)(H,214,270)(H,215,279)(H,216,280)(H,217,277)(H,218,274)(H,219,269)(H,220,284)(H,221,290)(H,222,287)(H,223,285)(H,224,278)(H,225,286)(H,226,291)(H,227,247)(H,228,262)(H,229,281)(H,230,282)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H4,191,192,194)/t94-,95-,96-,97+,98+,104-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,146-,147-,148-,149-/m0/s1
5288257	2147(DrugBank)	InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1
9811611	3791(TTD)	InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)
5281077	2561(TTD)|2554(TTD)	InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+
16058637	5599(DrugBank)	InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22)
448751	5645(DrugBank)|5644(DrugBank)	InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2/p+1
441338	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/2C19H21N3O.C4H6O6/c2*1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h2*5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
23673593	2556(KEGG)|2558(KEGG)|6558(KEGG)|2554(KEGG)|2559(KEGG)|6557(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/C12H11ClN2O5S.Na/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;/h1-5,15H,6H2,(H,16,17)(H2,14,18,19);/q;+1/p-1
449003	2645(DrugBank)	InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)
46937053	5170(DrugBank)	InChI=1S/C15H14N4O2/c1-8(11-3-2-6-17-11)13-10-7-9(18-15(16)21)4-5-12(10)19-14(13)20/h2-8,17H,1H3,(H3,16,18,21)/t8-/m0/s1
152951	2147(DrugBank)	InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15-,17+,18-/m1/s1
2449	6915(KEGG,TTD)	InChI=1S/C22H26O4/c1-14-15(2)22(26)20(16(3)21(14)25)18(17-10-6-4-7-11-17)12-8-5-9-13-19(23)24/h4,6-7,10-11,18H,5,8-9,12-13H2,1-3H3,(H,23,24)
439750	1329(DrugBank)|4513(DrugBank)|795(DrugBank)|4535(DrugBank)|1346(DrugBank)|1327(DrugBank)|567(DrugBank)|1339(DrugBank)|1345(DrugBank)|5875(DrugBank)|4512(DrugBank)|1349(DrugBank)|5876(DrugBank)|8192(DrugBank)|462(DrugBank)|6035(DrugBank)|1350(DrugBank)|4514(DrugBank)|6285(DrugBank)|7316(DrugBank)|1351(DrugBank)|9377(DrugBank)|1340(DrugBank)	InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
5284566	170572(KEGG)|9177(KEGG)|200909(KEGG)|285242(KEGG)|3359(KEGG,TTD)	InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12?,13-,14+
171833	1666(DrugBank)	InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
4107	759(DrugBank)	InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)
6918877	3065(TTD)	InChI=1S/C24H28N4O2/c29-24(26-30)13-10-20-8-11-22-21(18-20)25-23(12-9-19-6-2-1-3-7-19)28(22)17-16-27-14-4-5-15-27/h1-3,6-8,10-11,13,18,30H,4-5,9,12,14-17H2,(H,26,29)/b13-10+
46936576	6714(DrugBank)	InChI=1S/C33H33N3O6/c1-22(38)34-30(18-24-12-15-27(19-31(39)40)28(17-24)21-37)32(41)35-29-9-5-6-16-36(33(29)42)20-23-10-13-26(14-11-23)25-7-3-2-4-8-25/h2-4,7-8,10-15,17-18,21,29H,5-6,9,16,19-20H2,1H3,(H,34,38)(H,35,41)(H,39,40)/b30-18-/t29-/m1/s1
4168	1128(DrugBank)|170572(KEGG)|1813(DrugBank,KEGG,TTD)|3360(DrugBank,KEGG)|9177(KEGG)|200909(KEGG)|285242(KEGG)|3359(DrugBank,KEGG)	InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)
9577091	351(DrugBank)	InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m1/s1
3220	1457(DrugBank)	InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
3744	30814(DrugBank)	InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)
46936405	4124(DrugBank)	InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/p-3/t5-,6+,7-,8+,9-/m1/s1
22690393	4048(DrugBank)	InChI=1S/C15H16N2O2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11,16H2,(H,17,18)
1893730	5294(TTD)	InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
104769	153(KEGG)	InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H
2811	2561(DrugBank,KEGG)|200959(DrugBank)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|55879(KEGG)|2569(DrugBank)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2558(DrugBank,KEGG)|2567(DrugBank,KEGG)|2564(DrugBank,KEGG)|2554(DrugBank,KEGG)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(KEGG)	InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3
185915	5300(DrugBank)|8565(DrugBank)|2147(DrugBank)	InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
127894	2897(TTD)	InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1
16758228	5328(DrugBank)	InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)
9865515	3065(TTD)	InChI=1S/C23H20N6O/c24-19-5-1-2-6-21(19)28-22(30)17-9-7-16(8-10-17)14-27-23-26-13-11-20(29-23)18-4-3-12-25-15-18/h1-13,15H,14,24H2,(H,28,30)(H,26,27,29)
11712628	3683(DrugBank)	InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
4194514	2224(KEGG)	InChI=1S/C7H11NO7P2.Na/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);/q;+1/p-1
177120	5723(DrugBank)	InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
67361	5019(DrugBank)	InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1
25033539	2475(TTD)|5294(TTD)	InChI=1S/C22H27N5O4/c1-13-17-11-18(14-3-8-19(30-2)24-12-14)21(29)27(20(17)26-22(23)25-13)15-4-6-16(7-5-15)31-10-9-28/h3,8,11-12,15-16,28H,4-7,9-10H2,1-2H3,(H2,23,25,26)
24894130	6790(DrugBank)	InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,23-24H,5-8H2,1-4H3
46937018	5501(DrugBank)	InChI=1S/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/t23-,24+,25+,26+,28+,29-,30+,31+,33+,34-/m1/s1
56959087	4988(TTD)	InChI=1S/C34H53NO11/c1-3-9-35-10-8-33-30-26-4-5-27(36)31(30)46-32(33)28(6-7-34(33,37)29(35)25-26)45-24-23-44-22-21-43-20-19-42-18-17-41-16-15-40-14-13-39-12-11-38-2/h3-5,28-29,32,36-37H,1,6-25H2,2H3/t28-,29+,32-,33-,34+/m0/s1
46936802	5837(DrugBank)	InChI=1S/C10H15N3O8/c1-3(15)12-13-8(19)10(11-9(13)20)7(18)6(17)5(16)4(2-14)21-10/h4-7,14,16-18H,2H2,1H3,(H,11,20)(H,12,15)/t4-,5-,6+,7-,10-/m1/s1
46936506	4153(DrugBank)	InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m0/s1
637517	5375(DrugBank)|51228(DrugBank)	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
5282226	5737(DrugBank,KEGG,TTD)	InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1
94280	43(KEGG)	InChI=1S/C20H26N2/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20/h5-8,10-13H,9,14-15H2,1-4H3
23627203	6868(DrugBank)	InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
46936439	2934(DrugBank)|58(DrugBank)	InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3-,7-5-,16-11-/t15-,17-,18-,19+,22-/m1/s1
46936895	375(DrugBank)	InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5+,6-,9+/m0/s1
71424	6532(KEGG)|6530(KEGG)	InChI=1S/C13H19NO3.ClH/c1-2-15-12-5-3-4-6-13(12)17-10-11-9-14-7-8-16-11;/h3-6,11,14H,2,7-10H2,1H3;1H
9874175	1128(TTD)|154(TTD)	InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
5287955	7846(DrugBank)|84790(DrugBank)|10376(DrugBank)|81551(DrugBank)|347733(DrugBank)	InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1
219121	2908(KEGG)	InChI=1S/C25H34O8.H2O/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);1H2/t16-,17-,18-,22+,23-,24-,25-;/m0./s1
6398520	8722(DrugBank)	InChI=1S/C18H29N5O4/c1-12(13(2)24)22-16(25)15(9-6-10-21-17(19)20)23-18(26)27-11-14-7-4-3-5-8-14/h3-5,7-8,12,15,17,21H,6,9-11,19-20H2,1-2H3,(H,22,25)(H,23,26)/t12-,15-/m0/s1
12773795	1595(DrugBank)	InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1
9906770	1815(TTD)	InChI=1S/C20H24ClN3O/c21-16-3-1-4-17(15-16)23-12-9-22(10-13-23)11-14-24-8-7-18-19(24)5-2-6-20(18)25/h1,3-4,7-8,15H,2,5-6,9-14H2
9847838	6868(TTD)	InChI=1S/C27H32N4O4/c1-17(2)14-24(25(32)30-34)31-13-12-27(28,26(31)33)20-8-10-21(11-9-20)35-16-19-15-18(3)29-23-7-5-4-6-22(19)23/h4-11,15,17,24,34H,12-14,16,28H2,1-3H3,(H,30,32)/t24-,27-/m1/s1
23724908	2908(KEGG)	InChI=1S/C26H33FO7/c1-13(28)32-12-20(31)26-21(33-23(2,3)34-26)10-16-15-9-18(27)17-8-14(29)6-7-24(17,4)22(15)19(30)11-25(16,26)5/h6-8,15-16,18-19,21-22,30H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,22+,24-,25-,26+/m0/s1
447629	8467(DrugBank)	InChI=1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6+/m0/s1
5288581	834(DrugBank)	InChI=1S/C24H25N3O6S/c28-14-16(13-21(30)31)26-23(32)17(20-8-4-12-34-20)6-1-2-11-25-24(33)18-10-9-15-5-3-7-19(29)22(15)27-18/h3-5,7-10,12,14,16-17,29H,1-2,6,11,13H2,(H,25,33)(H,26,32)(H,30,31)/t16-,17-/m0/s1
179340	4986(DrugBank,TTD)	InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1
1628	5770(DrugBank)	InChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)
26757	4129(KEGG,TTD)	InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
6011	367(TTD)	InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1
3219	3269(DrugBank,KEGG,TTD)	InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
3911	2798(KEGG)	InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)
3671	5142(DrugBank,KEGG)|3553(TTD)|5143(DrugBank,KEGG)|5139(DrugBank,KEGG)|5144(DrugBank,KEGG)|5141(DrugBank,KEGG)|10800(KEGG)|5739(KEGG)|5140(KEGG)|3569(TTD)	InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
56649450	5286(TTD)|5294(TTD)	InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
10937300	5732(TTD)	InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8-/t15?,17-,18+,19-,20+,21+/m0/s1
237	5321(DrugBank)|8398(DrugBank)|5319(TTD)|5334(DrugBank)	InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
6473	2898(DrugBank)|2891(DrugBank)|2556(DrugBank)|89832(DrugBank)|2558(DrugBank)|1139(DrugBank)|2554(DrugBank,TTD)|2559(DrugBank)|1137(DrugBank)|2555(DrugBank)|2557(DrugBank)	InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)
163701	6532(KEGG)|6530(KEGG)	InChI=1S/C15H22N2O.ClH/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12;/h5-9,13H,3-4,10-11,16H2,1-2H3;1H/t13-,15+;/m1./s1
448841	5328(DrugBank)	InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1
3047758	6833(DrugBank)|5468(DrugBank)	InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)
66064	1813(KEGG)	InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H
961704	9397(DrugBank)	InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1
2519	5153(DrugBank,KEGG)|6261(DrugBank)|5137(DrugBank,KEGG)|5142(DrugBank,KEGG)|136(KEGG)|3709(DrugBank)|5143(DrugBank,KEGG)|5139(DrugBank,KEGG)|5146(DrugBank)|5136(DrugBank,KEGG)|134(DrugBank,KEGG,TTD)|5145(DrugBank)|10846(DrugBank,KEGG)|5290(DrugBank)|135(DrugBank,KEGG,TTD)|5293(DrugBank)|5144(DrugBank,KEGG)|5141(DrugBank,KEGG)|5591(DrugBank)|8654(DrugBank)|5151(DrugBank,KEGG)|3710(DrugBank)|27115(DrugBank,KEGG)|5138(DrugBank,KEGG)|5140(DrugBank,KEGG)|5291(DrugBank)|50940(DrugBank,KEGG)|8622(DrugBank,KEGG)|3708(DrugBank)|5150(DrugBank,KEGG)|472(DrugBank)|5158(DrugBank)|5152(DrugBank)	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
44150852	4314(TTD)	InChI=1S/C23H25N3O7S/c1-32-19-8-4-17(5-9-19)22(27)24-18-6-10-20(11-7-18)34(30,31)25-21(23(28)29)3-2-12-26-13-15-33-16-14-26/h4-11,21,25H,12-16H2,1H3,(H,24,27)(H,28,29)
9815560	5340(TTD)	InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)
158781	185(TTD)	InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)
448524	5646(DrugBank)	InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1
46936281	5265(DrugBank)	InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12+,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1
4756	6323(DrugBank)	InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)
449159	2936(DrugBank)	InChI=1S/C16H14O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-4,7-8,11,17-18H,5-6H2,(H,19,20)
2405	154(DrugBank)|153(DrugBank,KEGG,TTD)	InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3
68861	5241(KEGG)	InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1
15942651	4316(DrugBank)	InChI=1S/C18H20N2O7S/c1-26-12-3-5-13(6-4-12)28(24,25)20-8-7-11-9-15(21)16(27-2)10-14(11)17(20)18(22)19-23/h3-6,9-10,17,21,23H,7-8H2,1-2H3,(H,19,22)/t17-/m1/s1
6857699	10499(DrugBank)|2099(DrugBank)	InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1
21700	2908(KEGG)	InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
5289348	1508(DrugBank)	InChI=1S/C11H15NO2/c1-9(13)11(12)8-14-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1
6166	4306(KEGG)	InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
46936661	4245(DrugBank)|6675(DrugBank)|2582(DrugBank)|2135(DrugBank)	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14+,15+,16-/m0/s1
446414	2280(DrugBank)	InChI=1S/C35H42F2N2O6/c1-42-30-22-27(23-31(43-2)32(30)44-3)35(36,37)34(41)39-21-8-7-19-29(39)33(40)45-28(17-9-14-25-12-5-4-6-13-25)18-10-15-26-16-11-20-38-24-26/h4-6,11-13,16,20,22-24,28-29H,7-10,14-15,17-19,21H2,1-3H3/t28-,29-/m0/s1
2581	5742(DrugBank)|5743(DrugBank,TTD)	InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)
449633	4846(DrugBank)	InChI=1S/C3H8N2Se/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
4760	79001(DrugBank,KEGG,TTD)	InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H
71351	1490(TTD)	InChI=1S/C24H25FN4O2/c1-15-4-3-10-29-23(15)26-16(2)19(24(29)30)9-13-28-11-7-17(8-12-28)22-20-6-5-18(25)14-21(20)31-27-22/h3-6,10,14,17H,7-9,11-13H2,1-2H3
6917715	5241(KEGG,TTD)	InChI=1S/C22H28O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,17-20,24H,3-4,6-11,13H2,1H3/t17-,18-,19-,20+,21-,22-/m0/s1
346926	4048(DrugBank)	InChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)
5018304	5742(KEGG)|5743(KEGG)	InChI=1S/C14H11Cl2NO2.Na/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h1-7,17H,8H2,(H,18,19);/q;+1/p-1
5289179	1017(DrugBank)	InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
444031	1128(DrugBank)|1131(DrugBank,KEGG,TTD)|1132(DrugBank)|1133(DrugBank)|1129(DrugBank)	InChI=1S/C28H30N2O2/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26/h1-12,19,25H,13-18,20H2,(H2,29,31)/t25-/m1/s1
46936360	6352(DrugBank)	InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8-,9+,11+,12+/m1/s1
5388961	1636(KEGG)	InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,16-,17-;/m0./s1
5917	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
9571004	3753(DrugBank)|3741(TTD)|3784(DrugBank)|3757(DrugBank)	InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/b25-16+
56843747	5580(TTD)	InChI=1S/C120H199N45O34S2/c1-61(2)48-80(96(179)145-55-92(174)148-86(56-166)110(193)163-85(114(198)199)49-62(3)4)159-106(189)78(37-39-93(175)176)156-107(190)83(52-65-30-34-67(170)35-31-65)161-112(195)88(58-168)165-109(192)84(53-90(126)172)162-108(191)82(50-63-18-6-5-7-19-63)160-111(194)87(57-167)164-95(178)69(124)60-201-200-59-68(123)94(177)158-81(51-64-28-32-66(169)33-29-64)97(180)146-54-91(173)147-70(22-12-42-139-115(127)128)98(181)149-71(20-8-10-40-121)99(182)150-72(21-9-11-41-122)100(183)151-73(23-13-43-140-116(129)130)101(184)152-75(25-15-45-142-118(133)134)103(186)155-77(36-38-89(125)171)105(188)154-74(24-14-44-141-117(131)132)102(185)153-76(26-16-46-143-119(135)136)104(187)157-79(113(196)197)27-17-47-144-120(137)138/h5-7,18-19,28-35,61-62,68-88,166-170H,8-17,20-27,36-60,121-124H2,1-4H3,(H2,125,171)(H2,126,172)(H,145,179)(H,146,180)(H,147,173)(H,148,174)(H,149,181)(H,150,182)(H,151,183)(H,152,184)(H,153,185)(H,154,188)(H,155,186)(H,156,190)(H,157,187)(H,158,177)(H,159,189)(H,160,194)(H,161,195)(H,162,191)(H,163,193)(H,164,178)(H,165,192)(H,175,176)(H,196,197)(H,198,199)(H4,127,128,139)(H4,129,130,140)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1
5426	5004(DrugBank)|5005(DrugBank)|4790(DrugBank)|7124(DrugBank,TTD)|51185(DrugBank)|5743(DrugBank)|2263(DrugBank)	InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
12148754	5836(DrugBank)	InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
3037705	367(KEGG)	InChI=1S/C20H30O2/c1-12-10-14(21)11-13-4-5-15-16-6-7-18(22)19(16,2)9-8-17(15)20(12,13)3/h10,13,15-18,22H,4-9,11H2,1-3H3/t13-,15-,16-,17-,18-,19-,20-/m0/s1
1103	54498(DrugBank)|6611(DrugBank)|4953(DrugBank)	InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2
149096	7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
3148	170572(KEGG)|9177(KEGG)|200909(KEGG)|285242(KEGG)|3359(KEGG)	InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2
2244	5563(DrugBank)|5564(DrugBank)|5565(DrugBank)|5562(DrugBank)|7157(DrugBank)|1645(DrugBank)|4790(DrugBank)|3551(DrugBank)|5742(DrugBank,KEGG)|4791(DrugBank)|3309(DrugBank)|5571(DrugBank)|1909(DrugBank)|53632(DrugBank)|5743(DrugBank,KEGG)|51422(DrugBank)|4792(DrugBank)|6197(DrugBank)	InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
11256560	7442(TTD)	InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1
9852573	3320(TTD)	InChI=1S/C32H48N4O8.ClH/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8;/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40);1H/b11-9-,19-10+,21-16+;/t18-,20+,25+,26+,28-,30+;/m1./s1
114999	1241(TTD)	InChI=1S/C28H36O7/c1-5-8-21-23(13-10-19-11-14-25(28(30)31)35-26(19)21)33-16-7-17-34-24-15-12-20(18(3)29)27(32-4)22(24)9-6-2/h10,12-13,15,25H,5-9,11,14,16-17H2,1-4H3,(H,30,31)
447145	122622(DrugBank)	InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1
444612	760(DrugBank)	InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1
46936983	26330(DrugBank)	InChI=1S/C29H32N6O6/c1-39-18-10-17(11-19(12-18)40-2)28(38)34-23-25(37)22(13-36)41-29(23)35-15-32-24-26(30-14-31-27(24)35)33-21-9-5-7-16-6-3-4-8-20(16)21/h3-4,6,8,10-12,14-15,21-23,25,29,36-37H,5,7,9,13H2,1-2H3,(H,34,38)(H,30,31,33)/t21-,22+,23-,25+,29-/m1/s1
62436	116443(DrugBank)|1813(DrugBank)	InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2
44219	5742(KEGG)|5743(KEGG)	InChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)
25195495	3061(TTD)	InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
4327	25(DrugBank)	InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)
208951	3350(DrugBank,TTD)|1813(DrugBank,TTD)	InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)
9294	147(KEGG)|151(KEGG)|148(DrugBank,KEGG)|150(KEGG)|152(KEGG)|155(KEGG)|154(KEGG)|146(KEGG)|153(KEGG)|6571(DrugBank)|43(DrugBank)|6530(DrugBank)	InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10-/m0/s1
10016910	1111(TTD)|11200(TTD)	InChI=1S/C14H17N5O2/c15-6-3-9-21-12-5-2-1-4-11(12)18-14(20)19-13-10-16-7-8-17-13/h1-2,4-5,7-8,10H,3,6,9,15H2,(H2,17,18,19,20)
441275	4988(KEGG)	InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/t18-,22-/m0/s1
46936882	5837(DrugBank)|883(DrugBank)|189(DrugBank)|4953(DrugBank)	InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6,12,16,18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m1/s1
156419	846(DrugBank,KEGG,TTD)	InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1
5111	4322(DrugBank)	InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)19(13-18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
31378	2908(DrugBank,KEGG)|367(DrugBank)|4306(DrugBank,TTD)	InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
6918197	2618(KEGG)|7298(KEGG)	InChI=1S/C20H21N5O6.2Na/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;/q;2*+1/p-2/t13-;;/m0../s1
5289310	4129(DrugBank)	InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m0/s1
56603671	4923(TTD)	InChI=1S/C89H144N20O34/c1-41(2)29-57(89(140)141)106-86(137)69(42(3)4)94-34-49(30-46-16-18-50(115)19-17-46)98-85(136)60-15-12-28-109(60)88(139)55(14-9-11-27-91)104-79(130)51(13-8-10-26-90)103-87(138)70(44(6)142-61-31-48(38-111)73(125)76(71(61)97-45(7)114)143-62-32-47(37-110)72(124)75(127)74(62)126)108-77(128)43(5)96-82(133)56(33-63(92)116)105-83(134)58(39-112)100-66(119)36-93-65(118)35-95-78(129)52(21-24-67(120)121)101-81(132)54(22-25-68(122)123)102-84(135)59(40-113)107-80(131)53-20-23-64(117)99-53/h16-19,41-44,47-49,51-62,69-76,94,110-113,115,124-127H,8-15,20-40,90-91H2,1-7H3,(H2,92,116)(H,93,118)(H,95,129)(H,96,133)(H,97,114)(H,98,136)(H,99,117)(H,100,119)(H,101,132)(H,102,135)(H,103,138)(H,104,130)(H,105,134)(H,106,137)(H,107,131)(H,108,128)(H,120,121)(H,122,123)(H,140,141)/t43-,44-,47-,48?,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61?,62+,69-,70+,71?,72+,73?,74+,75+,76?/m0/s1
74835	1813(KEGG)	InChI=1S/C21H26ClN3OS.2ClH/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;;/h1-2,4-7,16,26H,3,8-15H2;2*1H
60490	240(DrugBank,TTD)	InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
9952008	1017(DrugBank)	InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)
443937	1131(KEGG)	InChI=1S/C23H26N2O2.C4H6O4/c26-23(27-21-16-24-13-10-18(21)11-14-24)25-15-12-17-6-4-5-9-20(17)22(25)19-7-2-1-3-8-19;5-3(6)1-2-4(7)8/h1-9,18,21-22H,10-16H2;1-2H2,(H,5,6)(H,7,8)/t21?,22-;/m0./s1
4167	1128(DrugBank,KEGG)|1131(DrugBank,KEGG)|1132(DrugBank,KEGG)|1133(DrugBank,KEGG,TTD)|1129(DrugBank,KEGG)	InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
439530	6122(DrugBank)|6138(DrugBank)|23521(DrugBank)|6147(DrugBank)|6135(DrugBank)|51187(DrugBank)|9349(DrugBank)|6143(DrugBank)|140801(DrugBank)|51121(DrugBank)|4809(DrugBank)|6132(DrugBank)|6167(DrugBank)	InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1
19063	4129(KEGG)|4128(KEGG)	InChI=1S/C11H15ClN2O2/c1-8(2)13-14-11(15)7-16-10-5-3-9(12)4-6-10/h3-6,8,13H,7H2,1-2H3,(H,14,15)
24978486	28960(DrugBank)	InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
2726	3358(DrugBank,KEGG)|1128(DrugBank,KEGG)|808(DrugBank)|5004(DrugBank)|59340(DrugBank)|1815(DrugBank)|805(DrugBank)|147(DrugBank)|3350(DrugBank)|1816(DrugBank)|5005(DrugBank)|3362(DrugBank)|1814(DrugBank)|151(DrugBank,KEGG)|148(DrugBank)|1131(DrugBank,KEGG)|150(DrugBank,KEGG)|152(DrugBank,KEGG)|1813(DrugBank,KEGG,TTD)|6609(DrugBank)|801(DrugBank)|1132(KEGG)|3757(DrugBank)|3363(DrugBank)|146(DrugBank)|1133(KEGG)|3357(DrugBank,KEGG)|1129(KEGG)|3356(DrugBank,KEGG)|1812(DrugBank)|3269(DrugBank,KEGG)	InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
71764	147(KEGG)|148(KEGG,TTD)|146(KEGG)	InChI=1S/C19H27N5O4.ClH/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19;/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23);1H
3492020	4128(DrugBank)	InChI=1S/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3
8612	6323(KEGG)|6331(KEGG)|6334(KEGG)|116443(DrugBank)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6531(DrugBank)|6336(DrugBank,KEGG)|476(TTD)|57053(DrugBank)|3359(DrugBank)|6329(KEGG)	InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3
6603878	140(TTD)	InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14+,18+/m0/s1
4041	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
16490	2908(KEGG)	InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
6918223	7155(TTD)|7153(TTD)	InChI=1S/C11H16N4O4.ClH/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14;/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19);1H/t7-;/m0./s1
983	10914(DrugBank)	InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)
46209133	1803(TTD)	InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
4257	1813(KEGG)|3356(KEGG)	InChI=1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)
446124	383(DrugBank)	InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-8-5(7)9-12/h3,12H,1-2,6H2,(H,10,11)(H3,7,8,9)/t3-/m0/s1
64765	6531(KEGG)|6532(KEGG)|6530(KEGG)	InChI=1S/C17H26ClN.ClH.H2O/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14;;/h6-9,13,16H,5,10-12H2,1-4H3;1H;1H2
178051	5644(DrugBank)	InChI=1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1
3689	147(KEGG)|148(KEGG)|2904(KEGG)|146(KEGG)	InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3
25263414	1723(DrugBank)	InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
5858	367(KEGG)	InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h12,15-18,22H,3-11H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1
30323	7155(DrugBank,KEGG)|7153(DrugBank,KEGG)	InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
53340666	10013(TTD)	InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)
5391	2561(DrugBank,KEGG)|200959(DrugBank)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|55879(DrugBank,KEGG)|2569(DrugBank)|2568(DrugBank,KEGG)|706(DrugBank)|2556(DrugBank,KEGG)|2558(DrugBank,KEGG)|2567(DrugBank,KEGG)|2564(DrugBank,KEGG)|2554(DrugBank,KEGG)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)	InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
55489	5228(TTD)	InChI=1S/C12H11NO3/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h5-7H,1-4H2
23724787	3156(KEGG)	InChI=1S/C24H26FNO4.Na/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30;/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30);/q;+1/p-1/b12-11+;/t18-,19+;/m1./s1
148202	7150(DrugBank)	InChI=1S/C25H28N2O4Si/c1-5-25(30)19-12-21-22-17(13-27(21)23(28)18(19)14-31-24(25)29)15(10-11-32(2,3)4)16-8-6-7-9-20(16)26-22/h6-9,12,30H,5,10-11,13-14H2,1-4H3/t25-/m0/s1
1746	5644(DrugBank)|5328(DrugBank)|2147(DrugBank)	InChI=1S/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1
55190	241(TTD)|3350(KEGG)	InChI=1S/C19H29N5O2.ClH/c1-19(2)14-16(25)24(17(26)15-19)9-4-3-8-22-10-12-23(13-11-22)18-20-6-5-7-21-18;/h5-7H,3-4,8-15H2,1-2H3;1H
24812719	3791(DrugBank)	InChI=1S/C21H15F3N4O/c1-12-7-8-28(16-4-2-3-15(10-16)21(22,23)24)19(29)18(12)13-5-6-17-14(9-13)11-26-20(25)27-17/h2-11H,1H3,(H2,25,26,27)
4300	5328(DrugBank)	InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)
3356	6323(KEGG)|6331(DrugBank,KEGG,TTD)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|90134(KEGG)|3752(KEGG)|3757(KEGG)|81033(KEGG)|6329(DrugBank,KEGG)	InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)
441233	4129(DrugBank,KEGG,TTD)|4128(DrugBank,KEGG,TTD)	InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8?,9-/m1/s1
5359268	7018(DrugBank)|476(DrugBank,TTD)	InChI=1S/Al
4004	590(DrugBank)|43(TTD)	InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
4890	2561(DrugBank,KEGG)|200959(DrugBank)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|55879(DrugBank,KEGG)|2569(DrugBank)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2558(DrugBank,KEGG)|2567(DrugBank,KEGG)|2564(DrugBank,KEGG)|2554(DrugBank,KEGG,TTD)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)	InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2
447029	4842(DrugBank)	InChI=1S/C4H11N3O/c1-3(2)6-4(5)7-8/h3,8H,1-2H3,(H3,5,6,7)
444008	2100(KEGG)|2099(KEGG)	InChI=1S/C21H28O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,17-19,23H,5-12H2,2-3H3/t13-,17-,18+,19-,20+,21+/m1/s1
115348	4835(DrugBank)	InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
46937092	5594(DrugBank)	InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15+,18-/m1/s1
39324	153(KEGG)	InChI=1S/C20H27NO4.ClH/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3;/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3;1H
461278	56953(DrugBank)	InChI=1S/C10H13N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h2-4,7-8H,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
10461195	1636(TTD)	InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30-,39?/m1/s1
4201	3758(DrugBank)|3766(TTD)|6833(KEGG)|5742(DrugBank)|3767(KEGG)	InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2
439174	4669(TTD)	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1
24941258	4843(DrugBank)	InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1
5639	147(KEGG)|148(KEGG)|7124(TTD)|146(KEGG)	InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
5832	5241(KEGG)	InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
23678981	1719(KEGG)|200895(KEGG)	InChI=1S/C20H22N8O5.Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);/q;+1/p-1/t13-;/m0./s1
46936645	26330(DrugBank)	InChI=1S/C30H30N6O6/c1-40-20-10-19(11-21(12-20)41-2)29(39)35-24-26(38)23(14-37)42-30(24)36-16-34-25-27(32-15-33-28(25)36)31-13-18-8-5-7-17-6-3-4-9-22(17)18/h3-12,15-16,23-24,26,30,37-38H,13-14H2,1-2H3,(H,35,39)(H,31,32,33)/t23-,24+,26-,30+/m0/s1
50963	3274(KEGG)	InChI=1S/C10H16N6S.ClH/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11;/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14);1H
3009355	1234(TTD)	InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1
24835791	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C23H26N2O2.ClH/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18;/h1-10,20H,11-17H2,(H,24,26,27);1H/t23-;/m1./s1
121892	56479(DrugBank,KEGG)|9132(DrugBank,KEGG,TTD)|3786(DrugBank,KEGG)|3785(DrugBank,KEGG)	InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
46937108	4321(DrugBank)	InChI=1S/C8H8N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9H,6H2
154256	2100(KEGG)|2099(KEGG)	InChI=1S/C30H34N2O3.C2H4O2/c1-22-28-20-26(34)12-15-29(28)32(30(22)24-8-10-25(33)11-9-24)21-23-6-13-27(14-7-23)35-19-18-31-16-4-2-3-5-17-31;1-2(3)4/h6-15,20,33-34H,2-5,16-19,21H2,1H3;1H3,(H,3,4)
219024	135(DrugBank,KEGG,TTD)	InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1
33630	8912(KEGG)|8911(KEGG)|8913(KEGG)	InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2
11225217	154(TTD)	InChI=1S/C25H29N3O4.ClH/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19;/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29);1H/t24-,25-;/m0./s1
794323	3832(DrugBank)	InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1
3295	762(DrugBank)|760(DrugBank)|759(DrugBank)|766(DrugBank)	InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
656823	2908(KEGG)	InChI=1S/C24H31FO6.H2O/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26;/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3;1H2/t13-,17+,18+,19+,21+,22+,23+,24+;/m1./s1
46937102	1520(DrugBank)	InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
25195347	3312(DrugBank)|573(DrugBank)	InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1
6314	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6336(KEGG)|6329(KEGG)	InChI=1S/C14H22N2O.ClH/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H
9873954	1813(TTD)	InChI=1S/C26H19Cl3N2O6S2/c27-14-3-5-18(17(29)8-14)37-19-6-4-15(28)9-20(19)36-11-13-12-39-25-22(24(33)31(25)23(13)26(34)35)30-21(32)10-16-2-1-7-38-16/h1-9,22,25H,10-12H2,(H,30,32)(H,34,35)/t22-,25-/m1/s1
9874248	2222(TTD)	InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1
5311225	5732(KEGG)	InChI=1S/C23H28O6/c1-28-23(27)12-8-3-2-7-11-19-20(22(26)15-21(19)25)14-13-17(24)16-29-18-9-5-4-6-10-18/h3-7,9-10,13-14,17,19-20,22,24,26H,8,11-12,15-16H2,1H3/b14-13+/t2?,17-,19-,20-,22-/m1/s1
2803	147(DrugBank)|151(DrugBank,KEGG)|148(DrugBank)|150(DrugBank,KEGG)|152(DrugBank,KEGG)|146(DrugBank)	InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
3311411	6648(DrugBank)|3249(DrugBank)|1215(DrugBank)	InChI=1S/C7H8O2S/c8-10(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9)
5819	7067(DrugBank,TTD)|7068(DrugBank)	InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
5288710	1017(DrugBank)	InChI=1S/C20H15N3O4S/c24-20-17(7-22-15-3-1-13-9-28(25,26)10-14(13)5-15)16-6-12(2-4-18(16)23-20)19-8-21-11-27-19/h1-8,11,22H,9-10H2,(H,23,24)/b17-7-
5353303	5644(DrugBank)|5328(DrugBank)	InChI=1S/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,18-19H,1H3,(H3,16,17)/p+1/b15-10-
4369285	1312(DrugBank)	InChI=1S/C20H20F3N3O5/c21-20(22,23)14-2-1-3-15(12-14)25-8-6-24(7-9-25)5-4-17(27)13-10-16(26(30)31)19(29)18(28)11-13/h1-3,10-12,28-29H,4-9H2
68643	11255(KEGG)|3269(KEGG)	InChI=1S/C8H12N2.2ClH/c1-9-7-5-8-4-2-3-6-10-8;;/h2-4,6,9H,5,7H2,1H3;2*1H
66440	2100(KEGG)|2099(KEGG)	InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1
123606	3351(DrugBank,KEGG,TTD)|3352(DrugBank,KEGG)	InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
65863	1595(TTD)	InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2
23672582	2908(KEGG)	InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1
90206	5300(DrugBank)	InChI=1S/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3
5326883	2155(DrugBank)	InChI=1S/C26H33N7O5S/c1-2-39(37,38)33-22(13-18-15-30-20-6-4-3-5-19(18)20)26(36)32-21(11-12-23(27)34)25(35)31-14-16-7-9-17(10-8-16)24(28)29/h3-10,15,21-22,30,33H,2,11-14H2,1H3,(H2,27,34)(H3,28,29)(H,31,35)(H,32,36)/t21-,22+/m0/s1
91270	1636(DrugBank,KEGG,TTD)|59272(DrugBank)	InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/t17-,21-,22-/m0/s1
5359271	4988(DrugBank,KEGG)	InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1
126565	4914(TTD)	InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
443957	477(KEGG)|480(KEGG)|481(KEGG)|476(KEGG)|23439(KEGG)|482(KEGG)|483(KEGG)|478(KEGG)	InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27?,28-,29+,30-/m0/s1
3758	5144(DrugBank)|8654(DrugBank)|5151(DrugBank)|5138(DrugBank)|5140(DrugBank)|5148(DrugBank)|5150(DrugBank)|5152(DrugBank)	InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
445459	5836(DrugBank)	InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1
204109	5468(TTD)|5465(TTD)|5467(TTD)	InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)
23647659	1017(DrugBank)	InChI=1S/C15H13N3O4S2/c1-8(13-14(19)18-15(16)23-13)11-6-7-12(22-11)9-2-4-10(5-3-9)24(17,20)21/h2-7H,1H3,(H2,16,18,19)(H2,17,20,21)/b13-8-
449035	7498(DrugBank)	InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
447234	1066(DrugBank)	InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15-/m1/s1
11554165	1803(DrugBank)	InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/t14?,15?,18-,19-/m0/s1
46937062	1508(DrugBank)	InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10-,11-,12-,13-,14-/m0/s1
42615254	2147(DrugBank)	InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
56603680	1241(TTD)	InChI=1S/C25H35N3O4/c1-17(2)28(18(3)4)25(30)20-10-13-23(22(29)16-20)32-15-7-5-6-14-31-21-11-8-19(9-12-21)24(26)27/h8-13,16-18,29H,5-7,14-15H2,1-4H3,(H3,26,27)
1757	5770(DrugBank)	InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)
1535935	7001(DrugBank)	InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/t2-/m1/s1
403128	4835(TTD)	InChI=1S/C8H11N3O2/c9-7(12)5-11-3-1-2-6(4-11)8(10)13/h1,3-4H,2,5H2,(H2,9,12)(H2,10,13)
6394572	5915(KEGG)|5914(KEGG)|5916(KEGG)	InChI=1S/C23H34O2/c1-7-22(24)25-17-15-19(3)11-8-10-18(2)13-14-21-20(4)12-9-16-23(21,5)6/h8,10-11,13-15H,7,9,12,16-17H2,1-6H3/b11-8+,14-13+,18-10+,19-15+
446018	1362(DrugBank)	InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1
60663	778(DrugBank)|8912(DrugBank,KEGG)|785(DrugBank)|775(DrugBank)|783(DrugBank)|779(DrugBank)|776(DrugBank)|8911(DrugBank,KEGG,TTD)|8913(DrugBank,KEGG,TTD)|782(DrugBank)|784(DrugBank)	InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/t28-,29-/m0/s1
6918540	1071(TTD)	InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
11296282	5733(TTD)	InChI=1S/C23H15Cl4FN2O3S2/c1-12-10-30(11-14-2-4-15(24)7-18(14)25)22-13(6-16(28)8-17(12)22)3-5-20(31)29-35(32,33)21-9-19(26)23(27)34-21/h2-10H,11H2,1H3,(H,29,31)/b5-3+
695906	27306(DrugBank)	InChI=1S/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)
449500	10863(DrugBank)	InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1
101616	55584(DrugBank)|57053(DrugBank)	InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1
46937029	2147(DrugBank)	InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+/m1/s1
5283105	5737(KEGG)	InChI=1S/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6,8,13,15,17-20,23-24,26H,4-5,7,9-12,14,16H2,1-3H3/b8-6-,15-13+/t17-,18-,19+,20-,22+/m1/s1
3037122	778(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)	InChI=1S/C22H26N2O4S.C4H6O5/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;5-2(4(8)9)1-3(6)7/h5-12,20-21H,13-14H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/t20-,21+;2-/m10/s1
2484	6713(DrugBank,TTD)	InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3
154575	5142(DrugBank)|5143(DrugBank)|5144(DrugBank)|5141(DrugBank)	InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)
9576916	3674(DrugBank)|3690(DrugBank)	InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1
9838022	4985(DrugBank)|4988(DrugBank,KEGG)|4986(DrugBank)|6532(DrugBank)|3359(DrugBank)|6530(DrugBank)	InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
3032285	3764(DrugBank)|2554(DrugBank,TTD)|3767(DrugBank)	InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
70678557	3643(TTD)	InChI=1S/C256H381N65O77S6/c1-29-130(23)202(311-190(337)103-258)250(391)315-200(128(19)20)246(387)286-158(75-82-197(347)348)216(357)281-154(70-77-186(261)333)220(361)306-181-115-402-403-116-182-241(382)303-176(110-323)238(379)293-161(88-122(7)8)224(365)294-167(95-139-53-61-145(328)62-54-139)227(368)282-153(69-76-185(260)332)217(358)289-160(87-121(5)6)222(363)283-157(74-81-196(345)346)219(360)301-173(101-188(263)335)233(374)297-169(97-141-57-65-147(330)66-58-141)230(371)307-180(240(381)302-174(254(395)396)102-189(264)336)114-401-400-113-179(213(354)272-106-191(338)277-152(72-79-194(341)342)215(356)280-150(51-42-84-270-256(266)267)211(352)271-107-192(339)278-165(93-137-46-36-32-37-47-137)226(367)296-166(94-138-48-38-33-39-49-138)229(370)298-170(98-142-59-67-148(331)68-60-142)236(377)318-205(134(27)326)253(394)321-85-43-52-184(321)244(385)284-151(50-40-41-83-257)221(362)319-206(135(28)327)255(397)398)309-247(388)199(127(17)18)314-234(375)163(90-124(11)12)291-228(369)168(96-140-55-63-146(329)64-56-140)295-223(364)159(86-120(3)4)288-209(350)132(25)276-214(355)156(73-80-195(343)344)285-245(386)198(126(15)16)313-235(376)164(91-125(13)14)292-232(373)172(100-144-105-269-119-275-144)300-237(378)175(109-322)279-193(340)108-273-212(353)178(112-399-404-117-183(308-242(181)383)243(384)317-204(133(26)325)251(392)304-177(111-324)239(380)316-203(131(24)30-2)249(390)310-182)305-225(366)162(89-123(9)10)290-231(372)171(99-143-104-268-118-274-143)299-218(359)155(71-78-187(262)334)287-252(393)207(208(265)349)320-248(389)201(129(21)22)312-210(351)149(259)92-136-44-34-31-35-45-136/h31-39,44-49,53-68,104-105,118-135,149-184,198-207,322-331H,29-30,40-43,50-52,69-103,106-117,257-259H2,1-28H3,(H2,260,332)(H2,261,333)(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,349)(H,268,274)(H,269,275)(H,271,352)(H,272,354)(H,273,353)(H,276,355)(H,277,338)(H,278,339)(H,279,340)(H,280,356)(H,281,357)(H,282,368)(H,283,363)(H,284,385)(H,285,386)(H,286,387)(H,287,393)(H,288,350)(H,289,358)(H,290,372)(H,291,369)(H,292,373)(H,293,379)(H,294,365)(H,295,364)(H,296,367)(H,297,374)(H,298,370)(H,299,359)(H,300,378)(H,301,360)(H,302,381)(H,303,382)(H,304,392)(H,305,366)(H,306,361)(H,307,371)(H,308,383)(H,309,388)(H,310,390)(H,311,337)(H,312,351)(H,313,376)(H,314,375)(H,315,391)(H,316,380)(H,317,384)(H,318,377)(H,319,362)(H,320,389)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,395,396)(H,397,398)(H4,266,267,270)/t130-,131-,132+,133+,134+,135+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182-,183+,184+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+/m1/s1
5288588	43(DrugBank)	InChI=1S/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-5,9,11-12H,2,6-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1
25058136	1889(DrugBank)	InChI=1S/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2
65772	154(KEGG)	InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1
447656	890(DrugBank)|1017(DrugBank)	InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)
6337211	4985(KEGG)|4988(KEGG)|4986(KEGG,TTD)	InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15+,16+/m0/s1
46937073	3043(DrugBank)|3039(DrugBank)|3040(DrugBank)	InChI=1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3
10765798	3558(DrugBank)	InChI=1S/C26H30N4O3/c1-33-25(32)23(29-24(31)17-22-8-5-15-30(18-22)26(27)28)16-21-13-11-20(12-14-21)10-9-19-6-3-2-4-7-19/h2-4,6-7,11-14,22-23H,5,8,15-18H2,1H3,(H3,27,28)(H,29,31)/t22-,23+/m0/s1
2197	2677(DrugBank,TTD)	InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3
16760629	6093(TTD)	InChI=1S/C23H30ClN3O.2ClH/c1-5-27(6-2)11-7-8-16(3)25-22-14-18(24)15-23-20(22)13-17-12-19(28-4)9-10-21(17)26-23;;/h9-10,12-16,25H,5-8,11H2,1-4H3;2*1H
3543	1017(DrugBank)	InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)
46936334	9397(DrugBank)	InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(44)21-64-19-18-38-27(45)16-17-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-20-26-30(59-61(49,50)51)29(46)35(58-26)43-24-42-28-32(37)40-23-41-33(28)43/h23-24,26,29-31,35,46-47H,4-22H2,1-3H3,(H,38,45)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t26-,29+,30-,31+,35+/m0/s1
23586146	1017(DrugBank)	InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)
447682	1457(DrugBank)	InChI=1S/C17H12N2O3/c20-15(21)9-12-10-5-1-3-7-13(10)19-14-8-4-2-6-11(14)17(22)18-16(12)19/h1-8H,9H2,(H,18,22)(H,20,21)
46936999	5770(DrugBank)	InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m1/s1
3005572	2100(KEGG)|2099(KEGG)	InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
11740318	4843(DrugBank)	InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1
5288557	5972(DrugBank)	InChI=1S/C7H10N2OS/c1-5(3-10)2-6-4-11-7(8)9-6/h3-5H,2H2,1H3,(H2,8,9)/t5-/m0/s1
10057607	3767(TTD)	InChI=1S/C9H21N/c1-7(2)9(5,6)10-8(3)4/h7-8,10H,1-6H3
28693	3351(KEGG)|3358(KEGG)|3352(KEGG)|3350(KEGG)|3362(KEGG)|170572(KEGG)|3354(KEGG)|3361(KEGG)|3360(KEGG)|3355(KEGG)|9177(KEGG)|200909(KEGG)|3363(KEGG)|285242(KEGG)|3357(KEGG)|3359(KEGG)|3356(KEGG)	InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1
656682	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H
1176	383(DrugBank)|1499(DrugBank)|760(DrugBank)	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
11668	5473(DrugBank)	InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)
657081	3958(DrugBank)	InChI=1S/C8H5F4NO2/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h1H3,(H2,13,14)
1005	2027(DrugBank)|5105(DrugBank)	InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)
3662	240(DrugBank)|5742(DrugBank)|8856(DrugBank)	InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3
447742	2806(DrugBank)	InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
9865284	155(TTD)	InChI=1S/C20H22ClNO5/c1-12(22-10-16(23)14-3-2-4-15(21)9-14)7-13-5-6-17-18(8-13)26-11-19(27-17)20(24)25/h2-6,8-9,12,16,19,22-23H,7,10-11H2,1H3,(H,24,25)/t12-,16+,19-/m1/s1
10317619	1017(DrugBank)	InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2
5326739	1020(DrugBank)|983(DrugBank)|8851(DrugBank)|2932(DrugBank)|1017(DrugBank)	InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,19,21H
446165	4314(DrugBank)	InChI=1S/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/t19-/m1/s1
222757	2100(KEGG)|2099(KEGG)	InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
11245700	760(DrugBank)	InChI=1S/C16H21NO5S2/c17-24(20,21)22-14-8-7-13-10-15(23(18,19)16(13)11-14)9-12-5-3-1-2-4-6-12/h7-8,10-12H,1-6,9H2,(H2,17,20,21)
446605	5644(DrugBank)	InChI=1S/C27H30N4O5S/c1-36-27(33)20-11-13-31(14-12-20)26(32)24(16-18-5-4-8-22(15-18)25(28)29)30-37(34,35)23-10-9-19-6-2-3-7-21(19)17-23/h2-10,15,17,20,24,30H,11-14,16H2,1H3,(H3,28,29)/t24-/m0/s1
11646	4151(DrugBank)	InChI=1S/C2H3N/c1-3-2/h1H3
15984937	2862(TTD)	InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3/t19-/m0/s1
6119062	5644(DrugBank)|5328(DrugBank)	InChI=1S/C19H20N4O2/c20-18(21)11-8-9-14-15(10-11)23-19(22-14)13-6-3-7-16(17(13)24)25-12-4-1-2-5-12/h3,6-10,12,22-23H,1-2,4-5H2,(H3,20,21)/b19-13-
5824	43(KEGG)	InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
5509	5742(DrugBank,KEGG)|5743(DrugBank,KEGG,TTD)	InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
24866443	3290(DrugBank)	InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1
9954539	6536(TTD)	InChI=1S/C20H20ClF3N2O.ClH/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16;/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27);1H/t16-,18-;/m0./s1
444581	5644(DrugBank)	InChI=1S/C20H18N4O2/c21-19(22)14-6-8-15(9-7-14)23-20(25)24-16-10-12-18(13-11-16)26-17-4-2-1-3-5-17/h1-13H,(H3,21,22)(H2,23,24,25)
94035	154(KEGG)	InChI=1S/C18H23NO3.C3H6O3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;1-2(4)3(5)6/h3-11,13-14,18-21H,12H2,1-2H3;2,4H,1H3,(H,5,6)
46936761	2948(DrugBank)	InChI=1S/C19H26N4O10S/c20-14(19(29)30)5-6-16(25)22-15(18(28)21-7-17(26)27)10-34-13(8-24)9-33-12-3-1-11(2-4-12)23(31)32/h1-4,13-15,24H,5-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t13-,14+,15-/m1/s1
13023332	154(DrugBank)	InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/t13-/m0/s1
11660296	142(TTD)	InChI=1S/C20H19N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10,13,24H,6-9,11H2,(H,22,25)
24941253	1432(DrugBank)	InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)
17753757	2475(DrugBank)|2280(DrugBank)	InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18-,26-20+/t25-,27+,28-,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1
162834	2915(TTD)	InChI=1S/C11H11ClN4O2/c1-16-6-9(17)14-10(16)15-11(18)13-8-4-2-3-7(12)5-8/h2-5H,6H2,1H3,(H2,13,14,15,17,18)
60823	3156(KEGG,TTD)	InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
15942715	2908(KEGG)	InChI=1S/C26H35FO5/c1-5-6-9-32-24(31)23(30)21-14(2)10-17-16-12-19(27)18-11-15(28)7-8-25(18,3)22(16)20(29)13-26(17,21)4/h7-8,11,14,16-17,19-22,29H,5-6,9-10,12-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22-,25+,26+/m1/s1
5467	1813(KEGG)|6336(TTD)	InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)
65513	11255(DrugBank)|59340(DrugBank)|3274(DrugBank)|3269(DrugBank)	InChI=1S/C5H9N3.2H3O4P/c6-2-1-5-3-7-4-8-5;2*1-5(2,3)4/h3-4H,1-2,6H2,(H,7,8);2*(H3,1,2,3,4)
10135836	2152(DrugBank)|2155(DrugBank)	InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23-24H,8,22H2,(H,26,27)/b17-15+
5287652	7150(DrugBank)	InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1
4369452	5770(DrugBank)	InChI=1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)
4437	2246(DrugBank)	InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3
46936250	6714(DrugBank)	InChI=1S/C17H21N5O10P2/c23-13-11(7-30-34(28,29)32-33(25,26)27)31-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,28,29)(H,18,19,20)(H2,25,26,27)/t11-,13-,14+,17+/m0/s1
5281056	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t10-;/m0./s1
3802528	54205(DrugBank)	InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
49830590	9212(TTD)|6790(TTD)	InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)
17753777	3162(DrugBank)	InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30;/h7-13,18-20H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+2/p-2
5312154	5742(DrugBank)|5743(DrugBank)	
5883	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1
9860102	5837(DrugBank)	InChI=1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/t13-,14-,15-/m1/s1
9865554	8174(TTD)	InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
5356	760(DrugBank)	InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H2,11,15,16)
521951	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6336(KEGG)|6329(KEGG)	InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H
656637	2100(KEGG)|2099(KEGG)	InChI=1S/C29H32O6/c1-17(30)33-26-16-25-24-11-9-20-15-21(35-28(32)19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-29(25,3)27(26)34-18(2)31/h4-8,10,12,15,23-27H,9,11,13-14,16H2,1-3H3/t23-,24-,25+,26-,27+,29+/m1/s1
60854	3351(DrugBank)|3358(DrugBank,KEGG)|1128(DrugBank)|1815(DrugBank)|3352(DrugBank)|147(DrugBank)|3350(DrugBank)|1816(DrugBank)|3362(DrugBank)|1814(DrugBank)|151(DrugBank)|148(DrugBank)|1131(DrugBank)|150(DrugBank)|152(DrugBank)|1813(DrugBank,KEGG,TTD)|3354(DrugBank)|1132(DrugBank)|3363(DrugBank)|3357(KEGG)|1133(DrugBank)|3359(DrugBank)|3356(DrugBank,KEGG)|1129(DrugBank)|1812(DrugBank)|3269(DrugBank)	InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
6323452	1066(DrugBank)	InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21-/m1/s1
5289417	4311(DrugBank)	InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1
3001055	3274(DrugBank,KEGG,TTD)	InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
5002	3351(DrugBank)|3358(DrugBank)|1128(DrugBank)|1815(DrugBank,KEGG)|3352(DrugBank)|147(DrugBank,KEGG)|3350(DrugBank)|1816(DrugBank)|3362(DrugBank,KEGG)|1814(DrugBank,KEGG)|151(DrugBank)|148(DrugBank,KEGG)|1131(DrugBank)|150(DrugBank)|152(DrugBank)|1813(DrugBank,KEGG,TTD)|3354(DrugBank)|1132(DrugBank)|3363(DrugBank)|146(DrugBank,KEGG)|1133(DrugBank)|3359(DrugBank)|3356(DrugBank,KEGG)|1129(DrugBank)|1812(DrugBank)|3269(DrugBank,KEGG)	InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
11840911	4751(DrugBank)	InChI=1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-
638678	7201(KEGG)	InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
65833	116443(DrugBank)|2905(DrugBank)|2903(DrugBank)|116444(DrugBank)|2902(DrugBank)|2904(DrugBank)|6532(DrugBank,KEGG)|2906(DrugBank)|6530(DrugBank,KEGG)	InChI=1S/C15H22N2O/c1-3-17(4-2)14(18)15(10-13(15)11-16)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,16H2,1-2H3/t13-,15+/m1/s1
6057	51067(DrugBank)|8565(DrugBank)|6898(DrugBank)|7054(DrugBank,TTD)	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
6410734	1813(KEGG)	InChI=1S/C16H21N5O2.ClH/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2;/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20);1H
32778	3766(TTD)|6833(KEGG)|3764(DrugBank)	InChI=1S/C20H27N5O5S/c1-15-14-18(23-30-15)19(26)21-11-10-16-6-8-17(9-7-16)31(28,29)24-20(27)22-25-12-4-2-3-5-13-25/h6-9,14H,2-5,10-13H2,1H3,(H,21,26)(H2,22,24,27)
216327	3783(TTD)|3778(TTD)	InChI=1S/C20H15F2NO/c21-17-10-6-15(7-11-17)20(19(23)24,14-4-2-1-3-5-14)16-8-12-18(22)13-9-16/h1-13H,(H2,23,24)
24995524	6795(TTD)|9212(TTD)|6790(DrugBank,TTD)	InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
9578243	5142(DrugBank)	InChI=1S/C15H20N2O4/c1-10(17-21-15(16)18)11-7-8-13(19-2)14(9-11)20-12-5-3-4-6-12/h7-9,12H,3-6H2,1-2H3,(H2,16,18)/b17-10+
447649	890(DrugBank)|1017(DrugBank)	InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)
25322935	2944(DrugBank)|2946(DrugBank)	InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10+/m0/s1
3396560	590(DrugBank)|43(DrugBank)	InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)
24737629	4988(TTD)	InChI=1S/C24H20F2N4/c25-22-11-19(15-6-3-7-18(8-15)24-28-14-29-30-24)12-23(26)21(22)13-27-20-9-16-4-1-2-5-17(16)10-20/h1-8,11-12,14,20,27H,9-10,13H2,(H,28,29,30)
3016416	7381(DrugBank)|29796(DrugBank)|7386(DrugBank)|4519(DrugBank)|7385(DrugBank)|10975(DrugBank)|1537(DrugBank)|27089(DrugBank)|7384(DrugBank)|7388(DrugBank)	InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,20H,2-11H2,1H3
46936340	1806(DrugBank)	InChI=1S/C4H5IN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/t2-/m1/s1
3699841	23621(DrugBank,TTD)	InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
5735	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|706(DrugBank)|2556(DrugBank,KEGG)|2558(DrugBank,KEGG)|2567(KEGG)|2564(KEGG)|2554(DrugBank,KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(DrugBank,KEGG)|2557(KEGG)	InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
46937004	5837(DrugBank)	InChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9-/m0/s1
3055	1128(DrugBank)|1131(DrugBank)|1132(TTD)|1129(DrugBank)	InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2
46936408	142(DrugBank)	InChI=1S/C22H29N7O13P2/c23-19-14-21(26-8-25-19)29(9-27-14)22-18(33)17(32)13(41-22)7-40-44(37,38)42-43(35,36)39-6-11-4-12(16(31)15(11)30)28-3-1-2-10(5-28)20(24)34/h1-3,5,8-9,11-13,15-18,22,30-33H,4,6-7H2,(H5-,23,24,25,26,34,35,36,37,38)/t11-,12+,13+,15-,16-,17+,18-,22-/m1/s1
23666110	7067(KEGG)|7068(KEGG)	InChI=1S/C15H12I3NO4.Na/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22;/h1-4,6,12,20H,5,19H2,(H,21,22);/q;+1/p-1/t12-;/m0./s1
11234794	3091(TTD)	InChI=1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1
46936670	2898(DrugBank)	InChI=1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,4-/m0/s1
46936815	760(DrugBank)	InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m1/s1
3767	4129(KEGG)|1558(DrugBank)|1576(DrugBank)|1544(DrugBank)|1557(DrugBank)|4128(KEGG)	InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
23663991	2224(KEGG)	InChI=1S/C9H23NO7P2.Na.H2O/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17;;/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17);;1H2/q;+1;/p-1
6337863	3269(KEGG)	InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21?/m1/s1
72886	152007(DrugBank)|5770(DrugBank)|994(DrugBank)|1514(DrugBank)	InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
11954369	2908(KEGG)	InChI=1S/C22H28F2O4/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-21(15,3)22(14,24)18(28)9-20(13,2)19(11)17(27)10-25/h4-5,7,11,13-14,16,18-19,25,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19-,20+,21+,22+/m1/s1
44129621	4048(DrugBank)	InChI=1S/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2
4369498	3791(DrugBank)	InChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)
4594	495(DrugBank,KEGG,TTD)|496(KEGG)	InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
8275	2554(TTD)	InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
10917	1376(DrugBank)|54677(DrugBank)|1375(TTD)|4353(DrugBank)|788(DrugBank)|1384(DrugBank)|6584(DrugBank)|1066(DrugBank)|123096(DrugBank)|1374(DrugBank,TTD)|6583(DrugBank)|7498(DrugBank)	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
4073054	2147(DrugBank)	InChI=1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)
78057	43(DrugBank)	InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3
3711	5320(DrugBank)	InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)
5485193	1636(KEGG)	InChI=1S/C20H27N3O6.ClH/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28;/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26);1H/t13-,15-,16-;/m0./s1
87517	226(DrugBank)	InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
4633	6336(DrugBank)	InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
25021186	4842(DrugBank)|4846(DrugBank)	InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
175496	1491(DrugBank)	InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1
5326972	28(DrugBank)	InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1
47576	1586(KEGG)	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1
6918078	590(KEGG)|43(KEGG)	InChI=1S/C14H22N2O2.C4H6O6/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4;5-1(3(7)8)2(6)4(9)10/h7-11H,6H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t11-;1-,2-/m01/s1
46936602	3295(DrugBank)	InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,20-,24+,25-,26+,30+/m0/s1
60947	3674(DrugBank,KEGG)|3690(DrugBank,KEGG)	InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
3036505	2100(KEGG)|2099(DrugBank,KEGG,TTD)	InChI=1S/C24H23ClO2/c25-16-15-23(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)21-11-13-22(14-12-21)27-18-17-26/h1-14,26H,15-18H2/b24-23-
2381	1128(DrugBank,KEGG,TTD)|1131(KEGG)|1132(KEGG)|1135(DrugBank)|1133(KEGG)|1129(KEGG)	InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2
2771	1128(DrugBank)|148(DrugBank)|6532(DrugBank,KEGG)|3269(DrugBank)	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
447700	25(DrugBank)	InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26)
4369084	4314(DrugBank)	InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1
46936723	6714(DrugBank)	InChI=1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28+/m1/s1
161777	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C16H25NO2S.ClH/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14;/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3;1H
16219577	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6336(KEGG)|6329(KEGG)	InChI=1S/C14H22N2O.ClH.H2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4;;/h7-9H,5-6,10H2,1-4H3,(H,15,17);1H;1H2
46936692	23408(DrugBank)	InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8+,10-,11+,12+,13-,16+,17-/m0/s1
6914625	5972(DrugBank)	InChI=1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
3581192	8850(DrugBank)	InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2
5289389	4314(DrugBank)	InChI=1S/C20H23N3O7S/c1-29-16-7-9-17(10-8-16)31(27,28)23-12-11-22(13-18(23)19(24)21-26)20(25)30-14-15-5-3-2-4-6-15/h2-10,18,26H,11-14H2,1H3,(H,21,24)/t18-/m1/s1
16129675	887(TTD)	InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)/t29-,36+,37+,38+,39+,40+,41+,42+,43+,49+/m1/s1
5284441	147(KEGG)|151(KEGG)|148(KEGG)|150(KEGG)|152(KEGG)|146(KEGG)	InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H
25271580	4321(DrugBank)	InChI=1S/C18H21NO4S/c1-13(2)12-17(18(20)21)19-24(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/t17-/m1/s1
3991	43(DrugBank)	InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1
46936638	1559(DrugBank)|54205(DrugBank)	InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7-,22-8-,26-13-,29-14-,30-15-,31-16-;
6338594	1977(DrugBank)	InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7+,10+/m0/s1
22049997	1432(DrugBank)	InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)
2776424	4048(DrugBank)	InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
9818231	3718(TTD)	InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)
11292191	11251(TTD)	InChI=1S/C19H17ClN2O3S/c1-11-19(26-14-8-6-13(20)7-9-14)18-15(21-12(2)23)4-3-5-16(18)22(11)10-17(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)
46936958	4830(DrugBank)	InChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7+,10+/m0/s1
16129579	4318(DrugBank)	InChI=1S/C16H15F3N2O5S/c17-16(18,19)15(20,14(22)21-23)10-27(24,25)13-8-6-12(7-9-13)26-11-4-2-1-3-5-11/h1-9,23H,10,20H2,(H,21,22)/t15-/m1/s1
55329	6833(KEGG)|10060(KEGG)|3767(KEGG)	InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2
46936750	1841(DrugBank)	InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1
5139	4846(DrugBank)|4843(DrugBank)	InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)
22266	2905(KEGG)|2903(KEGG)|2902(KEGG)|4988(KEGG)|2904(KEGG)|2906(KEGG)	InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H/t17-;/m1./s1
46936631	5837(DrugBank)	InChI=1S/C7H14N4O6/c8-6(16)7(10-11-9)5(15)4(14)3(13)2(1-12)17-7/h2-6,12-16H,1,8H2/t2-,3-,4+,5-,6-,7+/m0/s1
12374	2908(DrugBank)|5319(DrugBank)|3265(DrugBank)	InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
16757525	2932(DrugBank)	InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1
49848070	6608(TTD)	InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
6464	2898(DrugBank)|2891(DrugBank)|2556(DrugBank)|89832(DrugBank)|2558(DrugBank)|1139(DrugBank)|2554(DrugBank)|2559(DrugBank)|1137(DrugBank)|2555(DrugBank)|2557(DrugBank)	InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
40400	4985(DrugBank)|4988(DrugBank)|4986(DrugBank)	InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24?,26?,27-,28+,29+/m1/s1
32594	392399(DrugBank)	InChI=1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
11586735	23621(DrugBank)	InChI=1S/C15H15N3/c16-15-3-1-2-13(18-15)7-5-11-4-6-12-8-9-17-14(12)10-11/h1-4,6,8-10,17H,5,7H2,(H2,16,18)
8228	6532(KEGG)|6530(KEGG)	InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H
5280427	5739(KEGG)	InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8?/t14-,16+,17+,18+,19-/m0/s1
60560	5468(KEGG)	InChI=1S/C19H20N2O3S.ClH/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);1H
46937065	2147(DrugBank)	InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1
71158	2561(DrugBank)|2565(DrugBank)|2566(DrugBank)|116443(DrugBank)|55879(DrugBank)|2915(DrugBank)|2905(DrugBank,KEGG)|2568(DrugBank)|2556(DrugBank)|2903(DrugBank,KEGG)|2558(DrugBank)|116444(DrugBank)|2567(DrugBank)|2564(DrugBank)|2902(DrugBank,KEGG)|2904(DrugBank,KEGG)|2554(DrugBank)|2563(DrugBank)|2562(DrugBank)|2559(DrugBank)|2560(DrugBank)|2906(DrugBank,KEGG)|2555(DrugBank)|2557(DrugBank)	InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
3393	2561(DrugBank,KEGG)|200959(DrugBank)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|55879(DrugBank,KEGG)|2569(DrugBank)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2558(DrugBank,KEGG)|2567(DrugBank,KEGG)|2564(DrugBank,KEGG)|2554(DrugBank,KEGG)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)	InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
19649	23569(DrugBank)	InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
56603716	135(TTD)	InChI=1S/C22H25ClFN7O4/c1-22(2,3)21-30-29-14(35-21)7-13-16(32)17(33)20(34-13)31-9-27-15-18(25-8-26-19(15)31)28-12-5-4-10(23)6-11(12)24/h4-6,8-9,13,15-17,19-20,32-33H,7H2,1-3H3,(H,25,26,28)
4528	4353(DrugBank)|4129(DrugBank)|1813(TTD)|6531(DrugBank)|4128(DrugBank)|6530(DrugBank)	InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3
90334	1432(DrugBank)|4048(DrugBank)	InChI=1S/C12H12N2O/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,13,14)
5411	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6336(KEGG,TTD)|6329(KEGG)	InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3
15602983	5566(DrugBank)|5569(DrugBank)	InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1
3826	5742(DrugBank,KEGG)|5743(DrugBank,KEGG)	InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
5462346	4988(KEGG)|4986(KEGG)	InChI=1S/C21H29NO2.C4H6O6/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m11/s1
5327154	5770(DrugBank)	InChI=1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)
71486	147(KEGG)|151(KEGG)|148(KEGG)|150(KEGG)|152(KEGG)|155(KEGG)|154(KEGG)|146(KEGG)|153(KEGG)	InChI=1S/C19H29NO5.ClH/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;/h8-10,13,20-21H,11H2,1-7H3;1H
40632	7124(TTD)|5045(DrugBank)	InChI=1S/C12H11NO/c1-10-7-8-12(14)13(9-10)11-5-3-2-4-6-11/h2-9H,1H3
6918287	4986(KEGG)	InChI=1S/C28H32N2O5.ClH/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17;/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3;1H/b7-4+;/t20-,22-,26+,27+,28-;/m1./s1
157917	778(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)	InChI=1S/C36H41N3O6.ClH/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27;/h7-19,22,30,33,37H,20-21,23H2,1-6H3;1H
56069	367(DrugBank)	InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1
750	6536(DrugBank)|23464(DrugBank)|2743(DrugBank,KEGG)|27232(DrugBank)|9152(DrugBank)|570(DrugBank)|2937(DrugBank)|2905(DrugBank)|64902(DrugBank)|6472(DrugBank)|2841(DrugBank)|2903(DrugBank,TTD)|2628(DrugBank)|2741(DrugBank,KEGG)|116444(DrugBank)|2731(DrugBank)|189(DrugBank)|2617(DrugBank)|6470(DrugBank)|92292(DrugBank)|206358(DrugBank)|212(DrugBank)|8001(DrugBank,KEGG)|219970(DrugBank)|140679(DrugBank)|10249(DrugBank)|211(DrugBank)|2742(DrugBank,KEGG)|51268(DrugBank)|2653(DrugBank)	InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
23706212	1728(KEGG)|79001(KEGG)	InChI=1S/C19H16O4.K/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1
6323266	1890(DrugBank)	InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
25070695	2798(KEGG)	InChI=1S/C82H103ClN18O16.C2H4O2.H2O/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52;1-2(3)4;/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117);1H3,(H,3,4);1H2/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+;;/m1../s1
46936822	1513(DrugBank)	InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m1/s1
26758	4129(KEGG)	InChI=1S/C13H17N.ClH/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13;/h1,5-9,12H,10-11H2,2-3H3;1H/t12-;/m1./s1
6323197	1990(DrugBank)	InChI=1S/C19H33N3O4S/c1-15(2)16(14-23)19-17(20-27(3,25)26)9-13-22(19)18(24)8-7-12-21-10-5-4-6-11-21/h7-8,14-17,19-20H,4-6,9-13H2,1-3H3/b8-7+/t16-,17+,19-/m0/s1
5282492	2908(KEGG)	InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3/t17-,21-,22-,23-,26-,27-,28-,29-/m0/s1
5311449	6869(DrugBank)	InChI=1S/C37H45Cl2N2O2.ClH/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30;/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3;1H/q+1;/p-1/t36?,37-,41?;/m0./s1
6102685	10988(DrugBank)	InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)
6914609	1021(DrugBank)	InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1
5287467	100529261(DrugBank)|2339(DrugBank)|2342(DrugBank)	InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1
46936459	2683(DrugBank)	InChI=1S/C15H27N3O12P2/c16-6-3-1-2-4-8-27-31(23,24)30-32(25,26)28-9-10-12(20)13(21)14(29-10)18-7-5-11(19)17-15(18)22/h5,7,10,12-14,20-21H,1-4,6,8-9,16H2,(H,23,24)(H,25,26)(H,17,19,22)/t10-,12-,13+,14+/m0/s1
24748573	1457(TTD)	InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
198125	1734(KEGG)|1733(KEGG)|7173(KEGG)	InChI=1S/C11H10N2OS/c14-9-11(10(15-11)13-7-12-9)6-8-4-2-1-3-5-8/h1-4,7-8H,5-6H2
6918686	1234(TTD)	InChI=1S/C33H43N3O6.ClH/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40;/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40);1H/t28-,29-;/m1./s1
5326843	1020(DrugBank)|8851(DrugBank)	InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,17H,2-4H2,1H3,(H,18,19)
1549107	4129(DrugBank)	InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9-,15-11-
46937096	43(DrugBank)	InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1
657007	2147(DrugBank)	InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)
2094	7498(DrugBank,TTD)	InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
11954259	1813(KEGG)|1812(KEGG)	InChI=1S/C23H29N3O2S2.2ClH.2H2O/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26;;;;/h4-5,7-11,17H,6,12-16H2,1-3H3;2*1H;2*1H2/b19-8-;;;;
656652	5153(KEGG)|5137(KEGG)|5142(KEGG)|5143(KEGG)|5139(DrugBank,KEGG)|5136(KEGG)|134(DrugBank,KEGG)|10846(KEGG)|135(DrugBank,KEGG)|5144(KEGG)|5141(DrugBank,KEGG)|5151(KEGG)|27115(KEGG)|5138(KEGG)|5140(KEGG)|50940(KEGG)|8622(KEGG)|5150(KEGG)|3066(DrugBank)	InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3,12H,1-2H3;7H,4-5H2,1-3H3/q;+1/p-1
448537	2104(DrugBank)|2100(DrugBank,KEGG)|2099(DrugBank,KEGG,TTD)	InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
134019	7155(KEGG)|7153(KEGG)	InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2
4020	6531(DrugBank,KEGG)|6532(DrugBank,KEGG)|6530(DrugBank,KEGG)	InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
57952	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6329(KEGG)	InChI=1S/C18H18N2.C4H6O4/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17;5-3(6)1-2-4(7)8/h1-10,16H,11-13H2,(H,19,20);1-2H2,(H,5,6)(H,7,8)
42627755	2081(DrugBank)	InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)
60835	6531(DrugBank)|6532(DrugBank,KEGG)|6530(DrugBank,KEGG)	InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1
1051	84706(DrugBank)|113675(DrugBank)|55034(DrugBank)|5837(DrugBank)|23464(DrugBank)|51380(DrugBank)|875(DrugBank)|586(DrugBank)|18(DrugBank,TTD)|4942(DrugBank)|339896(DrugBank)|23042(DrugBank)|587(DrugBank)|8879(DrugBank)|10841(DrugBank)|57026(DrugBank)|883(DrugBank)|51166(DrugBank)|2806(DrugBank)|64902(DrugBank)|63826(DrugBank)|85007(DrugBank)|6472(DrugBank)|2805(DrugBank)|10558(DrugBank)|2571(DrugBank)|102724560(DrugBank)|1644(DrugBank)|1491(DrugBank)|2731(DrugBank)|113451(DrugBank)|55163(DrugBank)|6898(DrugBank)|189(DrugBank)|6470(DrugBank)|29968(DrugBank)|285313(DrugBank)|102724985(DrugBank)|56267(DrugBank)|5836(DrugBank)|79896(DrugBank)|11212(DrugBank)|4953(DrugBank)|9517(DrugBank)|5834(DrugBank)|2572(DrugBank)|2875(DrugBank)|10993(DrugBank)|8942(DrugBank)|211(DrugBank)|51091(DrugBank)|55304(DrugBank)|9054(DrugBank)|3067(DrugBank)|51540(DrugBank)	InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
213043	1719(TTD)|64146(TTD)	InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
189821	2908(KEGG)	InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1
23645698	1803(DrugBank)	InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1
46936625	191(DrugBank)	InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m0/s1
3033	240(DrugBank)|5742(DrugBank,KEGG)|3786(DrugBank)|5320(DrugBank)|3785(DrugBank)|5743(DrugBank,KEGG)|41(DrugBank)|6329(DrugBank)	InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
56603697	5021(TTD)	InChI=1S/C11H13NO8/c13-7-8(14)10(16)20-11(9(7)15)19-6-3-1-5(2-4-6)12(17)18/h1-4,7-11,13-16H/t7-,8-,9+,10-,11-/m0/s1
17975425	5652(DrugBank)	InChI=1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)
6918132	763(KEGG)|762(KEGG)|771(KEGG)|23632(KEGG)|767(KEGG)|761(KEGG)|760(KEGG)|759(KEGG)|11238(KEGG)|377677(KEGG)|765(KEGG)|766(KEGG)|768(KEGG)	InChI=1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1
233979	4129(DrugBank)	InChI=1S/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)
2732	6559(KEGG)|6557(DrugBank,TTD)	InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
6918178	2908(KEGG)	InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
656719	1181(DrugBank)	InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15+,17+,20+/m0/s1
5956	552(TTD)	InChI=1S/C46H65N13O11S2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68)
66136	147(KEGG)|148(KEGG)|146(KEGG)	InChI=1S/C9H11NO3.ClH/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;/h2-4,10-12H,5H2,1H3;1H
15433	5375(DrugBank)|1723(DrugBank)|6010(DrugBank)|4129(DrugBank)|1072(DrugBank)|11034(DrugBank)|4779(DrugBank)	InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3
121891	3766(TTD)	InChI=1S/C19H25NO3/c21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,22,23)/t15-,16+,17-/m0/s1
908828	55584(DrugBank)|1144(DrugBank)|1141(DrugBank)|1138(DrugBank)|590(DrugBank)|1142(DrugBank)|89832(DrugBank)|1146(DrugBank)|1139(DrugBank)|8973(DrugBank)|1135(DrugBank)|1140(DrugBank)|1134(DrugBank)|57053(DrugBank)|1137(DrugBank)|1145(DrugBank)|1136(DrugBank)|43(DrugBank)|1143(DrugBank)	InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14+,17-/m0/s1
657349	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)/t8-,10-;/m0./s1
5494422	1803(DrugBank)	InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1
44129629	2891(DrugBank)	InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
6327350	1803(DrugBank)|629(DrugBank)	InChI=1S/C6H14O3P/c1-5(2)8-10(7)9-6(3)4/h5-6H,1-4H3/q+1
46937048	10499(DrugBank)|2099(DrugBank)	InChI=1S/C17H24O3/c1-11-7-8-17(9-18)10-20-16(15(11)12(17)2)13-3-5-14(19)6-4-13/h3-6,11-12,15-16,18-19H,7-10H2,1-2H3/t11-,12+,15+,16+,17-/m0/s1
449162	5770(DrugBank)	InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+
5906	147(KEGG)|151(KEGG)|148(DrugBank,KEGG)|150(KEGG)|152(KEGG)|146(KEGG)	InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1
5326827	2100(DrugBank)|8648(DrugBank)	InChI=1S/C17H11NO3/c19-10-7-8-14-16(9-10)21-17(18-14)13-5-1-4-12-11(13)3-2-6-15(12)20/h1-9,18-19H/b17-13+
24892867	4988(KEGG)	InChI=1S/C18H21NO3.ClH/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3-6,11-13,17,20H,7-9H2,1-2H3;1H/t11-,12+,13-,17-,18-;/m0./s1
11979412	2798(KEGG)	InChI=1S/C55H75N17O13.C2H4O2.H2O/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36;1-2(3)4;/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60);1H3,(H,3,4);1H2
23659732	4129(DrugBank)	InChI=1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/t12-/m0/s1
44129630	2891(DrugBank)	InChI=1S/C18H27N3O4S2/c1-20-8-10-21(11-9-20)27(24,25)16-7-6-15-12-17(14-4-2-3-5-14)19-26(22,23)18(15)13-16/h6-7,13-14,17,19H,2-5,8-12H2,1H3/t17-/m1/s1
448332	1977(DrugBank)|1048(DrugBank)	InChI=1S/C9H17NOS/c1-8(2)5-7(6-12)9(3,4)10(8)11/h5,11-12H,6H2,1-4H3
66249	2908(KEGG)	InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1
46936271	5140(DrugBank)	InChI=1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14-,16+,17+/m1/s1
6230	5241(DrugBank,KEGG)	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
445999	280(DrugBank)	InChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1
71401	151(KEGG)|150(KEGG,TTD)|152(KEGG)	InChI=1S/C9H9Cl2N3O.ClH/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13;/h1-3H,4H2,(H4,12,13,14,15);1H
46936265	5566(DrugBank)	InChI=1S/C27H26N2O6/c30-20-13-11-18(12-14-20)26(33)29-22-16-28-15-3-6-24(22)35-27(34)19-9-7-17(8-10-19)25(32)21-4-1-2-5-23(21)31/h1-2,4-5,7-14,22,24,28,30-31H,3,6,15-16H2,(H,29,33)/t22-,24+/m0/s1
11556427	1071(TTD)	InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
43032	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/C18H13ClFN3.ClH/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;/h2-9H,10H2,1H3;1H
5282386	147(KEGG)|148(KEGG)|146(KEGG)	InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H
77918	25797(DrugBank)	InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2
96876	760(DrugBank)	InChI=1S/C9H11NO2S/c10-13(11,12)9-5-4-7-2-1-3-8(7)6-9/h4-6H,1-3H2,(H2,10,11,12)
6918265	6754(TTD)|6751(TTD)	InChI=1S/C45H58N10O9S2/c1-25(56)38(39(48)58)55-45(64)37-24-66-65-23-36(53-40(59)31(47)19-26-9-3-2-4-10-26)44(63)51-34(20-27-14-16-29(57)17-15-27)42(61)52-35(21-28-22-49-32-12-6-5-11-30(28)32)43(62)50-33(41(60)54-37)13-7-8-18-46/h2-6,9-12,14-17,22,25,31,33-38,49,56-57H,7-8,13,18-21,23-24,46-47H2,1H3,(H2,48,58)(H,50,62)(H,51,63)(H,52,61)(H,53,59)(H,54,60)(H,55,64)/t25-,31-,33+,34+,35-,36+,37+,38+/m1/s1
17683	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H
53297473	1803(KEGG)	InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1
25210476	231(DrugBank)	InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
24963037	5644(DrugBank)|2147(DrugBank)	InChI=1S/C21H30N4O2/c22-20(23)17-10-7-16(8-11-17)14-24-21(27)18-6-3-13-25(18)19(26)12-9-15-4-1-2-5-15/h7-8,10-11,15,18H,1-6,9,12-14H2,(H3,22,23)(H,24,27)/t18-/m0/s1
13611	6035(DrugBank)	InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)
65981	6833(DrugBank,KEGG)|5468(DrugBank)	InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
5282408	3269(KEGG)	InChI=1S/C19H19NOS.C4H4O4/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19;5-3(6)1-2-4(7)8/h2-5,8,11H,6-7,9-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
122824	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C19H24N2S.ClH/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21;/h6-13,15H,4-5,14H2,1-3H3;1H
56928186	6753(KEGG)|6754(KEGG)|6752(KEGG)|6755(KEGG)|6751(KEGG)	InChI=1S/C57H70N12O9S2.C2H4O2/c1-32(2)49-57(78)68-48(55(76)64-44(50(60)71)28-37-26-35-14-6-8-16-41(35)62-37)31-80-79-30-47(67-51(72)40(59)24-33-12-4-3-5-13-33)56(77)65-45(25-34-19-21-38(70)22-20-34)53(74)66-46(27-36-29-61-42-17-9-7-15-39(36)42)54(75)63-43(52(73)69-49)18-10-11-23-58;1-2(3)4/h3-9,12-17,19-22,26,29,32,40,43-49,61-62,70H,10-11,18,23-25,27-28,30-31,58-59H2,1-2H3,(H2,60,71)(H,63,75)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,68,78)(H,69,73);1H3,(H,3,4)
9880	367(KEGG)	InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1
24752833	2159(DrugBank)	InChI=1S/C23H26ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h6-7,10-11,16-17,25H,2-5,8-9,12H2,1H3,(H,26,30)(H,27,31)/t16-,17-/m1/s1
16132357	1395(KEGG)|1394(KEGG)	InChI=1S/C208H343N59O64S2/c1-30-106(20)161(263-198(323)147-49-41-75-266(147)204(329)148-50-42-76-267(148)203(328)132(59-68-158(286)287)246-179(304)126(55-64-154(278)279)235-169(294)117(210)93-268)200(325)260-146(95-270)197(322)253-137(83-102(12)13)189(314)256-144(90-159(288)289)194(319)252-139(85-104(16)17)195(320)265-164(113(27)271)202(327)258-140(86-114-43-34-33-35-44-114)190(315)254-142(88-116-92-222-97-227-116)191(316)251-136(82-101(10)11)188(313)250-135(81-100(8)9)185(310)237-121(48-40-74-225-208(219)220)175(300)241-128(57-66-156(282)283)182(307)261-160(105(18)19)199(324)257-138(84-103(14)15)187(312)242-127(56-65-155(280)281)178(303)244-130(69-77-332-28)172(297)230-109(23)165(290)232-119(46-38-72-223-206(215)216)170(295)228-110(24)166(291)234-125(54-63-153(276)277)177(302)240-124(53-62-151(213)274)180(305)248-133(79-98(4)5)184(309)231-111(25)167(292)233-123(52-61-150(212)273)176(301)239-122(51-60-149(211)272)171(296)229-112(26)168(293)247-141(87-115-91-221-96-226-115)192(317)259-145(94-269)196(321)255-143(89-152(214)275)193(318)238-120(47-39-73-224-207(217)218)174(299)236-118(45-36-37-71-209)173(298)245-131(70-78-333-29)181(306)249-134(80-99(6)7)186(311)243-129(58-67-157(284)285)183(308)262-162(107(21)31-2)201(326)264-163(205(330)331)108(22)32-3/h33-35,43-44,91-92,96-113,117-148,160-164,268-271H,30-32,36-42,45-90,93-95,209-210H2,1-29H3,(H2,211,272)(H2,212,273)(H2,213,274)(H2,214,275)(H,221,226)(H,222,227)(H,228,295)(H,229,296)(H,230,297)(H,231,309)(H,232,290)(H,233,292)(H,234,291)(H,235,294)(H,236,299)(H,237,310)(H,238,318)(H,239,301)(H,240,302)(H,241,300)(H,242,312)(H,243,311)(H,244,303)(H,245,298)(H,246,304)(H,247,293)(H,248,305)(H,249,306)(H,250,313)(H,251,316)(H,252,319)(H,253,322)(H,254,315)(H,255,321)(H,256,314)(H,257,324)(H,258,327)(H,259,317)(H,260,325)(H,261,307)(H,262,308)(H,263,323)(H,264,326)(H,265,320)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,330,331)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t106-,107-,108-,109-,110-,111-,112-,113+,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,160-,161-,162-,163-,164-/m0/s1
445646	2280(DrugBank)	InChI=1S/C24H39NO6/c1-24(2)18-31-20(26)15-10-8-6-4-3-5-7-9-13-17-30-23(29)19-14-11-12-16-25(19)22(28)21(24)27/h19H,3-18H2,1-2H3/t19-/m0/s1
448042	2147(TTD)	InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11?,12?/m1/s1
3739	213(TTD)	InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
321	7389(DrugBank)	InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
444475	6697(DrugBank)|5805(DrugBank)|1719(DrugBank)	InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/t3-,6-/m1/s1
31477	155(KEGG)|154(DrugBank,KEGG)|153(DrugBank,KEGG)	InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3
87901	3074(DrugBank)	InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-/m1/s1
62878	6532(KEGG)	InChI=1S/C19H20FNO3.ClH/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;/h1-6,9,14,17,21H,7-8,10-12H2;1H/t14-,17-;/m0./s1
446501	1990(DrugBank)	InChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/t10-/m1/s1
154413	2100(KEGG)|2099(KEGG)	InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1
9910486	7442(TTD)	InChI=1S/C17H16BrF3N4O/c18-13-3-1-2-4-14(13)24-16(26)23-12-7-8-25(10-12)15-6-5-11(9-22-15)17(19,20)21/h1-6,9,12H,7-8,10H2,(H2,23,24,26)/t12-/m1/s1
72014	153(KEGG)	InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26)
11974440	1803(DrugBank)	InChI=1S/C19H17F6N5O/c20-12-7-14(22)13(21)6-11(12)10-2-1-9(5-15(10)26)17(31)29-3-4-30-16(8-29)27-28-18(30)19(23,24)25/h1,6-7,10,15H,2-5,8,26H2/t10-,15+/m1/s1
10260031	64805(TTD)	InChI=1S/C17H25Cl2F3N5O12P3S2.4Na/c1-43-5-3-23-12-9-13(26-15(25-12)44-4-2-16(20,21)22)27(7-24-9)14-11(29)10(28)8(38-14)6-37-42(35,36)39-41(33,34)17(18,19)40(30,31)32;;;;/h7-8,10-11,14,28-29H,2-6H2,1H3,(H,33,34)(H,35,36)(H,23,25,26)(H2,30,31,32);;;;/q;4*+1/p-4/t8-,10-,11-,14-;;;;/m1..../s1
5487313	4312(DrugBank)	InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1
5485201	4985(KEGG)|4988(KEGG)|4986(KEGG)	InChI=1S/C20H23NO4.ClH/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;/h3-4,11,15,18,22,24H,1-2,5-10H2;1H/t15-,18+,19+,20-;/m1./s1
6918111	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6336(KEGG)|6329(KEGG)	InChI=1S/C17H26N2O.ClH.H2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3;;/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20);1H;1H2/t15-;;/m0../s1
46936388	5837(DrugBank)	InChI=1S/C8H12N2O8/c11-1-2-3(12)4(13)5(14)8(18-2)6(15)10(17)7(16)9-8/h2-5,11-14,17H,1H2,(H,9,16)/t2-,3-,4+,5-,8-/m1/s1
26175	4129(DrugBank)|6570(DrugBank)|6531(DrugBank)|6532(DrugBank)|4128(DrugBank)|6571(DrugBank)|3356(DrugBank)|6530(DrugBank)	InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3
251561	153(TTD)	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3
11175137	5566(DrugBank)|208(DrugBank)|2932(DrugBank)|5569(DrugBank)	InChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
12620	51284(TTD)	InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
23724816	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/C15H12BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6,10,15H,7H2,1H3
58842131	2147(TTD)	InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)
30819	6714(DrugBank)|3815(DrugBank)|3055(DrugBank)	InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
448973	3320(DrugBank)	InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)
56603733	1803(TTD)	InChI=1S/C27H33N5O2/c1-17(2)13-15-31-24-26(29-25(31)21-10-11-22-20(21)12-14-28-22)30(4)18(3)32(27(24)34)16-23(33)19-8-6-5-7-9-19/h5-9,13,20-22,28H,3,10-12,14-16H2,1-2,4H3/t20-,21?,22+/m0/s1
4470568	5644(DrugBank)	InChI=1S/C27H30N6O/c1-17(28)32-11-9-23(10-12-32)34-24-7-8-25-26(15-24)33(18(2)31-25)16-19-3-4-20-5-6-21(27(29)30)14-22(20)13-19/h3-8,13-15,23,28H,9-12,16H2,1-2H3,(H3,29,30)/p+1
11751549	185(KEGG)	InChI=1S/C22H22ClN6O.K/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22;/h4-7,9-12,30H,2-3,8,13-14H2,1H3;/q-1;+1
3702	3753(DrugBank)|6559(KEGG)|3784(DrugBank,TTD)	InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)
11395145	5468(DrugBank)|5465(DrugBank)|5467(DrugBank)|8648(DrugBank)	InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
6914595	1312(DrugBank)	InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
66368	155(KEGG)|154(KEGG)|153(KEGG)	InChI=1S/C15H23NO2.ClH/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3;/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3;1H
23727981	890(DrugBank)|1017(DrugBank)	InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
5311309	6833(KEGG)	InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15?,16?,17-/m1/s1
9859248	1017(DrugBank)	InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,13H,(H5,10,11,14,15)
33166	392399(DrugBank)	InChI=1S/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
2372	148(DrugBank)|154(DrugBank)|153(DrugBank)	InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3
60789	155(DrugBank)|154(DrugBank)|153(DrugBank)	InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1
5656	6531(DrugBank)|6532(DrugBank,KEGG)|6530(DrugBank,KEGG)	InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
208820	135(TTD)	InChI=1S/C13H16N2O/c1-2-13(12-14-7-8-15-12)9-10-5-3-4-6-11(10)16-13/h3-6H,2,7-9H2,1H3,(H,14,15)/t13-/m1/s1
6540255	1612(DrugBank)	InChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)
129869	6774(TTD)	InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3
195347	3043(DrugBank)|3039(DrugBank)|3040(DrugBank)	InChI=1S/C17H16Cl2N2O4/c1-17(2,15(22)23)25-14-5-3-12(4-6-14)20-16(24)21-13-8-10(18)7-11(19)9-13/h3-9H,1-2H3,(H,22,23)(H2,20,21,24)
5327066	1432(DrugBank)	InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2
71300746	1128(TTD)	InChI=1S/C29H34NO2.C24H33Cl2NO5.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;/h1-15,31H,16-24H2;5-9,14,24,27-30H,1-4,10-13,15-17H2;1H/q+1;;/p-1/t;24-;/m.0./s1
5326927	5644(DrugBank)	InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
5282193	5742(KEGG)|5743(KEGG)	InChI=1S/C46H58ClN5O8.2C4H4O4/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35;2*5-3(6)1-2-4(7)8/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
657061	4322(DrugBank)	InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
71534	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C31H34NO4.BrH/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24;/h2-15,26-29,33H,16-21H2,1H3;1H/q+1;/p-1
11840904	1803(DrugBank)	InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1
4843	9900(KEGG)	InChI=1S/C6H10N2O2/c7-5(9)4-8-3-1-2-6(8)10/h1-4H2,(H2,7,9)
44257	7054(TTD)	InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1
79034	128(DrugBank)	InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
25134252	23621(DrugBank)	InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1
6852154	10499(DrugBank)|2099(DrugBank)	InChI=1S/C16H20O3/c1-11-6-7-16(9-17)8-14(11)15(19-10-16)12-2-4-13(18)5-3-12/h2-6,14-15,17-18H,7-10H2,1H3/t14-,15+,16-/m0/s1
448238	2932(DrugBank)	InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)/t15-/m0/s1
8230	554(KEGG)|552(KEGG)|553(KEGG)	InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)
6918450	3350(TTD)|1813(TTD)|3356(TTD)	InChI=1S/C25H25FN2O5.ClH/c26-18-2-4-20-23(12-18)33-27-24(20)16-6-9-28(10-7-16)8-1-11-31-19-3-5-21-22(13-19)32-15-17(14-29)25(21)30;/h2-5,12-13,15-16,29H,1,6-11,14H2;1H
44513473	1803(TTD)	InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/t15-/m0/s1
5289247	5294(DrugBank)	InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-
5280793	7421(DrugBank,KEGG)	InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
5732	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(DrugBank,KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(DrugBank,KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(DrugBank,KEGG)|2557(KEGG)	InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
6918520	1071(TTD)	InChI=1S/C26H23ClF7NO3/c1-2-17-12-20(9-10-22(17)27)37-19-7-4-6-18(13-19)35(15-23(36)25(30,31)32)14-16-5-3-8-21(11-16)38-26(33,34)24(28)29/h3-13,23-24,36H,2,14-15H2,1H3/t23-/m1/s1
62937	153(KEGG)	InChI=1S/2C15H25NO3.C4H6O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
9892249	10280(TTD)	InChI=1S/C18H26ClN3O2/c1-24-13-12-20-8-10-21(11-9-20)14-15-6-7-22(18(15)23)17-4-2-16(19)3-5-17/h2-5,15H,6-14H2,1H3/t15-/m1/s1
23663994	6915(TTD)	InChI=1S/C25H32N2O5.Na/c1-2-3-6-13-26-24(30)19-15-31-25(27-19)23-18(20-10-11-21(23)32-20)14-17-8-5-4-7-16(17)9-12-22(28)29;/h4-5,7-8,15,18,20-21,23H,2-3,6,9-14H2,1H3,(H,26,30)(H,28,29);/q;+1/p-1/t18-,20-,21+,23-;/m0./s1
46936193	8644(DrugBank)	InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m0/s1
21070	2100(KEGG)|2099(KEGG)	InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1
151075	5742(DrugBank,KEGG)|5743(DrugBank,KEGG)	InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)
6992039	4953(DrugBank)	InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1
2968	1135(DrugBank,TTD)|43(DrugBank)	InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
2092	147(DrugBank,KEGG)|148(DrugBank,KEGG)|3757(DrugBank)|146(DrugBank,KEGG,TTD)	InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)
46936994	6035(DrugBank)	InChI=1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12+,13+,16+,17+/m0/s1
46936213	15(DrugBank)	InChI=1S/C36H54N9O17P3S/c1-36(2,31(49)34(50)40-13-11-27(47)39-14-16-66-15-6-5-9-26(46)38-12-10-22-17-41-24-8-4-3-7-23(22)24)19-59-65(56,57)62-64(54,55)58-18-25-30(61-63(51,52)53)29(48)35(60-25)45-21-44-28-32(37)42-20-43-33(28)45/h3-4,7-8,17,20-21,25,29-31,35,41,48-49H,5-6,9-16,18-19H2,1-2H3,(H,38,46)(H,39,47)(H,40,50)(H,54,55)(H,56,57)(H2,37,42,43)(H2,51,52,53)/t25-,29+,30-,31-,35+/m0/s1
5328127	3091(TTD)	InChI=1S/C20H24N6O3/c1-20(2,3)26-19(27)25-17-15(8-12-10-22-18(21)24-16(12)23-17)11-6-13(28-4)9-14(7-11)29-5/h6-10H,1-5H3,(H4,21,22,23,24,25,26,27)
9681	3351(KEGG)|3358(KEGG,TTD)|3352(KEGG)|3350(KEGG)|3356(KEGG)	InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1
5452	147(DrugBank)|148(DrugBank)|1813(DrugBank,KEGG)|3757(DrugBank)|3356(DrugBank)|1812(DrugBank)	InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
3899	1723(DrugBank,KEGG,TTD)|2185(DrugBank)|196(DrugBank)	InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18)
152688	7155(TTD)|7153(TTD)	InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/t18-,19+,20+,24+,27+,28+,29+,30+,31+,35+,39-,40-,42-/m1/s1
3961	185(DrugBank,KEGG,TTD)	InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
448668	7454(DrugBank)	InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1
92337	8517(DrugBank)	InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m1/s1
443980	2908(DrugBank,KEGG)|866(TTD)	InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1
24779745	5578(TTD)|5588(TTD)|5579(TTD)	InChI=1S/C25H22N6O2.C2H4O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4)
159594	1909(TTD)	InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
448503	5646(DrugBank)	InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1
44147413	2692(KEGG)	InChI=1S/C221H366N72O67S.C2H4O2/c1-25-28-30-53-163(308)260-145(92-120-54-58-122(299)59-55-120)198(343)255-116(21)179(324)276-150(96-169(316)317)199(344)256-117(22)180(325)291-172(111(16)26-2)214(359)284-147(91-119-43-31-29-32-44-119)206(351)293-174(118(23)298)215(360)285-149(95-162(230)307)205(350)289-155(104-297)210(355)280-146(93-121-56-60-123(300)61-57-121)203(348)267-130(51-41-83-248-220(240)241)186(331)266-126(46-34-36-78-223)197(342)290-171(110(14)15)212(357)283-141(87-106(6)7)183(328)252-100-166(311)258-133(63-70-157(225)302)190(335)278-144(90-109(12)13)202(347)288-152(101-294)208(353)257-115(20)178(323)262-128(49-39-81-246-218(236)237)185(330)265-125(45-33-35-77-222)189(334)277-143(89-108(10)11)201(346)279-142(88-107(8)9)200(345)272-137(66-73-160(228)305)195(340)282-151(97-170(318)319)207(352)292-173(112(17)27-3)213(358)274-139(76-85-361-24)196(341)287-153(102-295)209(354)268-131(52-42-84-249-221(242)243)187(332)270-135(64-71-158(226)303)192(337)269-132(62-69-156(224)301)182(327)251-99-165(310)259-134(67-74-167(312)313)191(336)286-154(103-296)211(356)281-148(94-161(229)306)204(349)273-136(65-72-159(227)304)193(338)271-138(68-75-168(314)315)194(339)264-124(47-37-79-244-216(232)233)181(326)250-98-164(309)253-113(18)176(321)261-127(48-38-80-245-217(234)235)184(329)254-114(19)177(322)263-129(50-40-82-247-219(238)239)188(333)275-140(175(231)320)86-105(4)5;1-2(3)4/h28-32,43-44,54-61,105-118,124-155,171-174,294-300H,25-27,33-42,45-53,62-104,222-223H2,1-24H3,(H2,224,301)(H2,225,302)(H2,226,303)(H2,227,304)(H2,228,305)(H2,229,306)(H2,230,307)(H2,231,320)(H,250,326)(H,251,327)(H,252,328)(H,253,309)(H,254,329)(H,255,343)(H,256,344)(H,257,353)(H,258,311)(H,259,310)(H,260,308)(H,261,321)(H,262,323)(H,263,322)(H,264,339)(H,265,330)(H,266,331)(H,267,348)(H,268,354)(H,269,337)(H,270,332)(H,271,338)(H,272,345)(H,273,349)(H,274,358)(H,275,333)(H,276,324)(H,277,334)(H,278,335)(H,279,346)(H,280,355)(H,281,356)(H,282,340)(H,283,357)(H,284,359)(H,285,360)(H,286,336)(H,287,341)(H,288,347)(H,289,350)(H,290,342)(H,291,325)(H,292,352)(H,293,351)(H,312,313)(H,314,315)(H,316,317)(H,318,319)(H4,232,233,244)(H4,234,235,245)(H4,236,237,246)(H4,238,239,247)(H4,240,241,248)(H4,242,243,249);1H3,(H,3,4)/b30-28+;/t111-,112-,113-,114-,115-,116-,117-,118+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,171-,172-,173-,174-;/m0./s1
25147495	6035(DrugBank)	InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1
121587	43(KEGG)	InChI=1S/C17H21NO3.BrH/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17;/h3-6,12,14,19H,7-10H2,1-2H3;1H/t12-,14-,17-;/m0./s1
5287525	7046(DrugBank)	InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3
5749	1128(DrugBank,TTD)	InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1
766948	5602(DrugBank)	InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
4616	2561(DrugBank,KEGG)|200959(DrugBank)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|55879(DrugBank,KEGG)|2569(DrugBank)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2558(DrugBank,KEGG)|2567(DrugBank,KEGG)|2564(DrugBank,KEGG)|2554(DrugBank,KEGG)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)	InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
50294	57105(DrugBank)|3320(DrugBank)|10800(DrugBank)|2357(DrugBank)|5729(DrugBank)	InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
6914627	5972(DrugBank)	InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
9884807	3630(TTD)	InChI=1S/C14H22N4O2.2ClH/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18;;/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17);2*1H
2605	5916(DrugBank)	InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)
16223963	1268(TTD)	InChI=1S/C25H25Cl2N7O.ClH/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27;/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35);1H
443870	1813(KEGG)	InChI=1S/C22H26FNO2.ClH/c1-17-4-8-19(9-5-17)22(26)12-15-24(16-13-22)14-2-3-21(25)18-6-10-20(23)11-7-18;/h4-11,26H,2-3,12-16H2,1H3;1H
2730282	7298(DrugBank)	InChI=1S/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)
77022	125(DrugBank)|124(DrugBank)|126(DrugBank)	InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
197083	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C21H29NO.C3H6O3/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;1-2(4)3(5)6/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;2,4H,1H3,(H,5,6)
6623	2104(DrugBank)	InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
9796068	142(TTD)	InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
66062	1813(KEGG)	InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H
6918191	1588(KEGG)	InChI=1S/C16H13ClN6/c1-22-15-8-12(4-7-14(15)20-21-22)16(23-10-18-9-19-23)11-2-5-13(17)6-3-11/h2-10,16H,1H3/t16-/m0/s1
9821178	5142(DrugBank)	InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)
4038	81579(KEGG)|5742(KEGG)|64600(KEGG)|50487(KEGG)|84647(KEGG)|391013(KEGG)|5322(KEGG)|30814(KEGG)|8399(KEGG)|5320(KEGG)|5743(KEGG)|26279(KEGG)|5319(KEGG)	InChI=1S/C14H11Cl2NO2.Na/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19;/h2-7,17H,1H3,(H,18,19);/q;+1/p-1
446313	8856(DrugBank)	InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
46936677	5644(DrugBank)	InChI=1S/C17H18N8O.Zn/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17;/h1-6,14-15H,18-21H2,(H2,22,23,24,25,26);/p-1
445642	1230(TTD)	InChI=1S/C43H69NO13/c1-10-29-18-23(2)37(48)24(3)19-35(54-8)39-36(55-9)20-26(5)43(52,57-39)40(49)41(50)44-16-12-11-13-30(44)42(51)56-38(27(6)32(46)22-33(29)47)25(4)17-28-14-15-31(45)34(21-28)53-7/h17-18,24,26-32,34-39,45-46,48,52H,10-16,19-22H2,1-9H3/b23-18+,25-17+/t24-,26-,27-,28+,29-,30+,31-,32+,34-,35+,36+,37-,38-,39-,43-/m1/s1
9853902	4282(TTD)	InChI=1S/C23H21F7N4O3.C15H19N5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18;1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35);3-4,7-8,10-11,17H,5-6,9H2,1-2H3/t12-,19+,20-;/m1./s1
446056	1357(DrugBank)	InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m0/s1
23724849	2475(KEGG)	InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40?,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
445966	1017(DrugBank)	InChI=1S/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1
448610	5328(DrugBank)	InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)
59768	153(DrugBank,KEGG,TTD)	InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3
61996	4985(DrugBank)|4988(DrugBank)|4986(DrugBank)	InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
23679632	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6329(KEGG)	InChI=1S/C15H12N2O2.Na/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10H,(H2,16,17,18,19);/q;+1/p-1
447315	54210(DrugBank)|1656(DrugBank)|55662(DrugBank)|528(DrugBank)|27087(DrugBank)	InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+
6914660	5787(DrugBank)	InChI=1S/C21H32N2O9S/c1-6-30-17(24)21(18(25)31-7-2,12-13-22-19(26)32-20(3,4)5)14-15-8-10-16(11-9-15)23-33(27,28)29/h8-11,23H,6-7,12-14H2,1-5H3,(H,22,26)(H,27,28,29)
121417	3269(KEGG)	InChI=1S/C19H24N2.ClH/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17;/h2-11,19H,12-16H2,1H3;1H
9797919	2321(DrugBank)	InChI=1S/C19H16ClN3O/c20-15-5-7-16(8-6-15)23-19(24)17-3-1-2-4-18(17)22-13-14-9-11-21-12-10-14/h1-12,22H,13H2,(H,23,24)
3038	763(KEGG)|762(DrugBank,KEGG)|771(KEGG)|23632(KEGG)|767(KEGG)|761(KEGG)|760(DrugBank,KEGG)|759(DrugBank,KEGG)|11238(KEGG)|377677(KEGG)|765(KEGG)|766(DrugBank,KEGG)|768(KEGG)	InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)
448258	10062(DrugBank)|6257(DrugBank)	InChI=1S/C23H28N2O4/c1-14-11-15(2)13-17(12-14)22(27)25(23(4,5)6)24-21(26)18-7-8-19-20(16(18)3)29-10-9-28-19/h7-8,11-13H,9-10H2,1-6H3,(H,24,26)
3290	1128(DrugBank,KEGG,TTD)|116443(DrugBank)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(DrugBank,KEGG)	InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
15052414	2908(KEGG)	InChI=1S/C26H38O5S/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1
46936422	2936(DrugBank)	InChI=1S/C34H66N12O10S2/c35-11-1-3-13-39-15-5-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-6-16-40-14-4-2-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/t23-,24+,25-,26-/m1/s1
150762	778(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)	InChI=1S/C35H38N4O6.2ClH/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27;;/h4-16,23,32-33,36H,17-22H2,1-3H3;2*1H
9933197	11096(DrugBank)	InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
2196	2891(DrugBank)|1813(DrugBank)|2892(DrugBank)|3356(DrugBank)	InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3
11674979	2260(DrugBank)	InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11H,1H3,(H,24,25)
2662	5170(DrugBank)|5743(DrugBank,KEGG,TTD)	InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
71471	154(KEGG)	InChI=1S/C11H17NO.ClH/c1-4-10(12-2)9-7-5-6-8-11(9)13-3;/h5-8,10,12H,4H2,1-3H3;1H
30843	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C23H26N2O2/c26-21-11-14-23(22(27)24-21,19-9-5-2-6-10-19)20-12-15-25(16-13-20)17-18-7-3-1-4-8-18/h1-10,20H,11-17H2,(H,24,26,27)/t23-/m1/s1
71349	6752(TTD)	InChI=1S/C54H69N11O10S2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74)
11696113	5566(DrugBank)|5569(DrugBank)	InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
152946	7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
3034010	5407(KEGG)|81579(KEGG)|5408(KEGG)|5406(DrugBank,KEGG)|64600(KEGG)|50487(KEGG)|84647(KEGG)|391013(KEGG)|8513(DrugBank)|5322(KEGG)|2194(DrugBank)|1056(KEGG)|30814(KEGG)|8399(KEGG)|5320(KEGG)|26279(KEGG)|5319(KEGG)	InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
9373	4129(KEGG)|4128(KEGG)	InChI=1S/C11H13N.ClH/c1-3-9-12(2)10-11-7-5-4-6-8-11;/h1,4-8H,9-10H2,2H3;1H
24772180	6869(TTD)|6865(TTD)	InChI=1S/C27H25Cl2F6N3O3/c1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40/h5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39)/b8-6+/t19-,22?/m0/s1
39507	2908(DrugBank)	InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17?,18?,19+,21?,22+,23+,24-/m1/s1
5755	2908(DrugBank,KEGG)|866(TTD)	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
4747355	1803(DrugBank)	InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1
449088	1017(DrugBank)	InChI=1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)
11653652	673(DrugBank)	InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+
6323526	1990(DrugBank)	InChI=1S/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/t11-,13-/m1/s1
22524583	4842(DrugBank)	InChI=1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1
55283	1595(DrugBank)	InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
941651	1813(DrugBank,KEGG)|3356(DrugBank)|1812(DrugBank,KEGG)	InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3/b19-8-
46937046	5144(DrugBank)	InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1
2266	7299(DrugBank)|6716(DrugBank)|6718(DrugBank)	InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)
5284587	2908(KEGG)	InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1
37368	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/C21H23ClFN3O.ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H
6102690	2100(DrugBank)|8648(DrugBank)	InChI=1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H
24776445	6608(KEGG,TTD)	InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
46174111	1910(KEGG)|1909(KEGG)	InChI=1S/C18H15ClN2O6S2.Na/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;/h3-5,7,21H,6,8H2,1-2H3;
4564	890(DrugBank)|1017(DrugBank)	InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
6444556	3269(KEGG)	InChI=1S/C26H28N2.2ClH/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;;/h1-17,26H,18-22H2;2*1H/b13-10+;;
60853	3358(KEGG)|1813(KEGG)|3357(KEGG)|3356(KEGG)	InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2
11972575	4128(DrugBank)	InChI=1S/C21H21F2N3O7/c22-15-7-13(26-9-14(33-21(26)30)11-31-18-3-6-32-24-18)8-16(23)19(15)12-1-4-25(5-2-12)20(29)17(28)10-27/h1,3,6-8,14,17,27-28H,2,4-5,9-11H2
25229552	2645(DrugBank)	InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)
44564107	338(KEGG)	InChI=1S/C230H324N67O122P19S19.19Na/c1-97-55-278(217(309)256-177(97)231)141-45-131(112(400-141)70-381-422(327,328)442-136-50-146(283-66-108(12)196(302)275-228(283)320)406-118(136)76-387-427(337,338)448-140-54-150(294-93-253-154-191(294)266-214(243)270-200(154)306)409-120(140)78-389-428(339,340)446-138-52-148(292-91-250-151-186(240)246-89-248-188(151)292)407-121(138)79-390-430(343,344)450-169-124(413-204(160(169)373-37-27-363-17)286-59-101(5)181(235)260-221(286)313)83-394-435(353,354)455-174-128(417-209(165(174)378-42-32-368-22)291-68-110(14)198(304)277-230(291)322)87-396-434(351,352)453-172-126(415-207(163(172)376-40-30-366-20)289-62-104(8)184(238)263-224(289)316)85-395-433(349,350)452-171-123(412-206(162(171)375-39-29-365-19)288-61-103(7)183(237)262-223(288)315)82-393-432(347,348)449-168-111(69-298)410-211(159(168)372-36-26-362-16)296-95-254-155-192(296)267-215(244)271-201(155)307)439-420(323,324)384-74-117-137(51-147(405-117)284-67-109(13)197(303)276-229(284)321)444-425(333,334)388-77-119-139(53-149(408-119)293-92-252-153-190(293)265-213(242)269-199(153)305)447-426(335,336)386-71-113-132(46-142(401-113)279-56-98(2)178(232)257-218(279)310)440-421(325,326)383-73-115-135(49-145(403-115)282-65-107(11)195(301)274-227(282)319)443-424(331,332)385-75-116-134(48-144(404-116)281-64-106(10)194(300)273-226(281)318)441-423(329,330)382-72-114-133(47-143(402-114)280-57-99(3)179(233)258-219(280)311)445-429(341,342)392-81-129-176(167(380-44-34-370-24)212(419-129)297-96-255-156-193(297)268-216(245)272-202(156)308)457-438(359,360)398-86-127-173(164(377-41-31-367-21)208(416-127)290-63-105(9)185(239)264-225(290)317)454-436(355,356)399-88-130-175(166(379-43-33-369-23)210(418-130)295-94-251-152-187(241)247-90-249-189(152)295)456-437(357,358)397-84-125-170(161(374-38-28-364-18)205(414-125)287-60-102(6)182(236)261-222(287)314)451-431(345,346)391-80-122-157(299)158(371-35-25-361-15)203(411-122)285-58-100(4)180(234)259-220(285)312;;;;;;;;;;;;;;;;;;;/h55-68,89-96,111-150,157-176,203-212,298-299H,25-54,69-88H2,1-24H3,(H,323,324)(H,325,326)(H,327,328)(H,329,330)(H,331,332)(H,333,334)(H,335,336)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H2,231,256,309)(H2,232,257,310)(H2,233,258,311)(H2,234,259,312)(H2,235,260,313)(H2,236,261,314)(H2,237,262,315)(H2,238,263,316)(H2,239,264,317)(H2,240,246,248)(H2,241,247,249)(H,273,300,318)(H,274,301,319)(H,275,302,320)(H,276,303,321)(H,277,304,322)(H3,242,265,269,305)(H3,243,266,270,306)(H3,244,267,271,307)(H3,245,268,272,308);;;;;;;;;;;;;;;;;;;/q;19*+1/p-19/t111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122+,123-,124-,125+,126-,127+,128-,129-,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,157+,158+,159-,160-,161+,162-,163-,164+,165-,166+,167-,168-,169-,170+,171-,172-,173+,174-,175+,176-,203+,204-,205+,206-,207-,208+,209-,210+,211-,212-;;;;;;;;;;;;;;;;;;;/m1.................../s1
66061	1131(KEGG)	InChI=1S/C20H28N2O3.ClH/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17;/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3;1H
5887	1813(KEGG)	InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H
65063	7298(DrugBank)	InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
445936	325(DrugBank)	InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1
6691	79001(TTD)	
447362	2159(DrugBank)	InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)
46936249	3479(DrugBank)|5465(DrugBank)	InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23+,24+,25+,26+,27+,28+,29-,30-,31-,33-,34-,35+,36+,37+,38+,41+,42-/m1/s1
447835	5742(DrugBank)	InChI=1S/C19H16INO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
4060	6323(KEGG)|6331(DrugBank,KEGG,TTD)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6329(KEGG)	InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)
5287459	1723(DrugBank)	InChI=1S/C20H15NO3/c21-19(22)17-10-16(11-18(12-17)20(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-12H,(H2,21,22)(H,23,24)
6102708	6868(DrugBank)	InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
5729339	890(DrugBank)|1017(DrugBank)	InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7-
2154	1719(TTD)|64146(TTD)	InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)
6435415	1800(DrugBank,TTD)	InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11+/m1/s1
4369080	4314(DrugBank)	InChI=1S/C13H10F5N5O2S2/c1-19-10(24)4(20-11(25)21-12-22-23-13(26)27-12)2-3-5(14)7(16)9(18)8(17)6(3)15/h4H,2H2,1H3,(H,19,24)(H,23,26)(H2,20,21,22,25)/t4-/m0/s1
4171	154(DrugBank)|153(DrugBank,KEGG,TTD)	InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
441414	147(KEGG)|151(KEGG)|148(KEGG)|150(KEGG)|152(KEGG)|146(KEGG)	InChI=1S/C9H13NO2.C4H6O6/c1-6(10)9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-6,9,11-12H,10H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t6-,9-;1-,2-/m01/s1
229295	5241(KEGG)	InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1
23676207	5739(TTD)	InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;
1150567	43(DrugBank)	InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1
5358907	6530(KEGG)	InChI=1S/C16H18N2.C4H4O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
5284596	1385(DrugBank)|7099(DrugBank)|4985(DrugBank,KEGG)|4988(DrugBank,KEGG,TTD)|4986(DrugBank,KEGG)|2099(DrugBank)	InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
24892848	1144(KEGG)|1146(KEGG)|1140(KEGG)|1134(KEGG)|1145(KEGG)	InChI=1S/C39H45N2O6/c1-40-16-14-26-21-33(43-5)35-23-29(26)30(40)18-24-8-11-28(12-9-24)46-39-37-27(22-36(44-6)38(39)45-7)15-17-41(2,3)31(37)19-25-10-13-32(42-4)34(20-25)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/t30-,31+/m0/s1
445154	1457(DrugBank)|5742(DrugBank)|23411(TTD)|4835(DrugBank)|5743(DrugBank)	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
656664	170572(KEGG)|9177(KEGG)|200909(KEGG)|285242(KEGG)|3359(KEGG)	InChI=1S/C17H20N2O2.ClH/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2-5,10-13,18H,6-9H2,1H3;1H/t11-,12+,13?;
11516136	1803(DrugBank)	InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1
4086	154(DrugBank,KEGG,TTD)	InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3
16758226	2100(DrugBank)	InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1
4369567	1066(DrugBank)	InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1
44176354	1357(DrugBank)	InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1
4362	1178(DrugBank)	InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
27881	5742(KEGG)|5743(KEGG)	InChI=1S/3C14H10F3NO2.Al/c3*15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20;/h3*1-8,18H,(H,19,20);/q;;;+3/p-3
44290284	4988(TTD)	InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26-,27-,28+,29?/m1/s1
24779675	1457(DrugBank)	InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)
11540687	6714(KEGG)|25(KEGG)|3815(KEGG)|5159(KEGG)|1969(KEGG)	InChI=1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2
164521	3269(TTD)	InChI=1S/C21H25ClN2O3.C6H6O3S/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26;7-10(8,9)6-4-2-1-3-5-6/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26);1-5H,(H,7,8,9)/t21-;/m0./s1
5287494	4842(DrugBank)|4843(DrugBank)	InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1
40326	6323(DrugBank)	InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3
20689	590(DrugBank)	InChI=1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
15942652	1017(DrugBank)	InChI=1S/C19H17NO7S/c1-10-7-12-16(23)17(24)18(11-3-4-14(21)15(22)9-11)27-19(12)13(8-10)20-5-2-6-28(20,25)26/h3-4,7-9,21-22,24H,2,5-6H2,1H3
11167118	3791(DrugBank)	InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)
77995	6532(KEGG)	InChI=1S/C20H21FN2O.BrH/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;/h4-9,12H,3,10-11,14H2,1-2H3;1H
10249182	1017(DrugBank)	InChI=1S/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2
5073	3358(DrugBank)|1815(DrugBank)|3352(DrugBank)|147(DrugBank,KEGG)|3350(DrugBank)|1814(DrugBank)|151(DrugBank)|148(DrugBank,KEGG)|150(DrugBank)|152(DrugBank)|1813(DrugBank,KEGG,TTD)|146(KEGG)|3356(DrugBank,KEGG)|1812(DrugBank)|3269(DrugBank)	InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
10972974	7384(DrugBank)	InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1
51151	7155(TTD)|7153(TTD)	InChI=1S/C22H28N4O6.2C2H4O2/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;2*1-2(3)4/h1-4,23-30H,5-12H2;2*1H3,(H,3,4)
46936964	2272(DrugBank)	InChI=1S/C21H29N10O14P3S/c22-16-10-18(26-3-24-16)30(5-28-10)20-14(34)12(32)8(43-20)1-41-46(36,37)7-47(38,39)45-48(40,49)42-2-9-13(33)15(35)21(44-9)31-6-29-11-17(23)25-4-27-19(11)31/h3-6,8-9,12-15,20-21,32-35H,1-2,7H2,(H,36,37)(H,38,39)(H,40,49)(H2,22,24,26)(H2,23,25,27)/t8-,9-,12-,13-,14+,15+,20+,21+,48?/m0/s1
5880	6822(DrugBank)|51170(DrugBank)	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
448580	6010(DrugBank)	InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
23724885	5142(TTD)|5143(TTD)|5144(TTD)|5141(TTD)	InChI=1S/C15H28N4O4.3H2O/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23;;;/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19);3*1H2/t9-,10+,11?,12-,13?;;;/m0.../s1
24779677	1457(DrugBank)	InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)
448043	5566(DrugBank)|6093(DrugBank)|5569(DrugBank)	InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
4369343	331(DrugBank)	InChI=1S/C25H38N4O3/c1-16(26-5)22(30)28-21(25(2,3)4)24(32)29-15-9-14-20(29)23(31)27-19-13-8-11-17-10-6-7-12-18(17)19/h6-7,10,12,16,19-21,26H,8-9,11,13-15H2,1-5H3,(H,27,31)(H,28,30)/t16-,19+,20-,21+/m0/s1
4912	8647(TTD)	InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
23724784	4129(KEGG)|4128(KEGG)	InChI=1S/2C9H11N.H2O4S/c2*10-9-6-8(9)7-4-2-1-3-5-7;1-5(2,3)4/h2*1-5,8-9H,6,10H2;(H2,1,2,3,4)/t2*8?,9-;/m11./s1
10909430	3416(TTD)	InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1
2441	2561(DrugBank,KEGG)|200959(DrugBank)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|55879(DrugBank,KEGG)|2569(DrugBank)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2558(DrugBank,KEGG)|2567(DrugBank,KEGG)|2564(DrugBank,KEGG)|2554(DrugBank,KEGG)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)	InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
5326978	1457(DrugBank)	InChI=1S/C10H7Br4N3/c1-16-2-3-17-9-7(14)5(12)4(11)6(13)8(9)15-10(16)17/h2-3H2,1H3
5171	1432(DrugBank)	InChI=1S/C18H16FN3/c19-16-5-3-14(4-6-16)17-18(15-7-9-20-10-8-15)22(12-21-17)11-13-1-2-13/h3-10,12-13H,1-2,11H2
6918523	8654(DrugBank,TTD)	InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)
7156967	6010(DrugBank)	InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3/t6-,7-/m0/s1
16741245	5163(DrugBank)	InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1
9084	6388(DrugBank)	InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
449127	2147(DrugBank)	InChI=1S/C9H8ClN3S/c1-14-9-11-8(12-13-9)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,11,12,13)
448978	32(DrugBank)	InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/t9-/m1/s1
444894	108(DrugBank)|2778(DrugBank)|111(DrugBank)	InChI=1S/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1
11955614	10846(DrugBank)	InChI=1S/C22H21N5O3/c1-28-19-9-15-18(10-20(19)29-2)24-13-25-22(15)27-8-7-14(12-27)30-21-11-23-16-5-3-4-6-17(16)26-21/h3-6,9-11,13-14H,7-8,12H2,1-2H3/t14-/m1/s1
17754166	10863(DrugBank)	InChI=1S/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m1/s1
21307	6389(DrugBank)	InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
63951	154(TTD)	InChI=1S/C21H24N2O4.ClH/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21;/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26);1H/t13-,19+;/m1./s1
5462351	2905(KEGG)|2903(KEGG)|2902(KEGG)|2904(KEGG)|2906(KEGG)	InChI=1S/C18H25NO.BrH.H2O/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;;/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1H;1H2/t15-,17+,18+;;/m1../s1
39941	240(KEGG)|38(TTD)	InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)
96	2184(DrugBank)	InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
132969	886(TTD)	InChI=1S/C45H56N8O13S3/c1-46-35(21-27-9-5-4-6-10-27)43(60)53-45(62)37(24-40(56)57)52-42(59)34(18-20-68-3)51-44(61)36(23-29-25-47-32-12-8-7-11-31(29)32)50-39(55)26-48-41(58)33(17-19-67-2)49-38(54)22-28-13-15-30(16-14-28)66-69(63,64)65/h4-16,25,33-37,46-47H,17-24,26H2,1-3H3,(H,48,58)(H,49,54)(H,50,55)(H,51,61)(H,52,59)(H,56,57)(H,53,60,62)(H,63,64,65)/t33-,34-,35-,36-,37-/m0/s1
6726	6783(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3
1667	1728(DrugBank)	InChI=1S/C15H18N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h7,18-19H,2-6,8H2,1H3
66063	3269(KEGG)	InChI=1S/C19H23NO.ClH/c1-20-14-12-18(13-15-20)21-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-19H,12-15H2,1H3;1H
71733	155(DrugBank)|154(DrugBank)|153(DrugBank)	InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3
447959	1017(DrugBank)	InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)
9908	79001(TTD)	
447297	1562(DrugBank)	InChI=1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3
6918801	3065(TTD)	InChI=1S/C18H20N2O3/c1-12(2)16(13-6-4-3-5-7-13)18(22)19-15-10-8-14(9-11-15)17(21)20-23/h3-12,16,23H,1-2H3,(H,19,22)(H,20,21)
24847878	2908(TTD)	InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17?,19+,21+,24+,25+,26+,27+/m1/s1
9916058	1000(TTD)	InChI=1S/C22H34N8O6S2/c1-10(2)17-22(36)29-15(18(23)32)7-37-38-8-16(27-12(4)31)21(35)28-14(5-13-6-24-9-25-13)20(34)26-11(3)19(33)30-17/h6,9-11,14-17H,5,7-8H2,1-4H3,(H2,23,32)(H,24,25)(H,26,34)(H,27,31)(H,28,35)(H,29,36)(H,30,33)/t11-,14-,15-,16-,17-/m0/s1
1396	5743(DrugBank)	InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
11658860	3358(TTD)	InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3/t8-/m0/s1
441274	4988(KEGG)	InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H/t18-,22-;/m0./s1
5327130	1017(DrugBank)	InChI=1S/C18H14BrN5/c19-15-3-1-2-14(10-15)16-11-18(24-17(23-16)6-9-22-24)21-12-13-4-7-20-8-5-13/h1-11H,12H2,(H,21,22,23)/p+1
656989	3558(DrugBank)	InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1
446054	1357(DrugBank)	InChI=1S/C10H12N2O3/c11-10(15)12-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H3,11,12,15)/t8-/m0/s1
11545694	3290(DrugBank)	InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)
91867	126(DrugBank)	InChI=1S/C7H6F2O/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
123879	6915(TTD)	InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
5596	1128(DrugBank)	InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1
16666	8989(DrugBank,TTD)|79054(DrugBank,TTD)|162514(DrugBank)|4986(DrugBank)	InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
448718	435(DrugBank)	InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6+/m0/s1
4097	1128(DrugBank)|3274(DrugBank)	InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1
439213	4318(DrugBank)|4791(DrugBank)|3458(DrugBank)|7124(DrugBank)	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1
3241	3274(DrugBank)|148(DrugBank)|150(DrugBank)|3363(DrugBank)|3356(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)
44146714	3643(KEGG,TTD)	InChI=1S/C267H404N72O78S6/c1-29-137(23)212(330-199(355)109-269)260(412)334-211(136(21)22)256(408)305-166(79-86-206(365)366)226(378)298-163(75-82-196(273)352)230(382)326-190-122-421-422-123-191-251(403)322-185(117-341)249(401)312-170(94-129(7)8)234(386)313-176(101-146-57-65-152(346)66-58-146)237(389)299-161(73-80-194(271)350)227(379)308-169(93-128(5)6)232(384)301-165(78-85-205(363)364)229(381)320-182(107-197(274)353)244(396)316-178(103-148-61-69-154(348)70-62-148)240(392)325-188(222(374)290-115-207(367)368)120-418-420-121-189(221(373)288-112-200(356)294-160(76-83-203(359)360)225(377)297-157(53-42-88-284-265(276)277)219(371)287-113-201(357)295-174(99-144-48-36-32-37-49-144)236(388)315-175(100-145-50-38-33-39-51-145)239(391)317-179(104-149-63-71-155(349)72-64-149)247(399)338-216(142(28)345)263(415)339-91-45-56-193(339)254(406)302-158(52-40-41-87-268)231(383)336-214(140(26)343)261(413)303-159(54-43-89-285-266(278)279)224(376)306-167(264(416)417)55-44-90-286-267(280)281)328-258(410)210(135(19)20)333-245(397)172(96-131(11)12)310-238(390)177(102-147-59-67-153(347)68-60-147)314-233(385)168(92-127(3)4)307-217(369)139(25)293-223(375)164(77-84-204(361)362)304-255(407)209(134(17)18)332-246(398)173(97-132(13)14)311-242(394)181(106-151-111-283-126-292-151)319-248(400)184(116-340)296-202(358)114-289-220(372)187(119-419-423-124-192(327-252(190)404)253(405)337-215(141(27)344)262(414)323-186(118-342)250(402)335-213(138(24)30-2)259(411)329-191)324-235(387)171(95-130(9)10)309-241(393)180(105-150-110-282-125-291-150)318-228(380)162(74-81-195(272)351)300-243(395)183(108-198(275)354)321-257(409)208(133(15)16)331-218(370)156(270)98-143-46-34-31-35-47-143/h31-39,46-51,57-72,110-111,125-142,156-193,208-216,340-349H,29-30,40-45,52-56,73-109,112-124,268-270H2,1-28H3,(H2,271,350)(H2,272,351)(H2,273,352)(H2,274,353)(H2,275,354)(H,282,291)(H,283,292)(H,287,371)(H,288,373)(H,289,372)(H,290,374)(H,293,375)(H,294,356)(H,295,357)(H,296,358)(H,297,377)(H,298,378)(H,299,389)(H,300,395)(H,301,384)(H,302,406)(H,303,413)(H,304,407)(H,305,408)(H,306,376)(H,307,369)(H,308,379)(H,309,393)(H,310,390)(H,311,394)(H,312,401)(H,313,386)(H,314,385)(H,315,388)(H,316,396)(H,317,391)(H,318,380)(H,319,400)(H,320,381)(H,321,409)(H,322,403)(H,323,414)(H,324,387)(H,325,392)(H,326,382)(H,327,404)(H,328,410)(H,329,411)(H,330,355)(H,331,370)(H,332,398)(H,333,397)(H,334,412)(H,335,402)(H,336,383)(H,337,405)(H,338,399)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,416,417)(H4,276,277,284)(H4,278,279,285)(H4,280,281,286)/t137-,138-,139-,140+,141+,142+,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,208-,209-,210-,211-,212-,213-,214-,215-,216-/m0/s1
448661	5770(DrugBank)	InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)
4634231	1457(DrugBank)	InChI=1S/C14H7NO6/c16-8-3-1-2-6-10(8)14(19)12-9(17)5-4-7(15(20)21)11(12)13(6)18/h1-5,16-17H
1548955	2099(TTD)	InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25-
44246743	4988(TTD)|4986(TTD)	InChI=1S/C27H29N5O3.ClH/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13;/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30);1H/t20-,24?,26+,27-;/m1./s1
9917021	6869(TTD)	InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1
6420152	23205(DrugBank)	InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3H,4H2,(H,12,14)/b10-9+
24971312	1017(DrugBank)	InChI=1S/C10H10ClN5/c1-6(2)14-9-3-8(11)15-10-7(4-12)5-13-16(9)10/h3,5-6,14H,1-2H3
5186	3065(TTD)	InChI=1S/C18H18N2O4/c21-15(19-24)10-2-1-3-11-20-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(20)23/h4-9,24H,1-3,10-11H2,(H,19,21)
5287418	3156(DrugBank)	InChI=1S/C24H28FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-10,15,18-19,27-28H,11-14H2,1-2H3,(H,29,30)/t18-,19-/m1/s1
10198228	1803(DrugBank)	InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1
5284549	763(KEGG)|762(KEGG)|771(KEGG)|23632(KEGG)|767(KEGG)|761(KEGG)|760(KEGG,TTD)|759(KEGG)|11238(KEGG)|377677(KEGG)|765(KEGG)|766(KEGG)|768(KEGG)	InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
5289459	1990(DrugBank)	InChI=1S/C19H22F3N5O5S/c1-10(2)15(16(29)19(20,21)22)25-14(28)9-27-17(11-4-6-12(23)7-5-11)24-8-13(18(27)30)26-33(3,31)32/h4-8,10,15,26H,9,23H2,1-3H3,(H,25,28)/t15-/m0/s1
5284555	2100(DrugBank)|2099(DrugBank)	InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1
23697158	2920(TTD)	InChI=1S/C19H17ClN2O3.Na/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24;/h4-11,23H,3H2,1-2H3;/q;+1/p-1
9841667	3579(TTD)	InChI=1S/C14H9BrN6O/c15-9-3-1-2-4-10(9)17-14(22)18-11-6-5-8(7-16)12-13(11)20-21-19-12/h1-6H,(H2,17,18,22)(H,19,20,21)
46936227	4153(DrugBank)	InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m0/s1
3311	4842(DrugBank)	InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
5460307	4200(DrugBank)|2184(DrugBank)	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+
446752	1719(DrugBank)	InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)
444	6531(DrugBank)|1136(DrugBank)|6530(DrugBank)	InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
44137675	5294(TTD)	InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1
447268	4860(TTD)	InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
24360	7150(DrugBank)	InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1
46936352	3292(DrugBank)	InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25-,26-,27+,28+,31+,32-,33-,36-,37+/m1/s1
46936878	126(DrugBank)	InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15+,16+,17-,21+/m0/s1
5289086	10988(DrugBank)|23173(DrugBank)	InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1
688424	760(DrugBank)	InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)/t14-/m0/s1
16113377	1017(DrugBank)	InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1
5288332	2147(DrugBank)	InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25?,26?,28-,29+,30+,31-/m0/s1
5484366	4988(KEGG)	InChI=1S/C19H21NO3.ClH/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20;/h2-6,12-13,15,18,21-22H,1,7-10H2;1H/t12-,13+,15-,18-,19-;/m0./s1
25322948	5577(DrugBank)|610(DrugBank)|5573(DrugBank)	InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6+,7+,10+/m1/s1
6221	7421(TTD)	InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/t21-,24+,25-,26+,27-/m1/s1
9549258	2159(DrugBank)	InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1
11221386	1436(DrugBank)	InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10,22H,1H3/b18-16+
5494425	3717(DrugBank)|7297(DrugBank)|1613(DrugBank)|3716(DrugBank)|3718(DrugBank)	InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
8068410	7442(TTD)	InChI=1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
10531	3351(DrugBank)|3352(DrugBank)|3350(KEGG)|147(KEGG)|148(KEGG)|150(DrugBank)|1813(KEGG)|146(KEGG)|3357(DrugBank)	InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1
5289339	5646(DrugBank)	InChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1
6140	10667(DrugBank)|2193(DrugBank)|10056(DrugBank)|6898(DrugBank)|5053(DrugBank)|7054(DrugBank,TTD)|23428(DrugBank)	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
439299	4048(DrugBank)	InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14+/m1/s1
155143	367(KEGG)	InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1
17758920	5770(DrugBank)	InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)
3518	6530(DrugBank)	InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)
5287739	51426(DrugBank)	InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1
23653508	1360(DrugBank)	InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1
82148	4544(DrugBank)|3358(DrugBank,KEGG)|4543(DrugBank,TTD)	InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
3343	155(DrugBank)|154(DrugBank,KEGG,TTD)|153(DrugBank)	InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3
4036	1268(TTD)	InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1
156126	84680(DrugBank)|259307(DrugBank)	InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m0/s1
3467	4036(DrugBank)|1719(DrugBank)	InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3
10348973	2798(TTD)	InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)
5287792	79784(DrugBank)	InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1
153311	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15?,16?/m1/s1
5311304	4985(TTD)|4988(KEGG)|4986(KEGG)	InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1
1190625	3832(DrugBank)	InChI=1S/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)
5280452	5743(TTD)	
2146	729230(TTD)|4843(DrugBank)	InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)
9966051	3350(KEGG)|170572(KEGG)|9177(KEGG)|200909(KEGG)|3363(KEGG)|285242(KEGG)|3359(KEGG)	InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
5282407	8912(KEGG)|8911(KEGG)|8913(KEGG)	InChI=1S/C26H26F2N2.2ClH/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21;;/h1-15,26H,16-20H2;2*1H/b7-4+;;
23724879	6532(KEGG)	InChI=1S/C21H23NO.ClH/c1-22(2)21(18-9-4-3-5-10-18)14-15-23-20-13-12-17-8-6-7-11-19(17)16-20;/h3-13,16,21H,14-15H2,1-2H3;1H/t21-;/m0./s1
46936260	3934(DrugBank)	InChI=1S/C36H55N5O12.Fe/c1-24(22-30(43)37-26-15-10-13-21-41(51)35(26)48)53-36(49)27(38-33(47)28-23-52-34(39-28)25-14-8-9-17-29(25)42)16-11-12-20-40(50)31(44)18-6-4-2-3-5-7-19-32(45)46;/h6,8-9,14,17-18,24,26-28,30-31,37,39,43-44,50-51H,2-5,7,10-13,15-16,19-23H2,1H3,(H,38,47)(H,45,46);/b18-6+,34-25?;/t24-,26+,27-,28+,30-,31-;/m0./s1
5284583	6323(TTD)	InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1
54900	2100(KEGG)|2099(KEGG)	InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H
16129665	6344(TTD)	InChI=1S/C130H219N43O42/c1-59(2)43-78(118(206)172-99(65(13)14)126(214)215)151-94(182)53-148-104(192)75(31-34-91(132)180)156-113(201)81(46-62(7)8)163-115(203)82(47-63(9)10)161-107(195)72(28-22-38-145-128(136)137)153-110(198)76(32-35-92(133)181)157-114(202)80(45-61(5)6)159-106(194)71(27-21-37-144-127(134)135)152-102(190)66(15)150-120(208)87(55-174)168-117(205)86(52-98(188)189)165-109(197)73(29-23-39-146-129(138)139)154-112(200)79(44-60(3)4)160-108(196)74(30-24-40-147-130(140)141)155-121(209)89(57-176)169-116(204)83(48-64(11)12)162-111(199)77(33-36-96(184)185)158-122(210)90(58-177)170-125(213)101(68(17)179)173-119(207)84(49-69-25-19-18-20-26-69)166-124(212)100(67(16)178)171-95(183)54-149-105(193)85(51-97(186)187)164-123(211)88(56-175)167-103(191)70(131)50-93-142-41-42-143-93/h18-20,25-26,41-42,59-68,70-90,99-101,174-179H,21-24,27-40,43-58,131H2,1-17H3,(H2,132,180)(H2,133,181)(H,142,143)(H,148,192)(H,149,193)(H,150,208)(H,151,182)(H,152,190)(H,153,198)(H,154,200)(H,155,209)(H,156,201)(H,157,202)(H,158,210)(H,159,194)(H,160,196)(H,161,195)(H,162,199)(H,163,203)(H,164,211)(H,165,197)(H,166,212)(H,167,191)(H,168,205)(H,169,204)(H,170,213)(H,171,183)(H,172,206)(H,173,207)(H,184,185)(H,186,187)(H,188,189)(H,214,215)(H4,134,135,144)(H4,136,137,145)(H4,138,139,146)(H4,140,141,147)
439202	4846(DrugBank)	InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
9571107	7155(TTD)|7153(TTD)	InChI=1S/C18H20FN5O4/c1-28-22-14-8-23(6-9(14)5-20)17-13(19)4-11-15(25)12(18(26)27)7-24(10-2-3-10)16(11)21-17/h4,7,9-10H,2-3,5-6,8,20H2,1H3,(H,26,27)/b22-14+
107882	1813(KEGG)|1812(KEGG)	InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1
4369101	760(DrugBank)	InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m1/s1
16122638	3832(DrugBank)	InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1
3676	6323(KEGG)|6331(DrugBank,KEGG)|6334(KEGG)|6335(DrugBank,KEGG)|6326(KEGG)|6328(KEGG)|11280(TTD)|6336(DrugBank,KEGG)|1956(DrugBank)|6329(KEGG)	InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
54369	1719(DrugBank)	InChI=1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
5289411	890(DrugBank)|1017(DrugBank)	InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23)
5289344	383(DrugBank)	InChI=1S/C5H14N2O4S2/c6-4(5(8)9)3-12-1-2-13(7,10)11/h4,10-11H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
11581936	10846(DrugBank)	InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
5281071	6273(DrugBank)|6284(DrugBank)|6285(DrugBank)|6283(DrugBank)|6271(DrugBank)|3269(DrugBank,TTD)	InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
126046	1636(DrugBank)|4311(DrugBank)	InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13?,14-,15-,16-/m0/s1
11234052	2260(TTD)|2321(TTD)	InChI=1S/C19H19FN4O3/c1-10-6-13-14(23-10)4-5-15(17(13)20)27-19-18-12(3)16(26-8-11(2)25)7-24(18)22-9-21-19/h4-7,9,11,23,25H,8H2,1-3H3/t11-/m1/s1
1712095	5142(KEGG)|5143(KEGG)|775(DrugBank)|5144(KEGG)|5141(DrugBank,KEGG)	InChI=1S/C24H31NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,13-16,25H,5-8,11-12H2,1-4H3/b20-13-
448994	1017(DrugBank)	InChI=1S/C22H23F4N5O2/c1-31(2)11-16(32)12-33-17-6-4-15(5-7-17)29-20-10-21(28-13-27-20)30-19-9-14(22(24,25)26)3-8-18(19)23/h3-10,13,16,32H,11-12H2,1-2H3,(H2,27,28,29,30)/t16-/m1/s1
447488	5644(DrugBank)	InChI=1S/C20H20ClN3O2/c21-15-10-16-11(8-14(15)20(22)23)9-17(24-16)13-6-3-7-18(19(13)25)26-12-4-1-2-5-12/h3,6-10,12,24-25H,1-2,4-5H2,(H3,22,23)
34328	4988(KEGG)	InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
46936354	3290(DrugBank)	InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23+,24+,27-,30-,31+,32+,33+,34+/m0/s1
4272	3615(TTD)	InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)
9066	3269(KEGG)	InChI=1S/C16H21N3.ClH/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;/h3-11H,12-14H2,1-2H3;1H
1758	760(DrugBank)	InChI=1S/C11H17N3O3S/c12-7-1-2-8-14-11(15)9-3-5-10(6-4-9)18(13,16)17/h3-6H,1-2,7-8,12H2,(H,14,15)(H2,13,16,17)
10184653	2064(KEGG,TTD)|1956(KEGG,TTD)	InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
46937168	1719(DrugBank)	InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1
60961	136(DrugBank,KEGG)|134(DrugBank,KEGG)|135(DrugBank,KEGG)|140(DrugBank,KEGG,TTD)	InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
60843	2618(DrugBank)|471(DrugBank)|7298(DrugBank)|1719(DrugBank)	InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m1/s1
57537	1815(DrugBank)|3350(DrugBank)|1816(DrugBank)|1814(DrugBank)|151(DrugBank)|1813(DrugBank)|1812(DrugBank)	InChI=1S/C19H25NOS/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21/h3-7,13,16,21H,2,8-12,14H2,1H3
46937155	836(DrugBank)	InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1
119570	1815(KEGG)|1814(KEGG,TTD)|1813(KEGG,TTD)	InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1
13266	5563(KEGG)|5562(KEGG)	InChI=1S/C10H15N5.ClH/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8;/h1-5H,6-7H2,(H6,11,12,13,14,15);1H
5287452	63036(DrugBank)	InChI=1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1
10836	147(TTD)|4129(DrugBank)|151(DrugBank)|6570(DrugBank)|150(DrugBank)|152(DrugBank)|6531(DrugBank,KEGG)|6532(DrugBank,KEGG)|4128(DrugBank)|134864(DrugBank)|6571(DrugBank)|6530(DrugBank,KEGG)	InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
23646721	5644(DrugBank)	InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,22-23H,6H2,(H3,20,21)(H,24,25)(H,27,28)/p-2/b17-10-/t9-/m1/s1
220010	7322(DrugBank)	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+
6081	147(KEGG)|148(KEGG)|146(KEGG)	InChI=1S/C11H17NO3.ClH/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3;/h4-7,11,13H,12H2,1-3H3;1H
92249	10105(DrugBank)|55869(DrugBank)	InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3
5310966	89832(DrugBank)|1139(DrugBank)|8973(DrugBank)|1137(DrugBank)|1136(DrugBank)	InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
4506	6323(DrugBank)|2561(DrugBank,KEGG)|200959(DrugBank)|2565(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|55879(DrugBank,KEGG)|2569(DrugBank)|2568(DrugBank,KEGG)|2556(DrugBank,KEGG)|2558(DrugBank,KEGG)|2567(DrugBank,KEGG)|2564(DrugBank,KEGG)|2554(DrugBank,KEGG,TTD)|2563(DrugBank,KEGG)|2562(DrugBank,KEGG)|2559(DrugBank,KEGG)|2560(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)	InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
6918314	3350(KEGG,TTD)|6532(KEGG,TTD)	InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
5358	3351(DrugBank,KEGG)|3352(DrugBank,KEGG,TTD)|3350(DrugBank)|3355(DrugBank)	InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3
16219944	147(KEGG)|148(KEGG)|146(KEGG)|3356(KEGG)|3269(KEGG)	InChI=1S/C22H22FN3O3.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
25249	367(KEGG)	InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1
46936612	5423(DrugBank)	InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7-/m1/s1
7019268	2911(DrugBank)	InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m1/s1
3038506	554(DrugBank)	InChI=1S/C26H32ClN3O2/c1-18(2)28-25(31)16-19-8-7-15-30(24-10-4-3-9-21(19)24)26(32)22-12-11-20(17-23(22)27)29-13-5-6-14-29/h3-4,9-12,17-19H,5-8,13-16H2,1-2H3,(H,28,31)/t19-/m1/s1
6196	6564(DrugBank)|6565(DrugBank)	InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1
9868491	5737(KEGG,TTD)	InChI=1S/C25H34F2O5/c1-18(2)32-24(30)13-9-4-3-8-12-20-21(23(29)16-22(20)28)14-15-25(26,27)17-31-19-10-6-5-7-11-19/h3,5-8,10-11,14-15,18,20-23,28-29H,4,9,12-13,16-17H2,1-2H3/b8-3-,15-14+/t20-,21-,22+,23-/m1/s1
2343	762(DrugBank)|771(DrugBank)|760(DrugBank,TTD)|6559(DrugBank)|759(DrugBank)|768(DrugBank)	InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
46936601	4143(DrugBank)	InChI=1S/C5H9NO3/c6-4(5(7)8)1-3-2-9-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m1/s1
3383616	590(DrugBank)	InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1
10477723	25(DrugBank)	InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
4369496	6714(DrugBank)	InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)
171674	154(KEGG)	InChI=1S/C12H20N2O3.C2H4O2/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;1-2(3)4/h4-5,11,13,15-17H,6-7H2,1-3H3;1H3,(H,3,4)
16088021	1803(KEGG)	InChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1
888	476(DrugBank)	InChI=1S/Mg/q+2
636402	3290(KEGG)	InChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/q;2*+1/p-2/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1
3013848	760(DrugBank)	InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1
4515	10280(TTD)	InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)
44144380	1719(DrugBank)	InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1
448294	28(DrugBank)	InChI=1S/C12H24O5/c1-2-3-4-5-6-16-12-10(15)7-9(14)11(8-13)17-12/h9-15H,2-8H2,1H3/t9-,10-,11-,12-/m1/s1
24180721	5292(DrugBank)	InChI=1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)
51004351	2322(TTD)|5582(TTD)	
3406	127(KEGG)|125(DrugBank,KEGG)|128(KEGG)|124(DrugBank,KEGG)|130(KEGG)|131(KEGG)|10327(TTD)|126(DrugBank,KEGG)|847(DrugBank)	InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
5457	3269(KEGG)	InChI=1S/C16H22N4O/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14/h4-10H,11-13H2,1-3H3
6995013	54363(DrugBank)	InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
2218	6323(KEGG)|6331(DrugBank,KEGG)|6334(KEGG)|808(DrugBank,TTD)|805(DrugBank,TTD)|6335(KEGG)|6326(KEGG)|6328(KEGG)|801(DrugBank,TTD)|3757(KEGG)|6329(KEGG)	InChI=1S/C22H30N2/c1-3-23(4-2)15-10-16-24(21-13-6-5-7-14-21)22-17-19-11-8-9-12-20(19)18-22/h5-9,11-14,22H,3-4,10,15-18H2,1-2H3
46936702	6035(DrugBank)	InChI=1S/C9H12N2O6.2H2O.O.V/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16;;;;/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16);2*1H2;;/q;;;;+2/p-2/t4-,6+,7-,8+;;;;/m0..../s1
5326911	367(DrugBank)	InChI=1S/C20H18N2O4/c23-19-17-11-5-6-12(8-7-11)18(17)20(24)21(19)15-9-10-16(22(25)26)14-4-2-1-3-13(14)15/h1-4,9-12,17-18H,5-8H2/t11?,12?,17-,18+
44183569	1803(TTD)	InChI=1S/C18H20FN5O2.C4H6O4/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20;5-3(6)1-2-4(7)8/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3;1-2H2,(H,5,6)(H,7,8)/t15-;/m1./s1
6832	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-/m1/s1
24856357	2203(DrugBank)	InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)
13308	367(DrugBank)	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
114827	2913(TTD)	InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)
5284512	477(KEGG)|480(KEGG)|481(KEGG)|476(KEGG)|23439(KEGG)|482(KEGG)|483(KEGG)|478(KEGG)	InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
15942677	3290(DrugBank)	InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13?,14-,15+,18?,22?
25084011	2798(KEGG)	InChI=1S/C66H83N17O13.C2H4O2.H2O/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46;1-2(3)4;/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71);1H3,(H,3,4);1H2
17754027	1020(DrugBank)|983(DrugBank)|1017(DrugBank)	InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-5H,1-2H2,(H,14,18)(H2,13,17,19)/t4-,5-/m0/s1
137	210(DrugBank,TTD)	InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)
5384200	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/C18H13ClFN3.C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
5282318	6532(KEGG)|6530(KEGG)	InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
26436	5742(KEGG)|5743(KEGG)	InChI=1S/C16H16O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h3-11H,2,12H2,1H3
28204	367(DrugBank)	InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16-,17-,18+,19-,20-,21-/m0/s1
157920	1181(TTD)	InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1
449171	6256(KEGG)|5915(KEGG)|6258(KEGG)|5914(KEGG,TTD)|6257(KEGG)|5916(KEGG)	InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
24748204	9212(TTD)|6790(TTD)	InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)
4887	57105(KEGG)|10800(KEGG,TTD)	InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)
1567	55163(DrugBank)|3956(DrugBank)|22955(DrugBank)|2739(DrugBank)|5265(DrugBank)	InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2
667639	506(DrugBank)|509(DrugBank)|498(DrugBank)	InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+
18794	760(DrugBank)	InChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
448022	1513(DrugBank)	InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1
46936502	3028(DrugBank)	InChI=1S/C40H46N12O15P2S/c41-33-27-36(44-18-43-33)51(19-45-27)39-32(56)30(54)26(66-39)17-64-69(61,62)67-68(59,60)63-16-25-29(53)31(55)38(65-25)49-13-10-24(22(14-49)34(42)57)52-15-23-35(47-52)46-20-50(40(23)70)28(21-8-4-3-5-9-21)37(58)48-11-6-1-2-7-12-48/h3-5,8-10,13-15,18-20,24-26,28-32,38-39,53,55H,1-2,6-7,11-12,16-17H2,(H2,42,57)(H,59,60)(H,61,62)(H2,41,43,44)/q-2/p-2/t24-,25+,26+,28-,29+,30+,31-,32-,38-,39-/m1/s1
46936696	124583(DrugBank)	InChI=1S/C11H17N5O10P2/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7+,10+/m0/s1
68304	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6336(KEGG)|6329(KEGG)	InChI=1S/C18H27NO2.ClH/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19;/h7-10H,2-6,11-15H2,1H3;1H
6323250	2147(DrugBank)	InChI=1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/p+2
4938	5153(KEGG)|5137(KEGG)|5142(KEGG)|5143(KEGG)|5139(KEGG)|5136(KEGG)|10846(KEGG)|5144(KEGG)|5141(KEGG)|5151(KEGG)|27115(KEGG)|5138(KEGG)|5140(KEGG)|50940(KEGG)|8622(KEGG)|5150(KEGG)	InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
656601	154(KEGG)	InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H
2796	5465(DrugBank,KEGG)|4023(TTD)	InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3
64759	554(KEGG)|552(KEGG)|2157(KEGG)|553(KEGG)	InChI=1S/C46H64N14O12S2.C2H4O2.3H2O/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25;1-2(3)4;;;/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52);1H3,(H,3,4);3*1H2
25263223	3290(DrugBank)	InChI=1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1
168993	3351(KEGG)|3358(KEGG)|3352(KEGG)|3350(KEGG)|3354(KEGG)|3355(KEGG)|3356(KEGG)	InChI=1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)
9911502	2147(DrugBank)|2159(DrugBank)	InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
323	1548(DrugBank)	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
443590	1813(TTD)|154(TTD)	InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3
2733	3783(TTD)|3778(DrugBank,TTD)	InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
124437	1956(TTD)	InChI=1S/C28H27NO3S/c30-28(31)20-33-27(12-6-9-21-7-2-1-3-8-21)23-14-17-25(18-15-23)32-19-24-16-13-22-10-4-5-11-26(22)29-24/h1-5,7-8,10-11,13-18,27H,6,9,12,19-20H2,(H,30,31)
187	43(DrugBank)	InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
5311447	1636(DrugBank,KEGG,TTD)	InChI=1S/C22H30N2O5S2/c1-3-29-21(28)17(10-9-16-7-5-4-6-8-16)23-15(2)19(25)24-14-22(30-11-12-31-22)13-18(24)20(26)27/h4-8,15,17-18,23H,3,9-14H2,1-2H3,(H,26,27)/t15-,17-,18-/m0/s1
252372	367(KEGG)	InChI=1S/C22H32O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h11,15,17-20H,5-10,12H2,1-4H3/t15-,17-,18-,19-,20-,21-,22-/m0/s1
2776332	4048(DrugBank)	InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
46936210	5550(DrugBank)|11315(DrugBank)|5770(DrugBank)|994(DrugBank)|1414(DrugBank)|1017(DrugBank)	InChI=1S/C3H6NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)/t2-/m0/s1
17753809	1723(DrugBank)	InChI=1S/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,7,10,18H,1H3,(H,17,19)/t7-,10-/m1/s1
157922	2209(DrugBank)|2235(TTD)	InChI=1S/C6H11NO3/c1-10-6(9)3-2-5(8)4-7/h2-4,7H2,1H3
3089	3358(KEGG)|3357(KEGG)|3356(KEGG)|3269(KEGG)	InChI=1S/C19H25N3O2S2/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5/h6-12,14H,13H2,1-5H3
60953	7298(DrugBank,KEGG,TTD)	InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
5493444	5972(KEGG,TTD)	InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1
1549000	3269(KEGG)	InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1
14086997	10499(DrugBank)|2099(DrugBank)	InChI=1S/C13H10N2O3/c16-7-1-3-9-11(5-7)14-15-13(9)10-4-2-8(17)6-12(10)18/h1-6,14-15,17-18H
5362259	7153(DrugBank)|7150(DrugBank)	InChI=1S/C33H35NO13/c1-11-9-10-16-19-17(11)29(38)46-25-18-14(24(36)21(20(19)25)30(39)44-16)7-6-8-15(18)45-32-28(33(4,40)27(37)13(3)43-32)47-31-22(34)26(41-5)23(35)12(2)42-31/h6-10,12-13,22-23,26-28,31-32,35-37,40H,34H2,1-5H3/t12-,13-,22-,23+,26-,27+,28+,31-,32+,33+/m1/s1
1331	4846(DrugBank)	InChI=1S/C12H18N4S2/c13-11(14)17-6-4-9-2-1-3-10(8-9)5-7-18-12(15)16/h1-3,8H,4-7H2,(H3,13,14)(H3,15,16)
445421	8972(TTD)	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,24-,25-/m1/s1
5289424	8722(DrugBank)	InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
4019	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C21H27NO3S2/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3
46936760	1990(DrugBank)	InChI=1S/C26H33F3N4O7/c1-13(2)19(21(36)26(27,28)29)31-24(39)17-6-5-11-33(17)25(40)20(14(3)4)32-23(38)16-9-7-15(8-10-16)22(37)30-12-18(34)35/h7-10,13-14,17,19-20H,5-6,11-12H2,1-4H3,(H,30,37)(H,31,39)(H,32,38)(H,34,35)/t17-,19-,20-/m1/s1
4456150	590(DrugBank)	InChI=1S/C3H9O3P/c1-3(2)6-7(4)5/h3,7H,1-2H3,(H,4,5)
5287621	1723(DrugBank)	InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,24-25H,5-8H2
14668	3269(KEGG)	InChI=1S/C16H19N3S.ClH/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19;/h4-10,12H,11H2,1-3H3;1H
444607	760(DrugBank)	InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
65098	5009(DrugBank)	InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
8246	43(KEGG)	InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1
4539	7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
447030	4842(DrugBank)	InChI=1S/C5H13N3O/c1-2-3-4-7-5(6)8-9/h9H,2-4H2,1H3,(H3,6,7,8)
1662	3156(DrugBank)	InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
9549180	10499(DrugBank)|2099(DrugBank)	InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1
3397	367(DrugBank,KEGG,TTD)|196(DrugBank)	InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17)
448285	10988(DrugBank)	InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1
446336	1977(DrugBank)|28960(DrugBank)	InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
6440763	1813(TTD)	InChI=1S/C18H18N2O3.C4H4O4/c21-17-8-14-15(20-17)6-7-16-18(14)23-13(11-22-16)10-19-9-12-4-2-1-3-5-12;5-3(6)1-2-4(7)8/h1-7,13,19H,8-11H2,(H,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m0./s1
4916	154(KEGG,TTD)	InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)
50934699	213(TTD)	InChI=1S/9CH4O2.10Bi.7H2O.14H/c9*2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h9*2-3H,1H2;;;;;;;;;;;7*1H2;;;;;;;;;;;;;;
16097729	3791(TTD)|3815(TTD)	InChI=1S/C22H23N5O.2H3O4P/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15;2*1-5(2,3)4/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28);2*(H3,1,2,3,4)
5288002	2891(DrugBank)	InChI=1S/C13H13NO4/c15-13-8-6-10-11(17-5-4-16-10)7-9(8)18-12-2-1-3-14(12)13/h6-7,12H,1-5H2/t12-/m1/s1
9991833	1017(DrugBank)	InChI=1S/C13H13N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8H,9H2,1H3,(H,15,16)
5687	1017(DrugBank)	InChI=1S/C16H15N3O3/c1-21-14-7-12-13(8-15(14)22-2)17-9-18-16(12)19-10-4-3-5-11(20)6-10/h3-9,20H,1-2H3,(H,17,18,19)
65157	367(KEGG)	InChI=1S/C30H48O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h21,24-27H,4-20H2,1-3H3/t24-,25-,26-,27-,29-,30-/m0/s1
656953	2100(DrugBank)|8648(DrugBank)|2099(DrugBank)	InChI=1S/C16H11NO3/c17-6-5-11-7-14(19)8-12-9-15(20-16(11)12)10-1-3-13(18)4-2-10/h1-4,7-9,18-19H,5H2
9604653	1576(DrugBank)	InChI=1S/C17H19ClN5O4P.CH4O3S/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23;1-5(2,3)4/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21);1H3,(H,2,3,4)/t14-,28+;/m0./s1
24768548	6500(DrugBank)	InChI=1S/C21H30N2O4/c1-21(2,3)27-20(26)22-13-9-5-4-6-11-16(19(24)25)17-14-23-18-12-8-7-10-15(17)18/h7-8,10,12,14,16,23H,4-6,9,11,13H2,1-3H3,(H,22,26)(H,24,25)/t16-/m0/s1
9818306	2100(KEGG)|2099(KEGG)	InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1
4940	3358(DrugBank)|1128(DrugBank)|1815(DrugBank)|147(DrugBank)|148(DrugBank)|1131(DrugBank)|1813(DrugBank)|1132(DrugBank)|146(DrugBank)|1133(DrugBank)|3356(DrugBank)|1129(DrugBank)|1812(DrugBank)|3269(DrugBank,TTD)	InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3
6475	3269(KEGG)	InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3
46937089	836(DrugBank)	InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1
33611	6532(KEGG)|6530(KEGG)	InChI=1S/C26H27ClN2O.ClH/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29;/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3;1H
2763754	890(DrugBank)|1017(DrugBank)	InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-3-6(11)2-7(12)4-8/h2-4H,1H3,(H,16,17)
15851	2905(KEGG)|2903(KEGG)|2902(KEGG)|2904(KEGG)|2906(KEGG)	InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H
10250490	2159(DrugBank)	InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
46936318	5501(DrugBank)	InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31-,32+,33-,34-,35+,36+,37-,38-,39+,41-,42-,43+,44+/m1/s1
5734	6323(DrugBank,KEGG,TTD)|6331(DrugBank,KEGG)|763(DrugBank)|770(DrugBank)|6334(KEGG)|762(DrugBank)|771(DrugBank)|8912(DrugBank,KEGG)|23632(DrugBank)|767(DrugBank)|761(DrugBank)|760(DrugBank)|6330(DrugBank)|6324(DrugBank)|6335(DrugBank,KEGG)|6326(DrugBank,KEGG)|56934(DrugBank)|4129(DrugBank)|8911(DrugBank,KEGG)|6328(DrugBank,KEGG)|11280(DrugBank)|8913(DrugBank,KEGG)|6327(DrugBank)|759(DrugBank)|11238(DrugBank)|377677(DrugBank)|4128(DrugBank)|765(DrugBank)|6329(DrugBank,KEGG)|766(DrugBank)|55800(DrugBank)|768(DrugBank)	InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
3011155	5422(DrugBank)	InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1
45480413	94(TTD)	InChI=1S/C8H9BrN2O/c1-5-3-8(11-6(2)12)7(9)4-10-5/h3-4H,1-2H3,(H,10,11,12)
9937618	7155(KEGG)|7153(KEGG)	InChI=1S/C17H19N5O2.2C4H4O4/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24;2*5-3(6)1-2-4(7)8/h1-3,6,9,21-22H,4-5,7-8,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
448011	7068(DrugBank)	InChI=1S/C24H24O4/c1-16-10-21(28-15-24(26)27)11-17(2)22(16)14-19-8-9-23(25)20(13-19)12-18-6-4-3-5-7-18/h3-11,13,25H,12,14-15H2,1-2H3,(H,26,27)
4369380	4311(DrugBank)	InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
6419789	83903(DrugBank)	InChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)
17676	1813(TTD)	InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3
222528	79631(DrugBank)	InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
9874913	2064(TTD)	InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+
16757571	5294(TTD)	InChI=1S/C39H48N8O14.C2H4O2/c40-39(41)42-13-5-10-26(36(55)43-20-31(51)45-27(18-33(52)53)37(56)46-28(21-48)38(57)58)44-30(50)11-12-34(54)60-22-47(14-16-59-17-15-47)32-19-29(49)25-9-4-8-24(35(25)61-32)23-6-2-1-3-7-23;1-2(3)4/h1-4,6-9,19,26-28,48H,5,10-18,20-22H2,(H9-,40,41,42,43,44,45,46,50,51,52,53,55,56,57,58);1H3,(H,3,4)/t26-,27-,28-;/m0./s1
46937113	1610(DrugBank)	InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)
78058	27349(DrugBank)	InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3
461279	4830(DrugBank)	InChI=1S/C10H14N2O10P2/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(21-8)5-20-24(18,19)22-23(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
47319	1135(DrugBank)	InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2
4595	3351(DrugBank)|3350(DrugBank)|170572(KEGG)|4988(DrugBank)|3360(DrugBank)|9177(KEGG)|200909(KEGG)|285242(KEGG)|3359(DrugBank,KEGG,TTD)	InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
46936901	4193(DrugBank)	InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28-/m1/s1
68555	1813(KEGG)|1812(KEGG)	InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3
5327123	1111(DrugBank)	InChI=1S/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8,17-18H
56603721	3350(TTD)|1813(TTD)	InChI=1S/C23H33N3O/c1-6-23(4,7-2)22(27)25-15-11-18-16-9-8-10-19-21(16)17(14(3)24-19)12-20(18)26(5)13-15/h8-10,15,18,20,24H,6-7,11-13H2,1-5H3,(H,25,27)/t15-,18?,20+/m0/s1
5282230	27306(DrugBank)|3269(TTD)	InChI=1S/C18H17NO5/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(20)19-14-6-4-3-5-13(14)18(21)22/h3-11H,1-2H3,(H,19,20)(H,21,22)/b10-8+
11953931	5243(DrugBank)	InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1
46937056	2147(DrugBank)	InChI=1S/C22H23Cl2N5O2S/c23-15-4-5-18-17(9-15)14(13-32-18)10-27-20(30)12-29-19(24)11-28-21(22(29)31)26-8-6-16-3-1-2-7-25-16/h1-5,7,9,13,19,22,31H,6,8,10-12H2,(H,26,28)(H,27,30)/t19-,22-/m0/s1
4189	3779(DrugBank)|1595(TTD)|3781(DrugBank)|3783(DrugBank)|27094(DrugBank)|4846(DrugBank)|3778(DrugBank)|90134(DrugBank)|3757(DrugBank)|81033(DrugBank)|10242(DrugBank)|27345(DrugBank)|3782(DrugBank)|3780(DrugBank)|4843(DrugBank)	InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
153994	778(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)	InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,18,24H,5,7,10H2,1-4H3
5770	6570(DrugBank,KEGG)|6571(DrugBank,KEGG,TTD)	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
4369491	7465(DrugBank)	InChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)
54929	7378(DrugBank)	InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)
9834591	2913(TTD)	InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1
40539	2898(DrugBank)|2891(DrugBank)	InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
6852147	4317(DrugBank)	InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m1/s1
123683	140(DrugBank)	InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
848641	1111(DrugBank)	InChI=1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)
9887712	6524(KEGG,TTD)	InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
16186010	2798(KEGG)	InChI=1S/C82H103ClN18O16.C2H4O2/c1-45(2)35-60(72(107)92-59(16-9-10-33-87-46(3)4)80(115)101-34-12-17-68(101)79(114)88-47(5)70(84)105)93-74(109)63(38-51-23-30-58(31-24-51)91-81(85)116)95-76(111)64(39-50-21-28-57(29-22-50)90-71(106)66-42-69(104)100-82(117)99-66)97-78(113)67(44-102)98-77(112)65(41-53-13-11-32-86-43-53)96-75(110)62(37-49-19-26-56(83)27-20-49)94-73(108)61(89-48(6)103)40-52-18-25-54-14-7-8-15-55(54)36-52;1-2(3)4/h7-8,11,13-15,18-32,36,43,45-47,59-68,87,102H,9-10,12,16-17,33-35,37-42,44H2,1-6H3,(H2,84,105)(H,88,114)(H,89,103)(H,90,106)(H,92,107)(H,93,109)(H,94,108)(H,95,111)(H,96,110)(H,97,113)(H,98,112)(H3,85,91,116)(H2,99,100,104,117);1H3,(H,3,4)/t47-,59+,60+,61-,62-,63-,64+,65-,66+,67+,68+;/m1./s1
71771	5743(KEGG)|9536(KEGG)	InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)
230921	8989(KEGG)	InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10-/m0/s1
134018	7498(KEGG,TTD)	InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
446049	1357(DrugBank)	InChI=1S/C10H12N2O4/c13-9(14)8(11-10(15)12-16)6-7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H,13,14)(H2,11,12,15)/t8-/m1/s1
9416	367(KEGG)	InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1
46937132	3320(DrugBank)	InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1
449218	23621(TTD)	InChI=1S/C38H62N6O8/c1-23(2)19-28(30(45)20-26(7)34(47)43-32(24(3)4)36(49)40-22-27-15-11-10-12-16-27)41-35(48)29-21-31(46)39-17-13-8-9-14-18-52-38(51)44-33(25(5)6)37(50)42-29/h10-12,15-16,23-26,28-30,32-33,45H,8-9,13-14,17-22H2,1-7H3,(H,39,46)(H,40,49)(H,41,48)(H,42,50)(H,43,47)(H,44,51)/t26-,28+,29+,30+,32+,33+/m1/s1
2200	3269(KEGG,TTD)	InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
42628060	2159(DrugBank)	InChI=1S/C22H20ClFN4O3S/c23-19-7-6-18(32-19)22(31)25-14-8-10-27(12-14)13-20(29)26-17-5-4-15(11-16(17)24)28-9-2-1-3-21(28)30/h1-7,9,11,14H,8,10,12-13H2,(H,25,31)(H,26,29)/t14-/m1/s1
445995	9453(DrugBank)|2224(DrugBank)	InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7+
446241	760(DrugBank)	InChI=1S/C14H11F3N2O3S/c15-9-5-12(16)11(13(17)6-9)7-19-14(20)8-1-3-10(4-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)
9844225	4988(KEGG)	InChI=1S/C21H23NO5.ClH/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20;/h4-7,14-15,17,20H,8-10H2,1-3H3;1H/t14-,15+,17-,20-,21-;/m0./s1
25138278	6790(DrugBank)|1017(DrugBank)	InChI=1S/C17H13N5O/c23-17(11-6-2-1-3-7-11)21-14-10-18-22-15(14)16-19-12-8-4-5-9-13(12)20-16/h1-10,18,22H,(H,21,23)
445480	2159(DrugBank)	InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
10150441	231(DrugBank)	InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)
5327150	27010(DrugBank)	InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
9963148	9429(DrugBank)|4363(DrugBank)|340273(DrugBank)	InChI=1S/C34H41N3O7.2C6H8O7/c1-41-29-20-26(21-30(42-2)32(29)43-3)31(38)33(39)37-19-5-4-16-28(37)34(40)44-27(14-6-10-24-12-8-17-35-22-24)15-7-11-25-13-9-18-36-23-25;2*7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,12-13,17-18,20-23,27-28H,4-7,10-11,14-16,19H2,1-3H3;2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t28-;;/m0../s1
3339	5465(DrugBank,KEGG,TTD)	InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3
446916	2203(DrugBank)	InChI=1S/C12H9Cl2NO4/c13-5-3-7(14)10-6(1-2-9(16)17)11(12(18)19)15-8(10)4-5/h3-4,15H,1-2H2,(H,16,17)(H,18,19)
5281032	1813(KEGG)	InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
9861547	6868(DrugBank)	InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1
4369	4312(DrugBank)	InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)
1698	210(DrugBank)	InChI=1S/C10H14O6/c11-7(3-5-9(13)14)1-2-8(12)4-6-10(15)16/h1-6H2,(H,13,14)(H,15,16)
25021183	2147(DrugBank)	InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1
6453837	5879(DrugBank)|79631(DrugBank)|375(DrugBank)|122622(DrugBank)|8766(DrugBank)|1915(DrugBank)|403(DrugBank)|998(DrugBank)|1938(DrugBank)|400(DrugBank)|5911(DrugBank)|4831(DrugBank)|7052(DrugBank)|5901(DrugBank)|2762(DrugBank)|26225(DrugBank)|7053(DrugBank)|387(DrugBank)|51762(DrugBank)|7879(DrugBank)|7284(DrugBank)|5868(DrugBank)|221079(DrugBank)|378(DrugBank)|6009(DrugBank)|2770(DrugBank)|5898(DrugBank)|51128(DrugBank)|56269(DrugBank)|654364(DrugBank)|4830(DrugBank)|1968(DrugBank)|2779(DrugBank)|2935(DrugBank)|382(DrugBank)|3265(DrugBank)|9367(DrugBank)	InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1
4634038	2147(DrugBank)	InChI=1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2
5748251	2766(DrugBank)|471(DrugBank)|7053(DrugBank)|2987(DrugBank)|8654(DrugBank)|1742(DrugBank)|3094(DrugBank)	InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6+,9+/m0/s1
46937071	367(DrugBank)	InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1
23689390	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/C11H18N2O3.Na/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1
65820	3269(TTD)	InChI=1S/C32H37NO4/c1-32(2,31(35)36)27-17-15-24(16-18-27)29(34)14-9-21-33-22-19-28(20-23-33)37-30(25-10-5-3-6-11-25)26-12-7-4-8-13-26/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,35,36)
9854489	2908(KEGG)	InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21+,24+,25+,26+,27+/m1/s1
2354	26(DrugBank)|5644(DrugBank)|25824(DrugBank)	InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)
60753	786(DrugBank)|775(DrugBank,TTD)|90134(DrugBank)|3757(DrugBank,KEGG)|81033(DrugBank)|782(DrugBank)|3775(DrugBank)|3767(DrugBank)|9424(DrugBank)|781(DrugBank)	InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3
11954233	3269(KEGG)	InChI=1S/2C21H21N.2ClH.3H2O/c2*1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;;;;;/h2*2-11H,12-15H2,1H3;2*1H;3*1H2
3307	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
4112111	1723(DrugBank)	InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3
44269000	887(TTD)|886(TTD)	InChI=1S/C38H49N5O6/c1-23-9-3-5-12-31(23)42-36(47)39-14-8-7-10-29(20-33(44)45)41-35(46)38(2,21-28-22-40-32-13-6-4-11-30(28)32)43-37(48)49-34-26-16-24-15-25(18-26)19-27(34)17-24/h3-6,9,11-13,22,24-27,29,34,40H,7-8,10,14-21H2,1-2H3,(H,41,46)(H,43,48)(H,44,45)(H2,39,42,47)/t24?,25?,26?,27?,29-,34?,38+/m0/s1
447655	890(DrugBank)|1017(DrugBank)	InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
9052	79001(TTD)	
60606	64805(KEGG,TTD)	InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
447027	7381(DrugBank)|6391(DrugBank)|29796(DrugBank)|6389(DrugBank)|7386(DrugBank)|4519(DrugBank)|28(DrugBank)|7385(DrugBank)|1537(DrugBank)|27089(DrugBank)|7384(DrugBank)|6392(DrugBank)|6390(DrugBank)|2110(DrugBank)|7388(DrugBank)	InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1
60700	116447(DrugBank)|7150(DrugBank,KEGG,TTD)	InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1
156422	1432(DrugBank)|6300(TTD)	InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
18104	1813(TTD)	InChI=1S/C24H31N3O2S/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28/h3-4,6-9,18,28H,2,5,10-17H2,1H3
46936426	1892(DrugBank)	InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20+,21-,22+,26+/m0/s1
447022	1719(DrugBank)	InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
643330	6648(DrugBank)	InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
68727	1813(KEGG)	InChI=1S/C16H24N2O.ClH/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15;/h5-7H,3-4,8-12H2,1-2H3,(H,17,19);1H
3081361	3791(KEGG,TTD)|5979(TTD)|1956(KEGG,TTD)	InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)
162821	3269(KEGG)	InChI=1S/C17H23N3O.C9H10N4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4-11H,12-14H2,1-3H3;4H,3H2,1-2H3,(H,14,15)
177287	6869(TTD)	InChI=1S/C22H30N2O3/c1-16-6-7-18(13-17(16)2)5-4-11-24-22(25)15-19-8-9-20(27-12-10-23)21(14-19)26-3/h6-9,13-14H,4-5,10-12,15,23H2,1-3H3,(H,24,25)
3007	6531(KEGG)|6532(KEGG)|6530(KEGG)	InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
6918424	2690(TTD)	InChI=1S/C46H58N10O5/c1-26-32(29-13-4-7-16-35(29)50-26)23-39(53-42(57)20-12-22-48)44(59)55-41(25-34-28(3)52-37-18-9-6-15-31(34)37)46(61)56-40(45(60)54-38(43(49)58)19-10-11-21-47)24-33-27(2)51-36-17-8-5-14-30(33)36/h4-9,13-18,38-41,50-52H,10-12,19-25,47-48H2,1-3H3,(H2,49,58)(H,53,57)(H,54,60)(H,55,59)(H,56,61)/t38-,39+,40-,41+/m0/s1
46936520	760(DrugBank)	InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7-,9-/m0/s1
657095	873(DrugBank)	InChI=1S/C15H17N5O/c1-15(2,3)20-14-11(13(16)17-8-18-14)12(19-20)9-5-4-6-10(21)7-9/h4-8,21H,1-3H3,(H2,16,17,18)
46937090	2147(DrugBank)	InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1
5281067	3269(KEGG)	InChI=1S/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
188942	1815(TTD)	InChI=1S/C18H20N6/c1-2-5-15(6-3-1)17-21-13-16(22-17)14-23-9-11-24(12-10-23)18-19-7-4-8-20-18/h1-8,13H,9-12,14H2,(H,21,22)
59628422	135(TTD)	InChI=1S/C18H20ClN5O5/c19-10-3-1-9(2-4-10)5-6-28-18-22-15(20)12-16(23-18)24(8-21-12)17-14(27)13(26)11(7-25)29-17/h1-4,8,11,13-14,17,25-27H,5-7H2,(H2,20,22,23)/t11-,13?,14+,17-/m1/s1
46937040	5566(DrugBank)	InChI=1S/C23H21N5O/c24-19(8-17-11-26-23-4-2-1-3-21(17)23)14-29-20-9-16(10-25-13-20)15-5-6-22-18(7-15)12-27-28-22/h1-7,9-13,19,23H,8,14,24H2,(H,27,28)/t19-,23+/m0/s1
2130	2903(KEGG)|2902(KEGG)|2904(KEGG)	InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
3062316	6777(DrugBank)|6714(DrugBank,KEGG,TTD)|27(DrugBank,TTD)|25(DrugBank,KEGG,TTD)|3815(DrugBank,KEGG)|5159(DrugBank,KEGG)|3932(DrugBank,TTD)|7525(DrugBank)|2534(DrugBank,TTD)|1969(DrugBank,KEGG)	InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
3619466	1813(TTD)	InChI=1S/C26H25N3O5S/c1-3-29(19-10-5-4-6-11-19)35(32,33)20-13-14-23-21(15-20)25(30)22(17-27-23)26(31)28-16-18-9-7-8-12-24(18)34-2/h4-15,17H,3,16H2,1-2H3,(H,27,30)(H,28,31)
71449001	4157(KEGG)|4161(KEGG)|4160(KEGG)|4158(KEGG)|4159(KEGG)	InChI=1S/C136H210N40O31S.C2H4O2/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79;1-2(3)4/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151);1H3,(H,3,4)/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+;/m1./s1
24864078	1017(DrugBank)	InChI=1S/C17H13FN4O2/c18-12-6-8-13(9-7-12)20-17(24)15-14(10-19-22-15)21-16(23)11-4-2-1-3-5-11/h1-10H,(H,19,22)(H,20,24)(H,21,23)
7245	1432(DrugBank)	InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
441277	4988(KEGG)|4986(KEGG)	InChI=1S/C19H27NO.ClH/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;/h5-7,12,14,18,21H,8-11H2,1-4H3;1H/t14-,18+,19+;/m0./s1
6240	3358(KEGG)|1128(KEGG)|151(KEGG)|1131(KEGG)|150(KEGG)|152(KEGG)|1813(KEGG)|1132(KEGG)|3357(KEGG)|1133(KEGG)|3356(KEGG)|1129(KEGG)|3269(KEGG)	InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
441348	6323(KEGG)|6331(KEGG)|6334(KEGG)|6335(KEGG)|6326(KEGG)|6328(KEGG)|6336(KEGG)|6329(KEGG)	InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H
440552	1118(DrugBank)	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1
5206	4535(DrugBank)|2561(DrugBank)|2565(DrugBank)|2566(DrugBank)|55879(DrugBank)|2890(DrugBank)|2568(DrugBank)|2556(DrugBank)|3736(DrugBank)|2558(DrugBank)|2741(DrugBank)|2567(DrugBank)|2564(DrugBank)|27032(DrugBank)|513(DrugBank)|2554(DrugBank)|2563(DrugBank)|2562(DrugBank)|2559(DrugBank)|2560(DrugBank)|2555(DrugBank)|2557(DrugBank)	InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2
24812758	6524(TTD)	InChI=1S/C24H25FO5S/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14/h2-10,19,21-24,26-29H,11-12H2,1H3/t19-,21-,22+,23-,24+/m1/s1
9578572	2147(KEGG)	InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
449120	5478(DrugBank)	InChI=1S/C8H15NO/c1-7-4-3-5-9(6-7)8(2)10/h7H,3-6H2,1-2H3/t7-/m1/s1
445443	2944(DrugBank)	InChI=1S/3H2O.Zn/h3*1H2;
15548	1361(TTD)	InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
2468	5563(KEGG)|5562(KEGG)	InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)
4436	147(KEGG)|148(DrugBank,KEGG)|150(DrugBank)|146(KEGG)	InChI=1S/C14H14N2/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14/h1-7H,8-10H2,(H,15,16)
5288783	7421(KEGG,TTD)	InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
127941	3350(TTD)|3356(TTD)	InChI=1S/C20H21F3N4O/c21-20(22,23)15-5-7-16(8-6-15)26-12-9-25(10-13-26)11-14-27-18-4-2-1-3-17(18)24-19(27)28/h1-8H,9-14H2,(H,24,28)
11493598	5594(DrugBank)	InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)
657140	5837(DrugBank)	InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28)
5761	3350(DrugBank)	InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
14309	760(DrugBank)	InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2
6292	2561(KEGG)|2565(KEGG)|2566(KEGG)|55879(KEGG)|2568(KEGG)|2556(KEGG)|2558(KEGG)|2567(KEGG)|2564(KEGG)|2554(KEGG)|2563(KEGG)|2562(KEGG)|2559(KEGG)|2560(KEGG)|2555(KEGG)|2557(KEGG)	InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3
10180201	8565(DrugBank)	InChI=1S/C15H24N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h6-9,11-12,15,21-22H,3-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
23375907	2475(TTD)	InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12-,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1
159866	1723(DrugBank)	InChI=1S/C18H38O6/c1-2-3-4-5-6-7-9-20-11-13-22-15-17-24-18-16-23-14-12-21-10-8-19/h19H,2-18H2,1H3
51634	7357(DrugBank,KEGG,TTD)	InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
8333	1508(DrugBank)	InChI=1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16)
21066087	1017(DrugBank)	InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2
100684	3251(DrugBank)	InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
6420120	2053(DrugBank)	InChI=1S/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)
148203	4316(TTD)|4313(TTD)|4312(TTD)	InChI=1S/C23H41N5O5S/c1-13(2)12-14(17(29)26-19(31)16(24-8)22(3,4)5)25-18(30)15(34)10-11-28-20(32)23(6,7)27(9)21(28)33/h13-16,24,34H,10-12H2,1-9H3,(H,25,30)(H,26,29,31)/t14-,15-,16+/m0/s1
15209	2908(DrugBank,KEGG)|866(TTD)	InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
5320	4351(TTD)	InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
24752837	10499(DrugBank)|2099(DrugBank)	InChI=1S/C24H24O7/c1-3-29-23(27)19-20(24(28)30-4-2)22-18(14-7-11-16(26)12-8-14)17(21(19)31-22)13-5-9-15(25)10-6-13/h5-12,19-22,25-26H,3-4H2,1-2H3/t19-,20+,21-,22+
66264	6532(KEGG)	InChI=1S/C12H16F3N.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1H/t9-;/m0./s1
2801	6532(KEGG)|6530(KEGG)	InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
5405	1128(DrugBank)|1131(DrugBank)|1132(DrugBank)|3757(DrugBank,KEGG)|1133(DrugBank)|1129(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
6420159	1520(DrugBank)	InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
9956726	5465(DrugBank)|8648(DrugBank)	InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)
54841	116443(DrugBank)|2905(DrugBank)|2903(DrugBank)|116444(DrugBank)|6531(DrugBank)|2902(DrugBank)|2904(DrugBank)|6532(DrugBank)|2906(DrugBank)|6530(DrugBank,KEGG)	InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1
681	1815(DrugBank,KEGG)|1621(DrugBank)|3350(DrugBank)|1816(DrugBank,KEGG)|1814(DrugBank,KEGG)|1813(DrugBank,KEGG,TTD)|6531(DrugBank)|3363(DrugBank)|6532(DrugBank)|6530(DrugBank)|1812(DrugBank,KEGG)	InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
441409	2908(KEGG)	InChI=1S/C21H29O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1
5494449	3932(TTD)|9212(TTD)|6790(TTD)	InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
167842	2891(DrugBank)	InChI=1S/C7H8BrN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
12530	30814(DrugBank)|5320(DrugBank)|5319(DrugBank)	InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
219025	778(KEGG)|147(KEGG)|775(KEGG)|776(KEGG)|779(KEGG)|148(KEGG)|3752(KEGG)|3784(KEGG)|3757(KEGG)|3762(KEGG)|146(KEGG)|153(KEGG)|3760(KEGG)|3767(KEGG)	InChI=1S/C31H44N2O5S.ClH/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3;/h13-18,23,32H,5-12,19-22H2,1-4H3;1H
5288616	1513(DrugBank)	InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
3292	6331(DrugBank,TTD)	InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)
44308490	5566(DrugBank)	InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22+/m0/s1
3455	6531(TTD)	InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
5353852	3065(TTD)	InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+
23665770	5624(TTD)	InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
44224261	5602(DrugBank)	InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)
11520238	3676(TTD)	InChI=1S/C31H37F2N5O6.ClH/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42;/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42);1H/t28-;/m0./s1
5894	1457(DrugBank)	InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
448297	28(DrugBank)	InChI=1S/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/t10-,11+,12+,13-,14-/m1/s1
656684	3360(KEGG)	InChI=1S/C23H29ClFN3O4.H2O/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16;/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29);1H2
5289354	5550(DrugBank)	InChI=1S/C3H8O3S/c4-1-3(5)2-7-6/h3-6H,1-2H2/t3-/m1/s1
667490	5471(DrugBank)|3615(DrugBank)|3251(DrugBank)|3614(DrugBank)	InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
448400	2224(DrugBank)	InChI=1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
46936997	2940(DrugBank)	InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12+,13+,14-,17+/m0/s1
24875301	5468(DrugBank)	InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+/t21-/m1/s1
657348	43(KEGG)	InChI=1S/C15H21N3O2.C7H6O3/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2;8-6-4-2-1-3-5(6)7(9)10/h5-6,9,13H,7-8H2,1-4H3,(H,16,19);1-4,8H,(H,9,10)/t13-,15+;/m1./s1
9834298	5165(DrugBank)|2653(DrugBank)|1737(DrugBank)	InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/t7-/m1/s1
6714002	2908(KEGG)|5319(TTD)	InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
5952	4306(KEGG)	InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
1282	5644(DrugBank)|2147(DrugBank)	InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
39468	147(KEGG)|148(KEGG)|155(KEGG)|154(DrugBank,KEGG)|146(KEGG)|153(DrugBank,KEGG)	InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/t12-/m0/s1
10089048	1432(DrugBank)	InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)
447736	5328(DrugBank)	InChI=1S/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1
16058629	231(DrugBank)	InChI=1S/C16H12BrClFNO4/c17-10-2-1-9(13(19)5-10)7-20-16(23)12-4-3-11(18)6-14(12)24-8-15(21)22/h1-6H,7-8H2,(H,20,23)(H,21,22)
441314	2548(DrugBank,KEGG)|23193(DrugBank)|8972(DrugBank,KEGG,TTD)|2595(DrugBank,KEGG)	InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1
24180714	54363(DrugBank)	InChI=1S/C15H27N3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-21-14-13(15(19)20)16-18-17-14/h2-12H2,1H3,(H,19,20)(H,16,17,18)
867	6714(DrugBank)|6626(DrugBank)	InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
62871	1813(KEGG)	InChI=1S/C28H38ClN3O2S/c1-2-3-4-5-11-28(33)34-21-20-31-18-16-30(17-19-31)14-8-15-32-24-9-6-7-10-26(24)35-27-13-12-23(29)22-25(27)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3
198253	308(DrugBank)	InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1
162569	7167(DrugBank)	InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
71400	1813(KEGG)	InChI=1S/C18H18ClN3O.ClH/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18;/h2-7,12H,8-11H2,1H3;1H
21081761	4233(DrugBank)	InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)
5353308	5644(DrugBank)	InChI=1S/C13H11N5O/c14-11(15)7-3-4-9-10(6-7)18-12(17-9)8-2-1-5-16-13(8)19/h1-6,17-18H,(H3,14,15)/p+1/b12-8-
44629554	1017(DrugBank)	InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)
11290116	23621(DrugBank)	InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
445849	5328(DrugBank)	InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1
667476	2100(KEGG)|2099(KEGG,TTD)	InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+
445062	6470(DrugBank)|4953(DrugBank)	InChI=1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
5353439	645(DrugBank)|3162(DrugBank)|4151(DrugBank)	InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15-
10427712	5294(TTD)	InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
46936885	5770(DrugBank)	InChI=1S/C34H35N3O12/c1-3-18-49-34(46)36-24(29(39)35-17-6-7-19-48-27-12-8-11-26(38)28(27)33(45)47-2)20-21-13-15-22(16-14-21)37(30(40)32(43)44)25-10-5-4-9-23(25)31(41)42/h3-5,8-16,24,38H,1,6-7,17-20H2,2H3,(H,35,39)(H,36,46)(H,41,42)(H,43,44)/t24-/m1/s1
241903	7280(KEGG)|10383(KEGG)|56604(KEGG)|51175(DrugBank)|84617(KEGG)|10382(KEGG)|3725(DrugBank)|7283(DrugBank)|347688(KEGG)|10381(KEGG)|7846(DrugBank)|81027(KEGG)|51174(DrugBank)|347733(KEGG)|203068(DrugBank,KEGG)	InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
5326926	5644(DrugBank)	InChI=1S/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1
66245	154(KEGG)|3757(KEGG)|153(KEGG)	InChI=1S/C12H20N2O3S.ClH/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17;/h4-7,9,12-15H,8H2,1-3H3;1H
9862248	1128(TTD)|7068(DrugBank)	InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)
10668	4985(DrugBank)|4988(DrugBank)	InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3
854026	43(DrugBank)	InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10-,15+/m0/s1
16115747	4843(DrugBank)	InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
159324	100529261(DrugBank)|2339(TTD)|2342(DrugBank)	InChI=1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/t27-/m1/s1
9969613	4843(DrugBank)	InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
46936243	2582(DrugBank)	InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1
2366	11255(DrugBank,KEGG)|3269(DrugBank,KEGG)	InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3
24936221	6524(KEGG)	InChI=1S/C21H25ClO6.C3H8O2.H2O/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-3(5)2-4;/h3-8,10,17-21,23-26H,2,9,11H2,1H3;3-5H,2H2,1H3;1H2/t17-,18-,19+,20-,21+;;/m1../s1
2352168	1432(DrugBank)	InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)
6914568	1111(DrugBank)	InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)
46936513	1513(DrugBank)|1515(DrugBank)	InChI=1S/C17H21NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,16H,11-14,18H2/t16-/m0/s1
6433473	3269(TTD)	InChI=1S/C19H22N2.ClH/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;/h2-3,6-12H,4-5,13-15H2,1H3;1H/b18-11+;
444797	1357(DrugBank)|59342(DrugBank)	InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1
216466	135(TTD)	InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
5744890	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C20H35NO2.ClH/c22-19(23-17-16-21-14-8-3-9-15-21)20(12-6-2-7-13-20)18-10-4-1-5-11-18;/h18H,1-17H2;1H
50992434	5604(KEGG)|5605(KEGG)	InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3
522325	5742(DrugBank)	InChI=1S/C13H17N3O4S.Na/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h4-8H,9H2,1-3H3,(H,18,19,20);/q;+1/p-1
148121	1719(KEGG,TTD)|200895(KEGG)|64146(TTD)	InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1
5326514	5644(DrugBank)	InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23H,5,7,10,20-21H2/t13-/m0/s1
656932	1511(DrugBank)|1215(DrugBank)	InChI=1S/C40H35N2O6P/c1-41(32-19-21-42(22-20-32)39(44)31-18-17-26-9-2-3-11-28(26)23-31)40(45)36-25-30-13-5-4-12-29(30)24-35(36)37(43)38(49(46,47)48)34-16-8-14-27-10-6-7-15-33(27)34/h2-18,23-25,32,38H,19-22H2,1H3,(H2,46,47,48)/t38-/m1/s1
3932	56479(KEGG)|9132(KEGG)|3786(KEGG)|3784(KEGG)|3785(KEGG)	InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2
6178111	1719(DrugBank,TTD)|64146(TTD)	InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)
5877	2908(KEGG)	InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1
5314	1128(DrugBank)|1131(DrugBank,TTD)|57053(DrugBank)|1129(DrugBank)	InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2
3784	778(KEGG)|9254(DrugBank)|8912(DrugBank)|786(TTD)|775(DrugBank,KEGG)|783(DrugBank)|779(DrugBank,KEGG)|776(DrugBank,KEGG)|781(DrugBank,TTD)	InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3
132412	796(TTD)	InChI=1S/C15H21N3O/c1-17(2)11-12-19-15(13-7-5-4-6-8-13)14-9-10-16-18(14)3/h4-10,15H,11-12H2,1-3H3
122623	5550(DrugBank)	InChI=1S/C18H22N2O4/c21-12-15-8-4-10-19(15)17(22)16-9-5-11-20(16)18(23)24-13-14-6-2-1-3-7-14/h1-3,6-7,12,15-16H,4-5,8-11,13H2/t15-,16-/m0/s1
118458	1017(DrugBank)	InChI=1S/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)
93055	2908(KEGG)	InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
42617949	1723(DrugBank)	
3386	6532(DrugBank,KEGG)	InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
11779786	2739(DrugBank)	InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
46936932	54205(DrugBank)	InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;/b21-7-,22-8-,26-13-,29-14-,30-15-,31-16-;
72194	7184(DrugBank)	InChI=1S/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1
208908	2064(DrugBank,KEGG,TTD)|1956(DrugBank,KEGG,TTD)	InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
9700	1841(DrugBank)|7298(DrugBank)	InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
22692237	4048(DrugBank)	InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)
4622	10383(DrugBank)	InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
892	10423(DrugBank)|2629(DrugBank)	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
9915926	4352(KEGG)	InChI=1S/C25H22N4O4.2C2H7NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;2*3-1-2-4/h4-13,27-28H,1-3H3,(H,32,33);2*4H,1-3H2/b26-21+;;
23663985	1991(TTD)	InChI=1S/C20H22N2O7S.Na.4H2O/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;;;;;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);;4*1H2/q;+1;;;;/p-1
446662	5770(DrugBank)	InChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)
445892	43(DrugBank)	InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1
46936331	8722(DrugBank)	InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/b23-16+/t26-,29-/m1/s1
8758	4057(DrugBank)	InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
100154	203068(DrugBank)	InChI=1S/C18H22O6/c1-21-15-6-5-11(8-14(15)20)7-13(19)12-9-16(22-2)18(24-4)17(10-12)23-3/h5-6,8-10,13,19-20H,7H2,1-4H3/t13-/m0/s1
222865	3292(DrugBank)	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
46936176	8001(DrugBank)|2562(DrugBank)	InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25-,26+,28+,30+,31+,33-,34+,35+,36+,37+,38+,39+,40-,41+,42+,43-,44+,45-,47-,48-;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m10/s1
130804	7381(DrugBank)|29796(DrugBank)|7386(DrugBank)|4519(DrugBank)|7385(DrugBank)|10975(DrugBank)|1537(DrugBank)|27089(DrugBank)|7384(DrugBank)|7388(DrugBank)	InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,21H,2-8,11H2,1H3
9801	808(DrugBank)|805(DrugBank)|801(DrugBank)|85366(DrugBank)	InChI=1S/C24H27N/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,20,24-25H,17-19H2,1H3
6918670	5578(DrugBank)|5580(DrugBank)	InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16+,17-,18+,19-,21+,24+,25+/m1/s1
5816	147(DrugBank,KEGG)|151(DrugBank,KEGG)|148(DrugBank,KEGG)|150(DrugBank,KEGG)|152(DrugBank,KEGG)|7124(DrugBank)|155(DrugBank,KEGG)|154(DrugBank,KEGG)|5053(DrugBank)|146(DrugBank,KEGG)|153(DrugBank,KEGG)	InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
23647358	1508(DrugBank)	InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1
6419766	57118(DrugBank)	InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
24178109	4314(DrugBank)	InChI=1S/C16H18N2O5S/c19-11-10-18(12-16(20)17-21)24(22,23)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,19,21H,10-12H2,(H,17,20)
9832687	5743(TTD)	InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3
9547945	5644(DrugBank)	InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-9-12-8-11(16(17)18)6-7-14(12)19-15/h2-9,19H,1H3,(H3,17,18)
16738693	1128(KEGG)|1131(KEGG)|1132(KEGG)|1133(KEGG)|1129(KEGG)	InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18?,19?,21?;;
447653	1017(DrugBank)	InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1
2726820	3320(DrugBank)	InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
119381	10280(TTD)	InChI=1S/C21H29NO2.ClH/c1-4-22(5-2)15-13-19-11-12-20(23-3)21(17-19)24-16-14-18-9-7-6-8-10-18;/h6-12,17H,4-5,13-16H2,1-3H3;1H
529	2026(DrugBank)|5313(DrugBank)|2027(DrugBank)|5315(DrugBank)|7167(DrugBank)	InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
5287789	2147(DrugBank)	InChI=1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1
46936737	1118(DrugBank)	InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17-,18-,19-,20-/m1/s1
5287989	1017(DrugBank)	InChI=1S/C13H11ClN4O2S/c1-21(19,20)10-4-2-9(3-5-10)16-13-8-11(14)17-12-6-7-15-18(12)13/h2-8,16H,1H3
40489058	4846(DrugBank)	InChI=1S/C7H15N3O2/c1-5(8)10-4-2-3-6(9)7(11)12/h6H,2-4,9H2,1H3,(H2,8,10)(H,11,12)/t6-/m1/s1
46936228	5770(DrugBank)	InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m1/s1
56704	3274(KEGG)	InChI=1S/C19H28N2O4.ClH/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21;/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23);1H
24905143	6714(DrugBank)|5294(DrugBank)	InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
23672364	495(KEGG)|496(KEGG)	InChI=1S/C17H18N3O3S.K/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m0./s1
439153	127(DrugBank)|4712(DrugBank)|4535(DrugBank)|10157(DrugBank)|7358(DrugBank)|160287(DrugBank)|2746(DrugBank)|3163(DrugBank)|125(DrugBank)|1646(DrugBank)|3291(DrugBank)|220(DrugBank)|4714(DrugBank)|231(DrugBank)|4731(DrugBank)|4715(DrugBank)|4199(DrugBank)|4700(DrugBank)|1738(DrugBank)|4705(DrugBank)|4720(DrugBank)|1109(DrugBank)|35(DrugBank)|5160(DrugBank)|4717(DrugBank)|3030(DrugBank)|3294(DrugBank)|275(DrugBank)|5162(DrugBank)|5831(DrugBank)|23530(DrugBank)|5959(DrugBank)|4722(DrugBank)|4702(DrugBank)|1737(DrugBank)|4537(DrugBank)|4729(DrugBank)|4329(DrugBank)|1962(DrugBank)|4726(DrugBank)|3028(DrugBank)|4697(DrugBank)|3284(DrugBank)|26227(DrugBank)|374291(DrugBank)|4724(DrugBank)|2819(DrugBank)|8659(DrugBank)|6307(DrugBank)|4708(DrugBank)|218(DrugBank)|622(DrugBank)|29920(DrugBank)|1586(DrugBank)|55967(DrugBank)|224(DrugBank)|4522(DrugBank)|223(DrugBank)|3156(DrugBank)|56901(DrugBank)|124(DrugBank)|131(DrugBank)|7923(DrugBank)|7264(DrugBank)|4835(DrugBank)|50814(DrugBank)|3421(DrugBank)|3615(DrugBank)|3295(DrugBank)|4716(DrugBank)|126(DrugBank)|10797(DrugBank)|4539(DrugBank)|4540(DrugBank)|4190(DrugBank)|1717(DrugBank)|216(DrugBank)|11112(DrugBank)|3292(DrugBank)|4698(DrugBank)|4718(DrugBank)|4191(DrugBank)|4711(DrugBank)|7299(DrugBank)|1645(DrugBank)|4706(DrugBank)|3162(DrugBank)|51079(DrugBank)|4709(DrugBank)|3293(DrugBank)|2936(DrugBank)|3948(DrugBank)|1727(DrugBank)|4704(DrugBank)|2597(DrugBank)|2747(DrugBank)|3419(DrugBank)|4967(DrugBank)|4536(DrugBank)|4701(DrugBank)|4707(DrugBank)|92483(DrugBank)|221(DrugBank)|7915(DrugBank)|8854(DrugBank)|126328(DrugBank)|4694(DrugBank)|3248(DrugBank)|3283(DrugBank)|4713(DrugBank)|1579(DrugBank)|4719(DrugBank)|6652(DrugBank)|10873(DrugBank)|645(DrugBank)|51478(DrugBank)|222(DrugBank)|128(DrugBank)|26330(DrugBank)|4723(DrugBank)|4695(DrugBank)|4710(DrugBank)|1036(DrugBank)|3290(DrugBank)|5860(DrugBank)|4728(DrugBank)|501(DrugBank)|4200(DrugBank)|4696(DrugBank)|3945(DrugBank)|217(DrugBank)|3939(DrugBank)|5161(DrugBank)|644(DrugBank)|219(DrugBank)|8644(DrugBank)|9563(DrugBank)|3033(DrugBank)|4541(DrugBank)|3614(DrugBank)|1719(DrugBank)|4725(DrugBank)|3420(DrugBank)|4538(DrugBank)	InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
6167	10382(KEGG)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(KEGG)	InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
4122	27306(DrugBank)	InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)
518740	3725(DrugBank)|595(DrugBank)|3551(DrugBank)|207(DrugBank)|5594(DrugBank)|7296(DrugBank)|5595(DrugBank)	InChI=1S/As2O3/c3-1-4-2(3)5-1
4347	760(DrugBank)	InChI=1S/C14H14N2O3S/c15-20(18,19)13-8-6-12(7-9-13)14(17)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)(H2,15,18,19)
5494439	2147(DrugBank)	InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1
63049	2908(KEGG)	InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19+,20+,21+,25+,26+,27+,28+/m1/s1
131664	2556(DrugBank)|2555(DrugBank)	InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
98487	142(DrugBank)	InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
5464070	43(KEGG)	InChI=1S/C7H8N2O.HI/c1-9-5-3-2-4-7(9)6-8-10;/h2-6H,1H3;1H/b7-6+;
62882	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/C16H21NO2.ClH/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16;/h3-9,12,14,17-18H,10-11H2,1-2H3;1H
23449797	8654(TTD)	InChI=1S/C23H33N7O5S.C6H6O3S/c1-5-18-19-20(27-30(18)12-13-34-4)22(31)26-21(25-19)17-14-16(15-24-23(17)35-7-3)36(32,33)29-10-8-28(6-2)9-11-29;7-10(8,9)6-4-2-1-3-5-6/h14-15H,5-13H2,1-4H3,(H,25,26,31);1-5H,(H,7,8,9)
16122553	9453(DrugBank)	InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
284	5816(DrugBank)|87769(DrugBank)|9266(DrugBank)|760(DrugBank)|98(DrugBank)|1487(DrugBank)|3162(DrugBank)|6035(DrugBank)|2246(DrugBank)|4842(DrugBank)|8573(DrugBank)|10243(DrugBank)	InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
15938965	107(TTD)	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1
6443959	5327(DrugBank)|5143(DrugBank)|5141(DrugBank)|5144(DrugBank)|5142(DrugBank)|5739(DrugBank)|5731(DrugBank)	InChI=1S/C30H38O5/c1-3-4-10-21(2)27(31)16-15-25-26-18-22(17-24(26)19-28(25)32)11-8-9-14-30(34)35-20-29(33)23-12-6-5-7-13-23/h5-7,11-13,15-16,21,24-28,31-32H,8-10,14,17-20H2,1-2H3/b16-15+,22-11-
903	6697(DrugBank)	InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
5397	5743(TTD)	
9929278	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C17H23NO3.BrH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H/t13-,14+,15?,16-;/m1./s1
10131048	1137(TTD)|1141(TTD)	InChI=1S/C10H11Cl2N3/c11-8-1-7(3-14-10(8)12)15-4-6-2-13-9(6)5-15/h1,3,6,9,13H,2,4-5H2/t6-,9+/m0/s1
398148	1017(DrugBank)	InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
5504	151(DrugBank,KEGG)|148(DrugBank,KEGG)|147(KEGG)|152(DrugBank,KEGG)|3274(DrugBank)|150(DrugBank,KEGG)|146(KEGG)|3269(DrugBank)	InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)
68658	154(KEGG)	InChI=1S/C12H20N2O3.2ClH/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;;/h4-5,11,13,15-17H,6-7H2,1-3H3;2*1H
622262	5294(DrugBank)	InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3
6918248	3356(DrugBank)|1815(DrugBank)|3350(DrugBank)	InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-3-5-16(14-15)26-11-8-25(9-12-26)10-13-27-18-7-2-1-6-17(18)24-19(27)28/h1-7,14H,8-13H2,(H,24,28)
2119	153(DrugBank,KEGG,TTD)|154(DrugBank,KEGG)|3350(DrugBank)|155(KEGG)	InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3
13313	5241(KEGG)	InChI=1S/C20H22O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,8,10,12,17-18,22H,4-7,9,11H2,2H3/t17-,18+,19+,20+/m1/s1
446981	590(DrugBank)	InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1
9429	148(DrugBank)|3356(DrugBank)|147(DrugBank)|1813(DrugBank,KEGG)|1812(DrugBank)|3350(DrugBank)	InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
66070	6336(KEGG)|6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C15H22N2O.ClH/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3;/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18);1H
4369442	2516(DrugBank)	InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/b16-14-,18-17-/t35-/m0/s1
115237	3352(DrugBank)|151(DrugBank)|148(DrugBank)|1577(DrugBank)|3356(DrugBank)|147(DrugBank)|1565(DrugBank)|1813(DrugBank,TTD)|1812(DrugBank)|152(DrugBank)|3358(DrugBank)|1815(DrugBank)|3350(DrugBank)|1814(DrugBank)|150(DrugBank)|1576(DrugBank)|3269(DrugBank)	InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
24180718	1613(DrugBank)	InChI=1S/C17H18N4O3/c1-2-13(10-22)19-15-7-8-16-18-9-14(21(16)20-15)11-3-5-12(6-4-11)17(23)24/h3-9,13,22H,2,10H2,1H3,(H,19,20)(H,23,24)/t13-/m1/s1
656981	4069(DrugBank)	InChI=1S/C10H20N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h1-10H2;/q-4;
69020	4317(DrugBank)	InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)
21066096	1017(DrugBank)	InChI=1S/C18H14FN5/c19-15-4-2-1-3-14(15)16-11-18(24-17(23-16)7-10-22-24)21-12-13-5-8-20-9-6-13/h1-11,21H,12H2
5284513	5915(KEGG)|5916(KEGG)|5914(KEGG)|6774(TTD)	InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12+
3870203	1312(DrugBank)	InChI=1S/C6H4N2O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H
10113978	3791(TTD)|3815(TTD)	InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)
5281701	5292(DrugBank)	InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
4708	1956(DrugBank)|6714(DrugBank)	InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
46936255	6714(DrugBank)	InChI=1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27+/m1/s1
5584	3352(DrugBank)|151(DrugBank)|148(DrugBank)|6531(DrugBank)|153(DrugBank)|3356(DrugBank)|147(DrugBank)|1816(DrugBank)|1131(DrugBank)|1813(DrugBank)|154(DrugBank)|1133(DrugBank)|6530(DrugBank,KEGG)|1812(DrugBank)|1132(DrugBank)|3358(DrugBank)|1128(DrugBank)|3350(DrugBank)|150(DrugBank)|155(DrugBank)|6532(DrugBank,KEGG)|3359(DrugBank)|1129(DrugBank)|3269(DrugBank)	InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
60699	7150(KEGG,TTD)	InChI=1S/C23H23N3O5.ClH/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;/h5-8,27,30H,4,9-11H2,1-3H3;1H/t23-;/m0./s1
46937142	126003(DrugBank)|122553(DrugBank)|27095(DrugBank)|58485(DrugBank)|51399(DrugBank)|79090(DrugBank)	InChI=1S/C19H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)24-16-17(20)19(22)23/h17H,2-16,20H2,1H3,(H,22,23)/t17-/m0/s1
41049	4985(KEGG)|4988(KEGG)|4986(KEGG)	InChI=1S/C15H23NO/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13/h6-8,11,17H,3-5,9-10,12H2,1-2H3
10138993	1017(DrugBank)	InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)
444306	826(DrugBank)	InChI=1S/C9H9IO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-4,8,13H,5H2,(H,11,12)/t8-/m0/s1
6918266	2862(TTD)	InChI=1S/C40H69NO12.C4H4O4/c1-16-28-40(12,47-15)33(43)23(6)31-21(4)18-39(11,53-31)35(52-37-30(42)27(17-22(5)48-37)41(13)20(2)3)24(7)32(25(8)36(45)50-28)51-29-19-38(10,46-14)34(44)26(9)49-29;5-3(6)1-2-4(7)8/h20,22-30,32,34-35,37,42,44H,16-19H2,1-15H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23+,24+,25-,26+,27+,28-,29+,30-,32+,34+,35-,37+,38-,39-,40-;/m1./s1
6420022	6530(KEGG)|6532(KEGG)	InChI=1S/C19H21NS.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H/b17-11-;
158795	134(DrugBank,TTD)	InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1
5438	5644(DrugBank)|5328(DrugBank)	InChI=1S/C8H7N3S/c9-7(10)6-4-5-2-1-3-11-8(5)12-6/h1-4H,(H3,9,10)/p+1
11794741	2908(KEGG)	InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19-,20-,21-,22-/m0/s1
164538	2100(KEGG)|2099(KEGG)	InChI=1S/C26H32O9.2Na/c1-26-11-10-17-16-5-3-15(27)12-14(16)2-4-18(17)19(26)13-20(34-23(32)8-6-21(28)29)25(26)35-24(33)9-7-22(30)31;;/h3,5,12,17-20,25,27H,2,4,6-11,13H2,1H3,(H,28,29)(H,30,31);;/q;2*+1/p-2/t17-,18-,19+,20-,25+,26+;;/m1../s1
974	3945(DrugBank)|3939(DrugBank)	InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)
54746	3352(DrugBank)|151(DrugBank)|148(DrugBank)|153(DrugBank)|3356(DrugBank)|147(DrugBank)|1816(DrugBank)|1813(DrugBank,KEGG,TTD)|154(DrugBank)|1812(DrugBank)|3351(DrugBank)|152(DrugBank)|3363(DrugBank)|3358(DrugBank)|1815(DrugBank)|3350(DrugBank)|1814(DrugBank)|150(DrugBank)|146(DrugBank)|3357(DrugBank)	InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1
23586154	4301(DrugBank)	InChI=1S/C11H8F3NOS2/c12-11(13,14)7-3-1-6(2-4-7)5-8-9(16)15-10(17)18-8/h1-4,8H,5H2,(H,15,16,17)/t8-/m1/s1
9846180	4352(TTD)	InChI=1S/C25H22N4O4/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33/h4-13,27-28H,1-3H3,(H,32,33)/b26-21+
444030	1131(KEGG)	InChI=1S/C28H30N2O2.BrH/c29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;/h1-12,19,25H,13-18,20H2,(H2,29,31);1H/t25-;/m1./s1
443946	23439(KEGG)|483(KEGG)|477(KEGG)|480(KEGG)|481(KEGG)|476(KEGG)|482(KEGG)|478(KEGG)	InChI=1S/C42H66O14/c1-20-37(49-6)29(43)16-35(51-20)55-39-22(3)53-36(18-31(39)45)56-38-21(2)52-34(17-30(38)44)54-25-9-11-40(4)24(14-25)7-8-27-28(40)15-32(46)41(5)26(10-12-42(27,41)48)23-13-33(47)50-19-23/h13,20-22,24-32,34-39,43-46,48H,7-12,14-19H2,1-6H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m1/s1
1715	308(DrugBank)	InChI=1S/C25H32N2O2S/c1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20/h2-8,18,21H,9-17,19H2,1H3
6918638	3065(TTD)	InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
236666	367(DrugBank)	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
5312830	5468(DrugBank)	InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1
46936808	2100(DrugBank)	InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31-,33-,34+/m1/s1
6918336	4313(TTD)	InChI=1S/C23H19ClO3S/c24-20-12-10-17(11-13-20)16-6-8-18(9-7-16)22(25)14-19(23(26)27)15-28-21-4-2-1-3-5-21/h1-13,19H,14-15H2,(H,26,27)/t19-/m1/s1
11711595	5467(DrugBank)	InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1
54454	3156(KEGG,TTD)	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
47936	2778(DrugBank)|108(DrugBank)|111(DrugBank)	InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
11360816	9177(KEGG)|285242(KEGG)|170572(KEGG)|200909(KEGG)|3359(KEGG)	InChI=1S/C20H21N3O.ClH.H2O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16;;/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3;1H;1H2/t15-;;/m1../s1
60817	4860(DrugBank,TTD)	InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
441335	2908(KEGG,TTD)	InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
5288850	836(DrugBank)	InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1
19910	10988(DrugBank)	InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
6917738	1595(TTD)	InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m1/s1
153948	231(DrugBank)	InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1
636374	2908(KEGG)	InChI=1S/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/m1/s1
16040257	3290(DrugBank)	InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12?,13-,14+,18?,21?
123895	4846(DrugBank)|4843(DrugBank)|383(DrugBank)|4842(DrugBank)	InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m0/s1
9799555	1803(TTD)	InChI=1S/C15H18N6O.2ClH/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17;;/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20);2*1H/t13-;;/m0../s1
969472	55879(DrugBank,KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|706(DrugBank)|2567(DrugBank,KEGG)|2563(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|2554(DrugBank,KEGG)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2568(DrugBank,KEGG)|2558(DrugBank,KEGG)|2564(DrugBank,KEGG)	InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1
46936871	3934(DrugBank)	InChI=1S/C35H53N5O12.Fe/c41-28-16-8-7-13-24(28)33-38-27(23-52-33)32(46)37-26(35(48)51-22-19-29(42)36-25-14-9-12-21-40(50)34(25)47)15-10-11-20-39(49)30(43)17-5-3-1-2-4-6-18-31(44)45;/h5,7-8,13,16-17,25-27,30,33,38,41,43,49-50H,1-4,6,9-12,14-15,18-23H2,(H,36,42)(H,37,46)(H,44,45);/b17-5-;/t25-,26-,27+,30+,33+;/m1./s1
46937051	7374(DrugBank)	InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1
46936772	683(DrugBank)	InChI=1S/C17H24N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H,30,31)(H,32,33)(H2,27,28,29)/t7-,8+,10-,11+,12+,13-,16-,17+/m1/s1
33741	4985(DrugBank)|116443(DrugBank)|1131(DrugBank)|4988(DrugBank,KEGG)|4986(DrugBank)|6530(DrugBank)|3358(DrugBank)|6532(DrugBank)	InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1
134497	1803(DrugBank)	InChI=1S/C9H10INO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
31260	5972(DrugBank)	InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
5327067	1432(DrugBank)	InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1
656949	1432(DrugBank)	InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13H,1-3H3,(H2,22,23,26)
46936552	4124(DrugBank)	InChI=1S/C6H10F2O5/c7-5-3(11)2(10)4(12)6(8,1-9)13-5/h2-5,9-12H,1H2/t2-,3-,4+,5-,6+/m0/s1
46937076	5468(DrugBank)	InChI=1S/C22H31BF2N2O2/c1-2-3-4-5-6-7-10-18-13-15-20-17-21-16-14-19(11-8-9-12-22(28)29)27(21)23(24,25)26(18)20/h13-17H,2-12H2,1H3,(H,28,29)
6013	367(DrugBank,KEGG,TTD)	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
25011732	2147(DrugBank)	InChI=1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
9918381	7941(TTD)	InChI=1S/C40H38F5N3O3S/c1-51-22-21-46-19-17-32(18-20-46)47(24-27-9-11-28(12-10-27)29-13-15-31(16-14-29)40(43,44)45)37(50)25-48-35-8-3-2-6-33(35)36(49)23-38(48)52-26-30-5-4-7-34(41)39(30)42/h2-16,23,32H,17-22,24-26H2,1H3
24836810	9759(DrugBank)	InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2
2179	3757(DrugBank)|7155(KEGG,TTD)|7153(DrugBank,KEGG,TTD)	InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
11987868	132(DrugBank)	InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
151078	7150(DrugBank)	InChI=1S/C29H28N4O11/c34-7-10(8-35)31-33-27(42)20-18-13-3-1-11(37)5-15(13)30-22(18)23-19(21(20)28(33)43)14-4-2-12(38)6-16(14)32(23)29-26(41)25(40)24(39)17(9-36)44-29/h1-6,10,17,24-26,29-31,34-41H,7-9H2/t17-,24-,25+,26-,29?/m1/s1
60342	2224(KEGG,TTD)	InChI=1S/C3H11NO7P2.2Na.5H2O/c4-2-1-3(5,12(6,7)8)13(9,10)11;;;;;;;/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11);;;5*1H2/q;2*+1;;;;;/p-2
9955977	3269(KEGG,TTD)	InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H/t21-;;/m1../s1
4565	1017(DrugBank)|890(DrugBank)	InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)
3226	55879(DrugBank)|3736(DrugBank)|2556(DrugBank)|2559(DrugBank)|2743(DrugBank)|2561(DrugBank)|2565(DrugBank)|2890(DrugBank)|3783(DrugBank)|2567(DrugBank)|2563(DrugBank)|2555(DrugBank)|2557(DrugBank)|2741(DrugBank)|513(DrugBank)|2554(DrugBank)|2562(DrugBank)|2560(DrugBank)|2566(DrugBank)|2568(DrugBank)|2558(DrugBank)|2564(DrugBank)|27032(DrugBank)	InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H
46936816	4860(DrugBank)	InChI=1S/C12H16N4O3S/c1-20-3-6-10(17)11(18)8(16-6)5-2-13-9-7(5)14-4-15-12(9)19/h2,4,6,8,10-11,13,16-18H,3H2,1H3,(H,14,15,19)/p+1/t6-,8-,10-,11-/m0/s1
1727	3762(TTD)	InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
16760703	203611(KEGG)|8912(KEGG)|18(KEGG)|10013(KEGG)|55869(KEGG)|9085(KEGG)|3065(KEGG)|3066(KEGG)|83933(KEGG)|51564(KEGG)|253175(KEGG)|8911(KEGG)|8841(KEGG)|10014(KEGG)|9759(KEGG)|9734(KEGG)|8913(KEGG)|9426(KEGG)	InChI=1S/C8H16O2.Na/c1-3-5-7(6-4-2)8(9)10;/h7H,3-6H2,1-2H3,(H,9,10);/q;+1/p-1
6646	1133(TTD)	InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1
165323	760(DrugBank)	InChI=1S/C8H6ClN3O2S2/c9-6-4-2-1-3-5(6)7-11-12-8(15-7)16(10,13)14/h1-4H,(H2,10,13,14)
6102821	2203(DrugBank)	InChI=1S/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)
5813717	1728(TTD)	InChI=1S/C15H16N2O4/c1-16-10(3-2-6-18)9(8-19)13-14(16)12(20)7-11(15(13)21)17-4-5-17/h2-3,7,18-19H,4-6,8H2,1H3/b3-2+
443868	775(KEGG)|779(KEGG)|776(KEGG)|778(KEGG)	InChI=1S/C27H29N3O6.ClH/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19;/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3;1H/t22-,25-;/m0./s1
6102763	5164(DrugBank)	InChI=1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)
5282411	5740(DrugBank)|64805(DrugBank)|5739(DrugBank)	InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1
84088	5319(TTD)	InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
42608447	1803(DrugBank)	InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1
5326977	1457(DrugBank)	InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
11557040	1956(KEGG,TTD)|2064(KEGG,TTD)	InChI=1S/C29H26ClFN4O4S.2C7H8O3S.H2O/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19;2*1-6-2-4-7(5-3-6)11(8,9)10;/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35);2*2-5H,1H3,(H,8,9,10);1H2
6443013	5468(DrugBank)	InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
91610	3766(TTD)|6833(DrugBank,KEGG)|3764(DrugBank)	InChI=1S/C27H33N3O6S/c1-27(2)23-14-11-20(36-3)17-22(23)24(31)30(25(27)32)16-15-18-9-12-21(13-10-18)37(34,35)29-26(33)28-19-7-5-4-6-8-19/h9-14,17,19H,4-8,15-16H2,1-3H3,(H2,28,29,33)
501640	2629(DrugBank)	InChI=1S/C15H31NO4/c1-2-3-4-5-6-7-8-9-16-10-13(18)15(20)14(19)12(16)11-17/h12-15,17-20H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
5381	5915(DrugBank,KEGG)|6257(DrugBank)|5916(DrugBank,KEGG,TTD)|5914(DrugBank,KEGG)	InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3
3365	1595(TTD)	InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
10517	4988(DrugBank,TTD)	InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
16129580	4318(DrugBank)	InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1
20056986	624(KEGG)	InChI=1S/C59H89N19O13S.C2H4O2/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66;1-2(3)4/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69);1H3,(H,3,4)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45?,46+;/m0./s1
47320	1146(KEGG)|1140(KEGG)|1145(KEGG)|1144(KEGG)|1134(KEGG)	InChI=1S/C53H72N2O12.2C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2
6101632	2992(DrugBank)|26229(DrugBank)|27087(DrugBank)|51727(DrugBank)|360203(DrugBank)|28(DrugBank)|2135(DrugBank)	InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
10415975	1813(KEGG)|1812(KEGG)	InChI=1S/C33H43F3N2O2S/c1-2-3-4-5-6-7-8-15-32(39)40-24-23-38-21-19-37(20-22-38)18-11-13-27-28-12-9-10-14-30(28)41-31-17-16-26(25-29(27)31)33(34,35)36/h9-10,12-14,16-17,25H,2-8,11,15,18-24H2,1H3/b27-13-
14969	213(DrugBank)	InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1
5461108	27(TTD)|25(TTD)	InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1
46936681	7421(DrugBank)	InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11-,23-12-/t21-,24-,25+,26+,27+,28-/m0/s1
6305	3620(TTD)|10352(DrugBank)|7453(DrugBank)	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
6918509	796(TTD)	InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
439685	276(DrugBank)|7422(DrugBank)|280(DrugBank)|6355(DrugBank)|279(DrugBank)|277(DrugBank)|3060(DrugBank)|7032(DrugBank)|10863(DrugBank)|283(DrugBank)|278(DrugBank)|440021(DrugBank)	InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
46936464	6035(DrugBank)	InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8+/m0/s1
25203945	5602(DrugBank)	InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
6238	5241(KEGG)	InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
68546	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C19H21N5O4.ClH/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22);1H
5717	10800(DrugBank,KEGG,TTD)	InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35)
5287869	1512(DrugBank)	InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
4644	7498(DrugBank)	InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
11477084	1909(TTD)	InChI=1S/C18H14ClN2O6S2.Na/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18;/h3-5,7H,6,8H2,1-2H3;/q-1;+1
11597697	6531(KEGG)|6530(KEGG)	InChI=1S/C15H25N3O.2CH4O3S/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16;2*1-5(2,3)4/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19);2*1H3,(H,2,3,4)/t12-,14-;;/m0../s1
4822	3269(KEGG)	InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3
25126798	3716(KEGG,TTD)|3717(KEGG,TTD)	InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
9434	590(DrugBank,TTD)	InChI=1S/C36H42N2.2BrH/c1-37(2,35-31-21-11-7-17-27(31)28-18-8-12-22-32(28)35)25-15-5-6-16-26-38(3,4)36-33-23-13-9-19-29(33)30-20-10-14-24-34(30)36;;/h7-14,17-24,35-36H,5-6,15-16,25-26H2,1-4H3;2*1H/q+2;;/p-2
46936789	6035(DrugBank)	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
16659841	3716(TTD)|3717(TTD)	InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
25244225	462(KEGG)|2159(TTD)	InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/t2-,3?,4-,5?,6+,7?,8?,9?,11?,12-/m1/s1
657381	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1/t14-,15+,16?,17?;
441344	1128(KEGG)	InChI=1S/C19H35NO2.ClH/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17;/h17H,3-16H2,1-2H3;1H
5280863	133688(DrugBank)	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
448970	3320(DrugBank)	InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
4495	8797(TTD)|5743(KEGG)|8795(TTD)	InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
1349907	7173(DrugBank,KEGG,TTD)	InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
5326888	2155(DrugBank)	InChI=1S/C29H39N7O6S/c1-3-13-42-21-9-10-23-22(15-21)20(17-33-23)14-25(36-43(40,41)4-2)29(39)35-24(11-12-26(30)37)28(38)34-16-18-5-7-19(8-6-18)27(31)32/h5-10,15,17,24-25,33,36H,3-4,11-14,16H2,1-2H3,(H2,30,37)(H3,31,32)(H,34,38)(H,35,39)/t24-,25+/m0/s1
46936324	280(DrugBank)|279(DrugBank)	InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8+,9+,10+,11-,12-,13-/m0/s1
1514	760(DrugBank)	InChI=1S/C13H12N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-8H,1H3,(H2,14,16,17)
65906	3269(KEGG,TTD)	InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
5284533	5241(KEGG)	InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1
4906	6336(KEGG)|6323(KEGG)|6331(DrugBank,KEGG,TTD)|6332(KEGG)|8911(KEGG)|6326(KEGG)|6328(KEGG)	InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)
5284627	2898(KEGG)|55879(DrugBank)|775(KEGG)|2556(DrugBank)|779(KEGG)|2897(DrugBank,KEGG,TTD)|2559(DrugBank)|6323(DrugBank,KEGG)|6331(KEGG)|6334(KEGG)|2561(DrugBank)|2565(DrugBank)|2890(KEGG)|760(DrugBank)|776(KEGG)|2567(DrugBank)|2893(KEGG)|2900(KEGG)|2563(DrugBank)|2901(KEGG)|6329(KEGG)|2555(DrugBank)|2557(DrugBank)|778(KEGG)|2899(KEGG)|6326(KEGG)|6328(KEGG)|2892(KEGG)|2554(DrugBank)|2562(DrugBank)|2560(DrugBank)|762(DrugBank)|2566(DrugBank)|2891(KEGG)|2568(DrugBank)|6335(KEGG)|2558(DrugBank)|2564(DrugBank)	InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
46937086	51426(DrugBank)	InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1
70881	5153(KEGG)|5143(KEGG)|5136(KEGG)|10846(KEGG)|5141(KEGG)|5151(KEGG)|50940(KEGG)|5137(KEGG)|5139(KEGG)|5144(KEGG)|27115(KEGG)|8622(KEGG)|5142(KEGG)|5138(KEGG)|5140(KEGG)|5150(KEGG)	InChI=1S/C20H21NO2.ClH/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14;/h5-9,11-13H,4,10H2,1-3H3;1H
5284569	4985(DrugBank,TTD)|4988(DrugBank,KEGG)	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1
46937163	1520(DrugBank)	InChI=1S/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2
9547958	5770(DrugBank)	InChI=1S/C13H9BrO6S/c14-9-10(20-5-8(16)17)12(13(18)19)21-11(9)6-1-3-7(15)4-2-6/h1-4,15H,5H2,(H,16,17)(H,18,19)
12106168	1432(DrugBank)	InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)
53708	5139(DrugBank,KEGG)|5140(KEGG)	InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)
11285792	1234(TTD)	InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
27991	553(KEGG)|554(KEGG,TTD)|552(KEGG)|2157(KEGG)	InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)
5744	2908(KEGG)	InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
56603693	5540(TTD)|100996758(TTD)	InChI=1S/C185H286N52O58S2/c1-20-92(10)144(172(282)222-122(83-136(189)246)161(271)213-115(64-75-297-19)158(268)218-120(78-90(6)7)163(273)229-146(99(17)239)181(292)295-231-117(33-24-68-202-185(197)198)175(285)236-72-27-36-131(236)167(277)214-110(32-23-67-201-184(195)196)154(264)224-126(178(288)289)81-102-43-51-106(242)52-44-102)227-164(274)121(79-100-39-47-104(240)48-40-100)220-153(263)109(31-22-66-200-183(193)194)209-152(262)108(30-21-65-199-182(191)192)210-159(269)118(76-88(2)3)219-162(272)123(85-141(253)254)217-148(258)94(12)204-150(260)97(15)230-293-179(290)127(82-103-45-53-107(243)54-46-103)225-157(267)111(55-59-134(187)244)208-147(257)95(13)205-151(261)114(63-74-296-18)212-155(265)112(56-60-135(188)245)211-156(266)113(57-61-139(249)250)215-168(278)132-37-29-73-237(132)177(287)145(98(16)238)228-149(259)96(14)206-165(275)124(84-137(190)247)232-294-180(291)128(86-142(255)256)207-138(248)87-203-166(276)129-34-25-70-234(129)176(286)125(80-101-41-49-105(241)50-42-101)223-171(281)143(91(8)9)226-170(280)133-38-28-71-235(133)174(284)116(58-62-140(251)252)216-160(270)119(77-89(4)5)221-169(279)130-35-26-69-233(130)173(283)93(11)186/h39-54,88-99,108-133,143-146,230-232,238-243H,20-38,55-87,186H2,1-19H3,(H2,187,244)(H2,188,245)(H2,189,246)(H2,190,247)(H,203,276)(H,204,260)(H,205,261)(H,206,275)(H,207,248)(H,208,257)(H,209,262)(H,210,269)(H,211,266)(H,212,265)(H,213,271)(H,214,277)(H,215,278)(H,216,270)(H,217,258)(H,218,268)(H,219,272)(H,220,263)(H,221,279)(H,222,282)(H,223,281)(H,224,264)(H,225,267)(H,226,280)(H,227,274)(H,228,259)(H,229,273)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,288,289)(H4,191,192,199)(H4,193,194,200)(H4,195,196,201)(H4,197,198,202)
11696609	9212(TTD)|6790(TTD)	InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13,20,25H,2-3,5-8,11H2,(H2,21,24,27)/b18-17-
46936877	4830(DrugBank)	InChI=1S/C9H13FN2O10P2/c10-5-3-8(12-2-1-7(13)11-9(12)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8H,3-4H2,(H,18,19)(H,11,13,14)(H2,15,16,17)/t5-,6+,8-/m0/s1
493570	55312(DrugBank)|645(DrugBank)	InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
6869	6564(DrugBank)	InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
56603735	2693(TTD)	InChI=1S/C31H38N4O3/c1-31(2,32)19-11-16-27(36)34(4)26(21-22-17-18-23-12-9-10-15-25(23)20-22)30(38)35(5)28(29(37)33-3)24-13-7-6-8-14-24/h6-18,20,26,28H,19,21,32H2,1-5H3,(H,33,37)/b16-11+/t26-,28-/m1/s1
5288266	7099(DrugBank)|23643(DrugBank)	InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1
439693	100(DrugBank,KEGG,TTD)	InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
18608234	2904(KEGG)|2905(KEGG)|2903(KEGG)|2902(KEGG)|2906(KEGG)	InChI=1S/C15H17FN4O2.C6H12O7/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1
156333	1813(TTD)	InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1
24971313	1017(DrugBank)	InChI=1S/C16H23N7/c1-10(2)20-15-7-14(21-13-5-3-12(18)4-6-13)22-16-11(8-17)9-19-23(15)16/h7,9-10,12-13,20H,3-6,18H2,1-2H3,(H,21,22)
3519	151(DrugBank,KEGG)|152(KEGG)|150(DrugBank,KEGG)	InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15)
56603730	2912(TTD)|2913(TTD)	InChI=1S/C11H16N2O5/c1-4(12)8(14)13-11(10(17)18)3-2-5-6(7(5)11)9(15)16/h4-7H,2-3,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t4-,5-,6+,7-,11-/m0/s1
5464072	43(KEGG)	InChI=1S/C7H8N2O.CH4O3S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)/b7-6+;
11538992	1803(DrugBank)	InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1
5327131	1017(DrugBank)	InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
65999	5468(DrugBank)|185(DrugBank,KEGG,TTD)	InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)
446744	1719(DrugBank)	InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)
9547909	2339(DrugBank)|100529261(DrugBank)|2342(DrugBank)	InChI=1S/C24H29ClN4O2S/c1-32(30,31)29-11-6-17(7-12-29)23-20-5-4-19(25)16-21(20)22(28-13-9-26-10-14-28)15-18-3-2-8-27-24(18)23/h2-5,8,15-17,23,26H,6-7,9-14H2,1H3/t23-/m0/s1
46936411	2058(DrugBank)	InChI=1S/C15H21N7O7S/c16-12-9-13(19-5-18-12)22(6-20-9)15-11(24)10(23)8(29-15)4-28-30(26,27)21-14(25)7-2-1-3-17-7/h5-8,10-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t7-,8-,10-,11+,15+/m0/s1
448660	5770(DrugBank)	InChI=1S/C19H17Br2NO5S/c1-4-15-17(18(23)10-7-13(20)19(24)14(21)8-10)12-6-5-11(9-16(12)27-15)28(25,26)22(2)3/h5-9,24H,4H2,1-3H3
8550	1636(TTD)|6571(DrugBank)	InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
6438339	5265(TTD)	InChI=1S/C23H29N.ClH/c1-3-23(22-14-8-5-9-15-22,24(2)19-21-16-17-21)18-10-13-20-11-6-4-7-12-20;/h4-15,21H,3,16-19H2,1-2H3;1H/b13-10+;
11691442	7465(DrugBank)	InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28)
2161	6284(DrugBank)|3562(DrugBank)|6283(DrugBank)|2246(DrugBank)	InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)
166589	1813(KEGG)|1815(KEGG)|1814(KEGG)	InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1
9934347	5747(DrugBank)	InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)
447622	2263(DrugBank)	InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)
446127	5972(DrugBank)	InChI=1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1
4195	148(DrugBank,KEGG)|147(DrugBank,KEGG)|146(DrugBank,KEGG)	InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)
5950	18(TTD)	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
3494	1131(DrugBank)|1128(DrugBank)|1129(DrugBank)	InChI=1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1
9548598	9265(DrugBank)	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4-,5-,6?/m0/s1
9890801	5732(TTD)	InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
5719	706(DrugBank)|2554(DrugBank)	InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3
53297362	6344(KEGG)	InChI=1S/C128H218N44O38/c1-59(2)44-79(118(204)171-98(65(13)14)101(132)187)152-94(181)54-148-105(191)76(32-35-90(130)178)157-114(200)82(47-62(7)8)164-116(202)83(48-63(9)10)162-109(195)74(30-24-40-145-127(137)138)154-111(197)77(33-36-91(131)179)158-115(201)81(46-61(5)6)160-108(194)73(29-23-39-144-126(135)136)153-103(189)67(16)150-93(180)53-147-102(188)66(15)151-107(193)72(28-22-38-143-125(133)134)155-113(199)80(45-60(3)4)161-110(196)75(31-25-41-146-128(139)140)156-120(206)88(57-174)168-117(203)84(49-64(11)12)163-112(198)78(34-37-96(183)184)159-121(207)89(58-175)169-124(210)100(69(18)177)172-119(205)85(50-70-26-20-19-21-27-70)166-123(209)99(68(17)176)170-95(182)55-149-106(192)86(52-97(185)186)165-122(208)87(56-173)167-104(190)71(129)51-92-141-42-43-142-92/h19-21,26-27,42-43,59-69,71-89,98-100,173-177H,22-25,28-41,44-58,129H2,1-18H3,(H2,130,178)(H2,131,179)(H2,132,187)(H,141,142)(H,147,188)(H,148,191)(H,149,192)(H,150,180)(H,151,193)(H,152,181)(H,153,189)(H,154,197)(H,155,199)(H,156,206)(H,157,200)(H,158,201)(H,159,207)(H,160,194)(H,161,196)(H,162,195)(H,163,198)(H,164,202)(H,165,208)(H,166,209)(H,167,190)(H,168,203)(H,169,210)(H,170,182)(H,171,204)(H,172,205)(H,183,184)(H,185,186)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)(H4,139,140,146)
3510	3359(DrugBank)	InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
15	367(DrugBank)|3292(DrugBank)	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3
38102	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C22H25N3O.ClH/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21;/h1-9,16,19,23H,10-15H2,(H,24,26);1H
5327045	5770(DrugBank)	InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
3016	200959(DrugBank)|55879(DrugBank,KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2569(DrugBank)|706(DrugBank)|2567(DrugBank,KEGG)|2563(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|2554(DrugBank,KEGG)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|2568(DrugBank,KEGG)|2558(DrugBank,KEGG)|2564(DrugBank,KEGG)	InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
46936382	5770(DrugBank)	InChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m1/s1
10071196	3356(TTD)	InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)
16129664	4157(DrugBank)	InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58?,59-,60-,61-,64-/m0/s1
5284604	4985(DrugBank)|4988(DrugBank,TTD)	InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
9823820	3791(TTD)	InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)
84704	3479(DrugBank)|4129(DrugBank)	InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
9600423	5644(DrugBank)	InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-
394493	7298(TTD)	InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)
2145	1588(DrugBank,KEGG,TTD)|1583(DrugBank,TTD)	InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)
11270500	1017(DrugBank)	InChI=1S/C23H29N7O2/c1-16(2)30-17(3)25-14-21(30)20-8-9-24-23(27-20)26-18-4-6-19(7-5-18)28-10-12-29(13-11-28)22(32)15-31/h4-9,14,16,31H,10-13,15H2,1-3H3,(H,24,26,27)
447962	1017(DrugBank)|890(DrugBank)	InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)
4507	8912(DrugBank)|9254(DrugBank)|775(DrugBank,KEGG)|779(DrugBank,KEGG)|783(DrugBank)|776(DrugBank,KEGG)|778(KEGG)|786(DrugBank,TTD)|781(DrugBank,TTD)	InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
24788740	208(TTD)|207(TTD)|10000(TTD)	InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
69594	767(KEGG)|377677(KEGG)|771(KEGG)|760(KEGG)|23632(KEGG)|11238(KEGG)|765(KEGG)|766(KEGG)|768(KEGG)|763(KEGG)|762(KEGG)|761(KEGG)|759(KEGG)	InChI=1S/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13)
5288615	6868(DrugBank)	InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
9677	367(KEGG)	InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1
46936826	487(DrugBank)|3643(DrugBank)|547(DrugBank)|8566(DrugBank)|5230(DrugBank)	InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8+,11+/m0/s1
11949646	6524(TTD)	InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
57363	6718(DrugBank)|6715(DrugBank,KEGG)|6716(DrugBank,KEGG)|79644(KEGG)	InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
5281070	3269(KEGG)	InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t15-;/m0./s1
6456015	3791(KEGG,TTD)|5979(KEGG)|5159(KEGG)|2324(KEGG)|1435(KEGG)|2322(KEGG,TTD)|5156(KEGG)|3815(KEGG,TTD)|2321(KEGG)	InChI=1S/C22H27FN4O2.C4H6O5/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28;5-2(4(8)9)1-3(6)7/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28);2,5H,1H2,(H,6,7)(H,8,9)/b17-12-;/t;2-/m.0/s1
16132438	3643(KEGG,TTD)	InChI=1S/C158H234N40O42S2.C99H155N25O35S4/c1-79(2)57-104(181-131(213)86(15)173-136(218)102(50-53-125(211)212)179-152(234)127(84(11)12)194-148(230)107(60-82(7)8)184-145(227)113(67-95-70-166-78-172-95)189-150(232)115(74-199)176-123(208)73-170-134(216)116(75-241)191-140(222)105(58-80(3)4)182-144(226)112(66-94-69-165-77-171-94)188-138(220)101(48-51-119(161)204)178-146(228)114(68-120(162)205)190-153(235)126(83(9)10)193-132(214)98(160)61-89-31-21-18-22-32-89)139(221)185-110(64-92-40-44-96(202)45-41-92)142(224)183-106(59-81(5)6)147(229)195-128(85(13)14)154(236)192-117(76-242)135(217)169-71-121(206)174-100(49-52-124(209)210)137(219)177-99(38-29-55-167-158(163)164)133(215)168-72-122(207)175-108(62-90-33-23-19-24-34-90)141(223)186-109(63-91-35-25-20-26-36-91)143(225)187-111(65-93-42-46-97(203)47-43-93)149(231)196-129(87(16)200)155(237)180-103(37-27-28-54-159)156(238)198-56-30-39-118(198)151(233)197-130(88(17)201)157(239)240;1-12-46(9)77(121-73(134)36-100)97(156)122-76(45(7)8)95(154)108-56(25-29-75(137)138)80(139)105-54(23-27-70(102)131)83(142)117-66(40-161)93(152)119-68(42-163)94(153)124-79(48(11)127)98(157)116-64(38-126)90(149)123-78(47(10)13-2)96(155)120-67(41-162)92(151)115-63(37-125)89(148)110-58(31-44(5)6)85(144)111-59(32-49-14-18-51(128)19-15-49)86(145)106-53(22-26-69(101)130)81(140)109-57(30-43(3)4)84(143)107-55(24-28-74(135)136)82(141)113-61(34-71(103)132)88(147)112-60(33-50-16-20-52(129)21-17-50)87(146)118-65(39-160)91(150)114-62(99(158)159)35-72(104)133/h18-26,31-36,40-47,69-70,77-88,98-118,126-130,199-203,241-242H,27-30,37-39,48-68,71-76,159-160H2,1-17H3,(H2,161,204)(H2,162,205)(H,165,171)(H,166,172)(H,168,215)(H,169,217)(H,170,216)(H,173,218)(H,174,206)(H,175,207)(H,176,208)(H,177,219)(H,178,228)(H,179,234)(H,180,237)(H,181,213)(H,182,226)(H,183,224)(H,184,227)(H,185,221)(H,186,223)(H,187,225)(H,188,220)(H,189,232)(H,190,235)(H,191,222)(H,192,236)(H,193,214)(H,194,230)(H,195,229)(H,196,231)(H,197,233)(H,209,210)(H,211,212)(H,239,240)(H4,163,164,167);14-21,43-48,53-68,76-79,125-129,160-163H,12-13,22-42,100H2,1-11H3,(H2,101,130)(H2,102,131)(H2,103,132)(H2,104,133)(H,105,139)(H,106,145)(H,107,143)(H,108,154)(H,109,140)(H,110,148)(H,111,144)(H,112,147)(H,113,141)(H,114,150)(H,115,151)(H,116,157)(H,117,142)(H,118,146)(H,119,152)(H,120,155)(H,121,134)(H,122,156)(H,123,149)(H,124,153)(H,135,136)(H,137,138)(H,158,159)/t86-,87+,88+,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,126-,127-,128-,129-,130-;46-,47-,48+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,76-,77-,78-,79-/m00/s1
9883933	8911(TTD)|8913(TTD)	InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)
152943	3352(KEGG)	InChI=1S/C14H17N3O.C4H6O4.H2O/c1-16-9-3-5-13-11(7-9)10-6-8(14(15)18)2-4-12(10)17-13;5-3(6)1-2-4(7)8;/h2,4,6,9,16-17H,3,5,7H2,1H3,(H2,15,18);1-2H2,(H,5,6)(H,7,8);1H2/t9-;;/m1../s1
772	3053(DrugBank)|462(DrugBank)|2159(TTD)	InChI=1S/C26H42N2O37S5/c1-4(30)27-7-9(31)13(6(56-23(7)39)3-55-67(43,44)45)58-26-19(65-70(52,53)54)12(34)16(20(62-26)22(37)38)60-24-8(28-66(40,41)42)15(63-68(46,47)48)14(5(2-29)57-24)59-25-18(64-69(49,50)51)11(33)10(32)17(61-25)21(35)36/h5-20,23-26,28-29,31-34,39H,2-3H2,1H3,(H,27,30)(H,35,36)(H,37,38)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
46936472	280(DrugBank)	InChI=1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4+,5-,6+,7-/m1/s1
1759	760(DrugBank)	InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
446239	760(DrugBank)	InChI=1S/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
248271	367(KEGG)	InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1
38945	6323(KEGG)|6331(DrugBank,KEGG,TTD)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)
17756743	3932(DrugBank)	InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)
4369551	2100(DrugBank)|8648(DrugBank)	InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,18-19H
3081912	6754(KEGG)|6755(KEGG)|6751(KEGG)|6753(KEGG)|6752(KEGG)	InChI=1S/C63H87N13O19S2.In/c1-37(78)48(34-77)70-62(94)50-36-97-96-35-49(71-58(90)45(25-39-13-5-3-6-14-39)66-51(80)29-75(31-53(83)84)23-21-74(30-52(81)82)22-24-76(32-54(85)86)33-55(87)88)61(93)68-46(26-40-15-7-4-8-16-40)59(91)69-47(27-41-28-65-43-18-10-9-17-42(41)43)60(92)67-44(19-11-12-20-64)57(89)73-56(38(2)79)63(95)72-50;/h3-10,13-18,28,37-38,44-50,56,65,77-79H,11-12,19-27,29-36,64H2,1-2H3,(H,66,80)(H,67,92)(H,68,93)(H,69,91)(H,70,94)(H,71,90)(H,72,95)(H,73,89)(H,81,82)(H,83,84)(H,85,86)(H,87,88);/q;+3/p-3
115355	3242(DrugBank,KEGG)	InChI=1S/C14H10F3NO5/c15-14(16,17)7-4-5-8(9(6-7)18(22)23)13(21)12-10(19)2-1-3-11(12)20/h4-6,12H,1-3H2
115147	805(DrugBank)|808(DrugBank)|54205(DrugBank)|801(DrugBank)	InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m1/s1
653	79001(TTD)	
446276	760(DrugBank)	InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m1/s1
3038497	55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|2567(KEGG)|2563(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2568(KEGG)|2558(KEGG)|2564(KEGG)	InChI=1S/C13H21O5P.2Na/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16;;/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16);;/q;2*+1/p-2
54685524	79001(KEGG)|1728(KEGG)	InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3
25170420	5743(KEGG)|5742(KEGG)	InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
6834	1131(DrugBank)|1133(DrugBank)|1132(DrugBank)|1128(DrugBank)|1129(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
24798097	4846(DrugBank)|4842(DrugBank)	InChI=1S/C20H28ClN5/c1-14-8-18(26-20(22)9-14)10-16-12-24-13-19(16)25-7-6-23-11-15-2-4-17(21)5-3-15/h2-5,8-9,16,19,23-25H,6-7,10-13H2,1H3,(H2,22,26)/t16-,19+/m0/s1
5459361	912(DrugBank)	InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
5741	43(KEGG)	InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H
69672	1806(DrugBank)	InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
5599	1610(DrugBank)	InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15)
2734054	1803(DrugBank)	InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1
2265	3251(DrugBank)|3614(TTD)	InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)
41867	7155(KEGG,TTD)|1105(DrugBank)|7153(DrugBank,KEGG,TTD)	InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1
6037	2352(DrugBank,TTD)|2350(DrugBank,TTD)	InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
17753852	5604(DrugBank)	InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m1/s1
5282237	5731(KEGG)	InChI=1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1
4369568	2099(DrugBank)	InChI=1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1
11500273	3162(DrugBank)	InChI=1S/C15H17ClN2O2/c16-14-3-1-13(2-4-14)5-6-15(19-9-10-20-15)11-18-8-7-17-12-18/h1-4,7-8,12H,5-6,9-11H2
9547959	5770(DrugBank)	InChI=1S/C13H9BrO5S/c14-9-10(19-6-8(15)16)12(13(17)18)20-11(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16)(H,17,18)
23724825	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C18H24NO4.CH4O4S/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;1-5-6(2,3)4/h3-7,12-17,20H,8-10H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/t12?,13-,14+,15+,16?,17?;/m1./s1
5284472	3269(KEGG)	InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;
5326979	4317(DrugBank)	InChI=1S/C17H17N3O3/c1-20(17(21)19-22)10-11-23-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9,22H,10-11H2,1H3,(H,19,21)
5479847	1723(TTD)	
4369433	1111(DrugBank)	InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)
20843156	5972(DrugBank)	InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1
5459861	308(DrugBank)	InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1
1755	210(DrugBank)	InChI=1S/C10H16O5/c11-8(6-7-10(14)15)4-2-1-3-5-9(12)13/h1-7H2,(H,12,13)(H,14,15)
3777159	7422(DrugBank)|79661(DrugBank)|262(DrugBank)|1634(DrugBank)|124583(DrugBank)	InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1
151483	3934(DrugBank)	InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1
5287565	353(DrugBank)	InChI=1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)
6324649	6853(DrugBank)|683(DrugBank)|10295(DrugBank)	InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7+,10+/m0/s1
2182	5139(KEGG,TTD)|5140(KEGG)	InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)
11701820	23621(DrugBank,TTD)	InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
445375	2027(DrugBank)	InChI=1S/C2H6NO5P/c4-2(3-5)1-9(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)
1032	10243(DrugBank)	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
183088	153(TTD)	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13+,14-,15+,16+/m1/s1
25138203	23621(DrugBank)	InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)
443872	4306(KEGG)	InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
5276507	9453(DrugBank)	InChI=1S/C9H22O7P2/c1-2-3-4-5-6-7-8-9(10,17(11,12)13)18(14,15)16/h10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)
16130966	2798(TTD)	InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63?,64-,65+,66+,67-,68?/m1/s1
5413034	1312(DrugBank)	InChI=1S/C15H10O4/c16-12-7-6-10-11(9-4-2-1-3-5-9)8-13(17)19-15(10)14(12)18/h1-8,16,18H
342	3630(DrugBank)	InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
3033332	3274(KEGG)	InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;
4943	55879(DrugBank,KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2567(DrugBank,KEGG)|2563(DrugBank,KEGG)|2166(TTD)|2555(DrugBank,KEGG)|6329(DrugBank)|2557(DrugBank,KEGG)|6326(DrugBank)|2554(DrugBank,KEGG)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2568(DrugBank,KEGG)|2558(DrugBank,KEGG)|2564(DrugBank,KEGG)	InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
5289388	118881(DrugBank)	InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32-/m1/s1
6420019	3269(KEGG)	InChI=1S/C18H22N2.ClH/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18H,12-15H2,1H3;1H
2540	186(TTD)|185(KEGG)	InChI=1S/C33H34N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3,(H,35,36,37,38)
16004692	1909(KEGG)|1910(KEGG)	InChI=1S/C19H20Br2N6O4S/c1-2-7-26-32(28,29)27-17-16(13-3-5-14(20)6-4-13)18(25-12-24-17)30-8-9-31-19-22-10-15(21)11-23-19/h3-6,10-12,26H,2,7-9H2,1H3,(H,24,25,27)
6918562	7422(DrugBank)|3576(DrugBank)|3082(DrugBank)|2247(DrugBank)	InChI=1S/C46H83N13O11/c1-12-18-30(39(64)55-36(26(7)13-2)42(67)53-31(19-16-21-50-46(47)48)45(70)59-22-17-20-32(59)40(65)49-15-4)52-44(69)38(28(9)60)57-43(68)37(27(8)14-3)56-41(66)35(25(5)6)54-33(62)23-51-34(63)24-58(11)29(10)61/h25-28,30-32,35-38,60H,12-24H2,1-11H3,(H,49,65)(H,51,63)(H,52,69)(H,53,67)(H,54,62)(H,55,64)(H,56,66)(H,57,68)(H4,47,48,50)/t26-,27-,28+,30-,31-,32-,35-,36-,37+,38-/m0/s1
54891	1636(KEGG)	InChI=1S/C25H30N2O5.ClH/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30;/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30);1H/t17-,21-,22-;/m0./s1
11712649	6790(TTD)	InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
656778	2908(KEGG)	InChI=1S/C29H35FO5/c1-18-13-23-22-10-9-20-14-21(31)11-12-26(20,2)28(22,30)24(32)15-27(23,3)29(18,34)25(33)17-35-16-19-7-5-4-6-8-19/h4-8,11-12,14,18,22-24,32,34H,9-10,13,15-17H2,1-3H3/t18-,22+,23+,24+,26+,27+,28+,29+/m1/s1
16132283	2642(KEGG)	InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1
2284	2550(DrugBank,KEGG)|9568(DrugBank,KEGG)	InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
35375	5743(KEGG)|5742(KEGG)	InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2
10869340	5644(DrugBank)	InChI=1S/C14H11FN4O/c15-8-2-4-12(20)9(6-8)14-18-10-3-1-7(13(16)17)5-11(10)19-14/h1-6,18-19H,(H3,16,17)/b14-9-
108173	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C11H16N2O.ClH/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12;/h4-6,9H,12H2,1-3H3,(H,13,14);1H
1122713	10846(DrugBank)	InChI=1S/C21H18N2O2S/c1-24-16-9-5-14(6-10-16)19-20(15-7-11-17(25-2)12-8-15)23-21(22-19)18-4-3-13-26-18/h3-13H,1-2H3,(H,22,23)
5850	57053(DrugBank)|1137(TTD)|1136(DrugBank)|1143(DrugBank)	InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2
5324346	6532(DrugBank,KEGG)	InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/b20-14+
688267	1636(DrugBank)	InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m0/s1
6443207	23411(TTD)	InChI=1S/C12H18N2O3/c1-7(2)5-9-11(15)14(17)12(16)10(13-9)6-8(3)4/h5,7-8,17H,6H2,1-4H3/b9-5-
66577005	1586(TTD)	InChI=1S/C18H17N3O2.C10H11NO5/c1-19-17(22)14-3-2-13-9-15(5-4-12(13)8-14)18(23)6-7-21-11-20-10-16(18)21;12-7(8(13)10(15)16)9(14)11-6-4-2-1-3-5-6/h2-5,8-11,23H,6-7H2,1H3,(H,19,22);1-5,7-8,12-13H,(H,11,14)(H,15,16)/t;7-,8-/m.0/s1
6323527	1990(DrugBank)	InChI=1S/C13H16N2O7S/c1-2-9(8-16)12(13(17)18)7-14-23(21,22)11-5-3-10(4-6-11)15(19)20/h3-6,8-9,12,14H,2,7H2,1H3,(H,17,18)/t9-,12-/m1/s1
444238	2147(DrugBank)	InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1
10132	4200(DrugBank)	InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)
10442	375(DrugBank)	InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
127912	3356(TTD)|1813(TTD)|3350(TTD)	InChI=1S/C22H27N5OS/c23-19-9-3-1-7-17(19)22(28)24-11-5-6-12-26-13-15-27(16-14-26)21-18-8-2-4-10-20(18)29-25-21/h1-4,7-10H,5-6,11-16,23H2,(H,24,28)
83242	5644(DrugBank)	InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
9600408	3938(DrugBank)	InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1
24779678	1457(DrugBank)	InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
2153	5153(KEGG)|5143(KEGG)|5136(KEGG)|3066(DrugBank)|10846(KEGG)|135(DrugBank,KEGG)|5141(DrugBank,KEGG)|8654(DrugBank)|5151(KEGG)|50940(KEGG)|5137(KEGG)|5139(DrugBank,KEGG)|5144(KEGG)|27115(KEGG)|8622(KEGG)|5142(DrugBank,KEGG)|136(DrugBank)|134(DrugBank,KEGG)|5138(KEGG)|5140(KEGG)|5150(KEGG)	InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
444746	5837(DrugBank)	InChI=1S/C23H23ClFN3O3/c24-16-3-6-19-15(12-16)13-20(26-19)22(30)27-21(11-14-1-4-17(25)5-2-14)23(31)28-9-7-18(29)8-10-28/h1-6,12-13,18,21,26,29H,7-11H2,(H,27,30)/t21-/m0/s1
441281	3269(DrugBank,TTD)	InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;13H,1-2H3
9824145	1137(TTD)	InChI=1S/C14H22N2O/c1-11(2)17-14-8-13(9-16-10-14)7-5-6-12(3)15-4/h5,7-12,15H,6H2,1-4H3/b7-5+/t12-/m0/s1
23661207	3579(TTD)	InChI=1S/C17H17Cl2FN4O4S.ClH/c18-10-4-5-13(23-17(26)22-12-3-1-2-11(20)14(12)19)15(25)16(10)29(27,28)24-8-6-21-7-9-24;/h1-5,21,25H,6-9H2,(H2,22,23,26);1H
4747	147(DrugBank,TTD)|1813(KEGG)|1812(DrugBank)|150(DrugBank)	InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2
2386	5644(DrugBank)	InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
447994	5770(DrugBank)	InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
4471892	1508(DrugBank)	InChI=1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2
65348	7155(KEGG)|7153(KEGG)	InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22-,27-;/m0./s1
444972	2805(DrugBank)|3458(TTD)	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
91513	3269(KEGG)	InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H
657087	383(DrugBank)	InChI=1S/C4H10N4O3/c5-2(3(9)10)1-7-4(6)8-11/h2,11H,1,5H2,(H,9,10)(H3,6,7,8)/t2-/m0/s1
16685683	5777(TTD)	InChI=1S/2C6H9O7.3Na.11H2O.O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8H,1H2,(H,12,13);;;;11*1H2;;;/q2*-3;3*+1;;;;;;;;;;;;;2*+3/p-3
5462350	4988(KEGG)	InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1
8179	43(DrugBank)	InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3
19650	4988(TTD)	InChI=1S/C30H32N2O2.ClH/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27;/h3-17H,2,18-23H2,1H3;1H
4911	55867(DrugBank)|9356(DrugBank,TTD)|9376(DrugBank)|24145(DrugBank)	InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
57697	3269(TTD)	InChI=1S/C10H8N6O/c1-6-3-2-4-16-9(6)11-5-7(10(16)17)8-12-14-15-13-8/h2-5H,1H3,(H,12,13,14,15)
736234	2147(DrugBank)	InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1
6102691	2100(DrugBank)|8648(DrugBank)	InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H
5288582	4846(DrugBank)	InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1
449593	2628(DrugBank)|210(DrugBank)	InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/p+1
642324	404203(DrugBank)	InChI=1S/C6H15N/c1-5(2)4-6(3)7/h5-6H,4,7H2,1-3H3/t6-/m1/s1
71616	1595(TTD)	InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
83927	1131(KEGG,TTD)|1128(KEGG)	InChI=1S/2C10H17NOS.2ClH.H2O/c2*1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11;;;/h2*8-9H,2-7H2,1H3;2*1H;1H2/t2*8-,10-;;;/m11.../s1
14434	55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|2567(KEGG)|2563(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2568(KEGG)|2558(KEGG)|2564(KEGG)	InChI=1S/C21H23ClFN3O.2ClH/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;;/h5-10,13H,3-4,11-12,14H2,1-2H3;2*1H
636368	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/C23H28N2O3.C3H4O4/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17;4-2(5)1-3(6)7/h5-13,18,24-25H,14-15H2,1-4H3;1H2,(H,4,5)(H,6,7)
115366	64805(KEGG)	InChI=1S/C16H16ClNO2S.H2O4S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14;1-5(2,3)4/h2-5,7,9,15H,6,8,10H2,1H3;(H2,1,2,3,4)/t15-;/m0./s1
46937060	5468(DrugBank)	InChI=1S/C18H30O4/c1-2-3-4-5-6-7-11-16(19)13-10-14-17(20)12-8-9-15-18(21)22/h6-7,10,13,16,19H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10+/t16-/m0/s1
25210531	7374(DrugBank)	InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-5-4-24-16-8-10-2-1-3-11(6-10)14(21)22/h1-3,6-9H,4-5H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
46936425	5053(DrugBank)	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4-,6+/m1/s1
5326412	51228(DrugBank)|5817(DrugBank)	InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14-/t17-,18+/m1/s1
47938	4846(TTD)|4843(DrugBank)	InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3
444036	2908(KEGG,TTD)	InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
5289284	58(DrugBank)	InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1
9871420	6524(TTD)	InChI=1S/C26H38N2O9/c1-7-33-26(32)34-13-20-21(29)22(30)23(31)25(36-20)37-24-19(16(6)28(27-24)14(2)3)12-17-8-10-18(11-9-17)35-15(4)5/h8-11,14-15,20-23,25,29-31H,7,12-13H2,1-6H3/t20-,21-,22+,23-,25+/m1/s1
148140	142(DrugBank)	InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
5005498	1020(DrugBank)|983(DrugBank)|2932(DrugBank)	InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
16156223	729230(TTD)	InChI=1S/C58H62N24O22S6.2Na/c59-45(83)23-79(24-46(60)84)105(91,92)37-9-1-5-31(17-37)67-53-73-54(68-32-6-2-10-38(18-32)106(93,94)80(25-47(61)85)26-48(62)86)76-57(75-53)71-35-13-15-41(43(21-35)109(99,100)101)42-16-14-36(22-44(42)110(102,103)104)72-58-77-55(69-33-7-3-11-39(19-33)107(95,96)81(27-49(63)87)28-50(64)88)74-56(78-58)70-34-8-4-12-40(20-34)108(97,98)82(29-51(65)89)30-52(66)90;;/h1-22H,23-30H2,(H2,59,83)(H2,60,84)(H2,61,85)(H2,62,86)(H2,63,87)(H2,64,88)(H2,65,89)(H2,66,90)(H,99,100,101)(H,102,103,104)(H3,67,68,71,73,75,76)(H3,69,70,72,74,77,78);;/q;2*+1/p-2
19826721	1111(DrugBank)	InChI=1S/C13H17NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h4-5,8-10,14H,1-3,6-7H2,(H,15,16)
6256	7298(DrugBank,TTD)	InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19)/t5-,6+,7+/m0/s1
10904076	5644(DrugBank)	InChI=1S/C15H13BrN4O/c1-7-4-9(13(21)10(16)5-7)15-19-11-3-2-8(14(17)18)6-12(11)20-15/h2-6,19-20H,1H3,(H3,17,18)/b15-9-
11302	6718(DrugBank)	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1
445575	5916(DrugBank)	InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1
192197	1645(DrugBank)	InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
5288641	5837(DrugBank)	InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/b14-13-
46936931	1513(DrugBank)	InChI=1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24+/m0/s1
17754049	5066(DrugBank)	InChI=1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11-,12-/m1/s1
15906	2938(DrugBank)	InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2
11548	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H
628327	7125(DrugBank)	InChI=1S/C22H38O5/c1-21(2,3)18-22(4,5)19-6-8-20(9-7-19)27-17-16-26-15-14-25-13-12-24-11-10-23/h6-9,23H,10-18H2,1-5H3
5287845	1017(DrugBank)	InChI=1S/C16H9BrN2O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)14-15(20)9-3-1-2-4-11(9)18-14/h1-7,18H,(H,19,21)/b14-13-
447958	1017(DrugBank)|890(DrugBank)	InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)
9846239	4522(DrugBank)	InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15-/m1/s1
453549	4860(DrugBank)	InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6+,9+/m0/s1
46936319	9397(DrugBank)	InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28+,29-,30+,34+/m0/s1
24836902	4594(TTD)	InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+2;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1
216416	2099(TTD)	InChI=1S/C28H31NO2/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2/t26-,28+/m1/s1
11979316	553(KEGG)|554(KEGG,TTD)|552(KEGG)	InChI=1S/C46H65N15O12S2.C46H65N13O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25;47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53);1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)
2764	3757(DrugBank)|7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
44205240	3716(TTD)|3717(TTD)	InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
10421577	4889(TTD)	InChI=1S/C15H13N3/c1-11-14(13-8-5-9-16-10-13)18-15(17-11)12-6-3-2-4-7-12/h2-10H,1H3,(H,17,18)
25163987	5604(DrugBank)	InChI=1S/C16H14ClF2IN2O4/c17-11-5-8(20)1-4-13(11)21-15-10(2-3-12(18)14(15)19)16(25)22-26-7-9(24)6-23/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
23653514	760(DrugBank)	InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1
5359318	151(KEGG)|148(KEGG)|153(KEGG)|147(KEGG)|154(KEGG)|152(KEGG)|150(KEGG)|155(KEGG)|146(KEGG)	InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10-;/m00./s1
70846	79001(KEGG)	InChI=1S/C15H9ClO2/c16-10-7-5-9(6-8-10)13-14(17)11-3-1-2-4-12(11)15(13)18/h1-8,13H
23699544	185(KEGG)	InChI=1S/C30H24N4O8.K/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26;/h4-14H,3,15-16H2,1-2H3,(H,32,33,36);/q;+1/p-1
46936398	100(DrugBank)	InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2,4,6-7,10,13,15-17H,1,3H2,(H,11,12,18)/t4-,6-,7+,10+/m0/s1
176870	8856(DrugBank)|1956(DrugBank,TTD)	InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
6540273	1111(DrugBank)	InChI=1S/C12H14N4O3/c13-6-8(17)7-15-10-3-4-11(16(18)19)9-2-1-5-14-12(9)10/h1-5,8,15,17H,6-7,13H2/t8-/m0/s1
30668	151(KEGG)|150(DrugBank)	InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)
4034	9970(TTD)|3269(DrugBank,KEGG)	InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3
5360373	3978(DrugBank)|3980(DrugBank)	InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29?,30?,34-,35-,36-,37?,38?,39?,40?,41-,42?,43?,53?,54?/m0/s1
44602427	4282(DrugBank)	InChI=1S/C13H17NO3/c1-13(2,3)8-12(16)17-14-9-10-4-6-11(15)7-5-10/h4-7,9,14H,8H2,1-3H3
447725	1432(DrugBank)	InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2
11462853	3269(KEGG)	InChI=1S/C19H24N2.C3H6O3/c1-20-14-12-19(13-15-20)21(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17;1-2(4)3(5)6/h2-11,19H,12-16H2,1H3;2,4H,1H3,(H,5,6)
46936909	5328(DrugBank)	InChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m1/s1
11992464	4988(TTD)	InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16?,19?,20-,21?,22-/m0/s1
5282381	5733(DrugBank)|5732(DrugBank,KEGG)|5734(DrugBank)|5739(TTD)	InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1
23677829	5743(KEGG)|5742(KEGG)	InChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2/q;+1;;/p-1
65997	3359(TTD)	InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2
185462	1909(KEGG)|1910(KEGG)	InChI=1S/C27H29N5O6S.H2O/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24;/h5-15,33H,16-17H2,1-4H3,(H,30,31,32);1H2
11987860	4321(DrugBank)	InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1
3002337	6865(TTD)	InChI=1S/C23H32N2O2S.C7H7NO3/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4;8-4-1-2-5(7(10)11)6(9)3-4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28);1-3,9H,8H2,(H,10,11)
6253	5423(DrugBank)	InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1
25654	154(KEGG)	InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3
3121	203611(KEGG)|8912(KEGG)|18(DrugBank,KEGG)|10013(KEGG)|55869(KEGG)|6336(DrugBank)|9085(KEGG)|3065(KEGG)|3066(DrugBank,KEGG)|6323(DrugBank)|6331(DrugBank)|6334(DrugBank)|83933(KEGG)|51564(KEGG)|253175(KEGG)|6332(DrugBank)|8911(KEGG)|11280(DrugBank)|6327(DrugBank)|8841(KEGG)|6329(DrugBank)|6326(DrugBank)|6328(DrugBank)|4967(DrugBank)|10014(KEGG)|7915(DrugBank)|9759(KEGG)|9734(DrugBank,KEGG)|6330(DrugBank)|6324(DrugBank)|6335(DrugBank)|8913(KEGG)|9426(KEGG)|36(DrugBank)|55800(DrugBank)	InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
8094	5319(DrugBank)	InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
60815	4985(DrugBank)|4988(DrugBank,KEGG,TTD)|4986(DrugBank)	InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
5733	11251(DrugBank)	InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
6918537	1803(DrugBank)	InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
76008	4151(DrugBank)	InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3
46936476	4124(DrugBank)|11253(DrugBank)	InChI=1S/C8H12N2O6/c11-1-2-3(12)4(13)5(14)6-9-7(15)8(16)10(2)6/h2-6,11-14H,1H2,(H,9,15)/t2-,3-,4+,5-,6-/m1/s1
441309	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/2C18H29NO2.H2O4S/c2*1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14;1-5(2,3)4/h2*6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3;(H2,1,2,3,4)/t2*15-;/m11./s1
16040268	3683(DrugBank)	InChI=1S/C22H15Cl2N3O/c23-17-8-16(9-18(24)10-17)20-19(13-26)22(6-1-7-27(22)21(20)28)11-14-2-4-15(12-25)5-3-14/h2-5,8-10H,1,6-7,11H2/t22-/m0/s1
5288113	2516(DrugBank)	InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41-42H,3-13,15,19-36H2,1-2H3,(H,45,46)/b16-14-,18-17-/t37-,38-/m1/s1
9843941	5743(KEGG)|5742(KEGG)	InChI=1S/C16H14O3.C6H14N2O2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4-2-1-3-5(8)6(9)10/h2-11H,1H3,(H,18,19);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
44129620	4048(DrugBank)	InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
5790	7298(DrugBank,TTD)	InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
5702760	60490(DrugBank)|1806(DrugBank)|5447(DrugBank)|8986(DrugBank)|55312(DrugBank)|54363(DrugBank)|645(DrugBank)|1723(DrugBank)|4842(DrugBank)|6446(DrugBank)|55163(DrugBank)|51179(DrugBank)	InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12-,14-/m1/s1
444650	1990(DrugBank)	InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
160556	10157(DrugBank)	InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
11609955	3065(TTD)	InChI=1S/C16H19N3O4S/c1-18(2)11-13-3-6-15(7-4-13)24(22,23)19-10-9-14(12-19)5-8-16(20)17-21/h3-10,12,21H,11H2,1-2H3,(H,17,20)/b8-5+
448171	4067(DrugBank)|6714(DrugBank)|3932(DrugBank)	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19,20)/p+1
7464	1990(DrugBank)	InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
5288259	1513(DrugBank)	InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)27-19-10-13-25-28-19)26-22(31)32-15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,26,31)(H2,25,27,28,30)/t18-/m0/s1
9895468	553(TTD)	InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
46936393	2166(DrugBank)	InChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7+,11-10+,14-13+,17-16+/t25-/m1/s1
12389	4047(DrugBank)	InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
5568	1813(DrugBank,KEGG)|1812(DrugBank)|1128(DrugBank)|3357(DrugBank,TTD)|1129(DrugBank)	InChI=1S/C18H19F3N2S/c1-22(2)10-5-11-23-14-6-3-4-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21/h3-4,6-9,12H,5,10-11H2,1-2H3
9896036	3932(DrugBank)	InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25+/m1/s1
5702551	4846(DrugBank)|5053(DrugBank)|4843(DrugBank)|4842(DrugBank)	InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4-,6+/m1/s1
46937131	6714(DrugBank)	InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1
5951796	1017(DrugBank)|890(DrugBank)	InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
23663870	79581(TTD)	InChI=1S/C4H8O3.Na/c5-3-1-2-4(6)7;/h5H,1-3H2,(H,6,7);/q;+1/p-1
71478	6530(KEGG)	InChI=1S/C20H23N.ClH/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;/h2-5,7-10,15,21H,6,11-14H2,1H3;1H
4350931	1816(TTD)	InChI=1S/C20H22N2/c1-22-12-10-15-6-2-3-7-16(15)14-20-18(11-13-22)17-8-4-5-9-19(17)21-20/h2-9,21H,10-14H2,1H3
25254071	5294(TTD)|2475(TTD)	InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1
447652	1017(DrugBank)	InChI=1S/C14H13N5O/c1-9-13(19-8-4-3-5-12(19)16-9)11-6-7-15-14(18-11)17-10(2)20/h3-8H,1-2H3,(H,15,17,18,20)
56603722	1813(TTD)|3350(TTD)	InChI=1S/C24H27ClN2O3/c25-18-6-9-22-23(12-18)30-21(15-29-22)14-26-13-16-10-19-7-8-20(11-16)27(19)24(28)17-4-2-1-3-5-17/h1-6,9,12,16,19-21,26H,7-8,10-11,13-15H2/t16?,19-,20+,21-/m0/s1
656679	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C17H21NO4.BrH.3H2O/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;;;;/h2-6,11-16,19H,7-9H2,1H3;1H;3*1H2/t11?,12-,13-,14+,15?,16?;;;;/m1..../s1
14899645	7068(DrugBank)	InChI=1S/C15H20O/c1-3-5-6-7-8-13-9-11-14(12-10-13)15(16)4-2/h4,9-12H,2-3,5-8H2,1H3
24856041	9212(TTD)|6790(TTD)|6795(TTD)	InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)
56843795	2339(TTD)	InChI=1S/C29H22ClN3O2.C4H6O6/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21;5-1(3(7)8)2(6)4(9)10/h1,5-18,35H,2-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
23653530	5328(DrugBank)	InChI=1S/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)
4771	4129(DrugBank)|6531(DrugBank)|6530(DrugBank)|4128(DrugBank)|6532(DrugBank)	InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
46936947	4320(DrugBank)	InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36-/m0/s1
446805	2147(DrugBank)	InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)
43008	1813(DrugBank,KEGG)	InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)
25229546	5150(DrugBank)	InChI=1S/C15H10F2N2OS/c1-21-15-18-12-8-3-2-5-9(12)14(20)19(15)13-10(16)6-4-7-11(13)17/h2-8H,1H3
232446	2104(DrugBank)	InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2
4935	6336(DrugBank,KEGG)|6323(KEGG)|6331(KEGG,TTD)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3
46937129	4129(DrugBank)	InChI=1S/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2
46936693	5837(DrugBank)	InChI=1S/C9H14N2O7/c1-11-7(16)9(10-8(11)17)6(15)5(14)4(13)3(2-12)18-9/h3-6,12-15H,2H2,1H3,(H,10,17)/t3-,4-,5+,6-,9-/m1/s1
25171648	4233(TTD)	InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
5035	2100(DrugBank,KEGG)|2099(DrugBank,KEGG,TTD)	InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
11876263	4306(KEGG,TTD)	InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3/t18-,19-,20-,21+,25-,26-/m0/s1
9802673	151(KEGG)|148(KEGG)|153(KEGG)|147(KEGG)|154(KEGG)|152(KEGG)|150(KEGG)|155(KEGG)|146(KEGG)	InChI=1S/2C10H15NO.H2O4S/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;1-5(2,3)4/h2*3-8,10-12H,1-2H3;(H2,1,2,3,4)/t2*8-,10+;/m00./s1
23655000	4282(DrugBank)	InChI=1S/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,16H,1-5H2/b10-9-
448167	590(DrugBank)	InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)
6857688	2160(DrugBank)	InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
31703	7155(KEGG,TTD)|7153(DrugBank,KEGG,TTD)	InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
2997	55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|2567(KEGG)|2563(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2568(KEGG)|2558(KEGG)|2564(KEGG)	InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
5287586	43(DrugBank)	InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2
4888	5743(KEGG)|5742(KEGG)	InChI=1S/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)
441290	1135(DrugBank,TTD)|3359(DrugBank)|1129(DrugBank)	InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
4494	55799(DrugBank)|775(DrugBank,KEGG)|779(DrugBank,KEGG)|783(DrugBank)|776(DrugBank,KEGG)|778(KEGG)|781(DrugBank)	InChI=1S/C19H19N3O6/c1-10(2)28-19(24)15-11(3)21-14(9-20)17(18(23)27-4)16(15)12-6-5-7-13(8-12)22(25)26/h5-8,10,16,21H,1-4H3
10077130	2149(TTD)	InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
28864	3352(DrugBank)|151(DrugBank)|3356(DrugBank)|1816(DrugBank)|1813(DrugBank,KEGG)|1812(DrugBank)|3351(DrugBank)|152(DrugBank)|3358(DrugBank)|1815(DrugBank)|3350(DrugBank,KEGG)|1814(DrugBank)|150(DrugBank)|3357(DrugBank)	InChI=1S/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18+/m0/s1
56603682	7442(TTD)	InChI=1S/C21H12F6N4/c22-20(23,24)13-2-4-14(5-3-13)31-19-15-6-1-12(9-18(15)29-11-30-19)16-10-28-8-7-17(16)21(25,26)27/h1-11H,(H,29,30,31)
24989044	5294(TTD)	InChI=1S/C23H28N8O4/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15/h3-4,13-14H,2,5-12H2,1H3,(H2,24,26,27)(H,28,29,32)
456362	928(DrugBank)	InChI=1S/C16H33NO2.C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-15H2,1-3H3;4-14H2,1-3H3
60852	2224(DrugBank,KEGG,TTD)	InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
6323491	4160(TTD)|4159(TTD)	InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
23727982	1017(DrugBank)|890(DrugBank)	InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19)
46936581	79784(DrugBank)	InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14-/m1/s1
46936407	308(DrugBank)	InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
60837	7150(KEGG)	InChI=1S/C33H38N4O6.ClH.3H2O/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;;;;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H;3*1H2/t33-;;;;/m0..../s1
56329	1636(KEGG)	InChI=1S/C22H31N3O5.H2O/c1-2-30-22(29)18(13-12-16-8-4-3-5-9-16)23-17-10-6-14-24-15-7-11-19(21(27)28)25(24)20(17)26;/h3-5,8-9,17-19,23H,2,6-7,10-15H2,1H3,(H,27,28);1H2/t17-,18-,19-;/m0./s1
5795340	1457(DrugBank)	InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3
15983966	5347(TTD)	InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1
36920	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
11476171	3480(TTD)	InChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)
4659569	1312(DrugBank,KEGG,TTD)	InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
5289510	392399(DrugBank)	InChI=1S/C7H11NS/c1-3-6(2)7-8-4-5-9-7/h4-6H,3H2,1-2H3/t6-/m1/s1
46936701	122622(DrugBank)	InChI=1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10+/m0/s1
2141	5167(DrugBank)|251(DrugBank)	InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)
5482	1595(DrugBank,TTD)	InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
46936880	50(DrugBank)	InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m0/s1
5311217	775(KEGG)|779(KEGG)|776(KEGG)|778(KEGG)	InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+
4369502	8566(DrugBank)	InChI=1S/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1
56843373	116085(TTD)	InChI=1S/C18H17N3O2S/c1-11-19-20-18(24-10-17(22)23)21(11)16-9-8-13(12-6-7-12)14-4-2-3-5-15(14)16/h2-5,8-9,12H,6-7,10H2,1H3,(H,22,23)
54766	154(DrugBank,KEGG,TTD)	InChI=1S/C18H29N3O5/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7/h8-10,15,19,22H,11H2,1-7H3
17754131	5660(DrugBank)	InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1
967	1723(DrugBank)	InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
448662	5770(DrugBank)	InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)
2157	9254(DrugBank)|8912(DrugBank)|148(KEGG)|3752(KEGG)|3757(DrugBank,KEGG,TTD)|3762(KEGG)|153(DrugBank,KEGG)|3767(KEGG)|147(KEGG)|3768(KEGG)|3760(KEGG)|3764(KEGG)|3784(KEGG)|146(KEGG)|5243(KEGG)	InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
443388	7298(DrugBank)|4835(DrugBank)	InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
65332	1146(KEGG)|1140(KEGG)|1145(KEGG)|1144(KEGG)|1134(KEGG)	InChI=1S/C35H62N4O4.2BrH/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36;;/h26-33H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
65866	775(KEGG)|779(KEGG)|776(KEGG)|778(KEGG)|786(DrugBank,TTD)|781(TTD)	InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3
71360	3362(DrugBank)|148(DrugBank)|3356(DrugBank,KEGG,TTD)|1813(DrugBank,KEGG,TTD)|1812(DrugBank)|152(DrugBank)|3363(DrugBank)|1815(DrugBank)|3350(DrugBank)|1814(DrugBank)|3269(DrugBank)	InChI=1S/C24H27FN2O4/c1-16(28)18-4-7-21(23(14-18)29-2)30-13-3-10-27-11-8-17(9-12-27)24-20-6-5-19(25)15-22(20)31-26-24/h4-7,14-15,17H,3,8-13H2,1-2H3
5287465	6714(DrugBank)	InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)
5388929	331(DrugBank)	InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1
5282229	2908(KEGG)	InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3/b24-11+,25-19+/t28-,29-,30-,33+,34-,35-,36-/m0/s1
65814	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3
11236560	3791(TTD)	InChI=1S/C26H27N3O5/c1-17-25(26(30)27-2)21-6-4-19(16-24(21)33-17)34-23-7-8-28-22-15-18(3-5-20(22)23)32-14-11-29-9-12-31-13-10-29/h3-8,15-16H,9-14H2,1-2H3,(H,27,30)
9939609	7941(TTD)	InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
256737	2100(DrugBank)|57727(DrugBank)	InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1
11705956	1360(DrugBank)	InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1
11520894	2475(TTD)	InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
9444	1789(KEGG)|1786(DrugBank,KEGG)|29947(KEGG)|1788(KEGG)	InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1
9869929	8654(TTD)	InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1
10439877	2147(KEGG)	InChI=1S/C34H41N7O5.CH4O3S/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29;1-5(2,3)4/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44);1H3,(H,2,3,4)
23653500	1360(DrugBank)	InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1
146719	5053(DrugBank)	InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
11673085	3358(KEGG)	InChI=1S/C11H14ClN.ClH/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9;/h2-3,6,8,13H,4-5,7H2,1H3;1H/t8-;/m0./s1
46936663	1513(DrugBank)	InChI=1S/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27-/m1/s1
9838712	3579(TTD)|3577(TTD)	InChI=1S/C14H21NO3S/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-19(4,17)18/h5-8,10-11H,9H2,1-4H3,(H,15,16)/t11-/m1/s1
46937079	1017(DrugBank)	InChI=1S/C9H7N3OS/c10-9-12-8(13)7(14-9)5-6-3-1-2-4-11-6/h1-5H,(H2,10,12,13)/b7-5+
11591741	1803(KEGG)	InChI=1S/C16H15F6N5O.H3O4P.H2O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;1-5(2,3)4;/h4,6,9H,1-3,5,7,23H2;(H3,1,2,3,4);1H2/t9-;;/m1../s1
4470790	1728(DrugBank)	InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
5287620	9266(DrugBank)|375(DrugBank)	InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1
5910	1131(DrugBank,KEGG)|1133(KEGG)|1132(KEGG)|1128(DrugBank,KEGG)|1129(DrugBank,KEGG)	InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
3878	6323(KEGG)|6331(KEGG)|6334(KEGG)|11280(TTD)|6329(KEGG)|6326(DrugBank,KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
656631	3352(KEGG)|3351(KEGG)	InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1
11954348	7915(TTD)	InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1/i;;1-4
5291	27(TTD)|5159(DrugBank,KEGG)|4914(DrugBank)|780(DrugBank)|5156(DrugBank,KEGG)|3815(DrugBank,KEGG,TTD)|25(DrugBank,KEGG,TTD)|1436(DrugBank)	InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
408285	1509(DrugBank)	InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2
448632	1555(DrugBank)	InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)
81831	716(DrugBank)	InChI=1S/C6H15NO6S/c8-3-6(4-9,5-10)7-1-2-14(11,12)13/h7-10H,1-5H2,(H,11,12,13)
3396559	43(DrugBank)	InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)/p-1
156328	2904(TTD)	InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)
128010	1815(TTD)	InChI=1S/C21H27N3O3S/c22-28(25,26)19-7-5-18(6-8-19)24-14-12-23(13-15-24)11-9-21-20-4-2-1-3-17(20)10-16-27-21/h1-8,21H,9-16H2,(H2,22,25,26)
11065	6530(KEGG)|6532(KEGG)	InChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H
448677	2147(DrugBank)	InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1
5281004	2908(KEGG)	InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1
46937170	7155(DrugBank)	InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1
10138259	3791(TTD)	InChI=1S/C23H27FN4O4/c1-13-20(10-18-17-9-15(24)3-4-19(17)27-22(18)30)26-14(2)21(13)23(31)25-11-16(29)12-28-5-7-32-8-6-28/h3-4,9-10,16,26,29H,5-8,11-12H2,1-2H3,(H,25,31)(H,27,30)/b18-10-/t16-/m0/s1
4165	6559(KEGG)	InChI=1S/C10H13NO4S2/c1-7-5-8-3-2-4-16(12,13)10(8)6-9(7)17(11,14)15/h5-6H,2-4H2,1H3,(H2,11,14,15)
5362119	1636(DrugBank,KEGG,TTD)|59272(DrugBank)	InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
3396	3356(DrugBank)|1813(DrugBank,TTD)|786(DrugBank)	InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)
9842606	132(DrugBank)	InChI=1S/C11H13IN4O3/c1-4-7(17)8(18)11(19-4)16-2-5(12)6-9(13)14-3-15-10(6)16/h2-4,7-8,11,17-18H,1H3,(H2,13,14,15)/t4-,7-,8-,11-/m1/s1
9574101	2147(DrugBank,KEGG,TTD)	InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1
4768	805(DrugBank)|151(DrugBank,KEGG)|148(DrugBank,KEGG)|808(DrugBank)|147(DrugBank,KEGG)|801(DrugBank)|154(DrugBank)|152(DrugBank,KEGG)|150(DrugBank,KEGG)|146(DrugBank,KEGG)	InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
2818	3352(DrugBank)|3362(DrugBank)|151(DrugBank)|148(DrugBank,KEGG)|50632(DrugBank)|3356(DrugBank,KEGG)|59340(DrugBank)|147(DrugBank,KEGG)|1131(DrugBank)|1813(DrugBank,KEGG,TTD)|1133(DrugBank)|1812(DrugBank)|3351(DrugBank)|152(DrugBank)|1132(DrugBank)|3363(DrugBank,KEGG)|3358(DrugBank,KEGG)|1128(DrugBank)|1815(DrugBank,KEGG)|3350(DrugBank,KEGG)|1814(DrugBank)|150(DrugBank)|3354(DrugBank)|146(KEGG)|3359(DrugBank)|1129(DrugBank)|3269(DrugBank)	InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3
446753	1719(DrugBank)	InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-
448008	2932(DrugBank)	InChI=1S/C17H10Cl2N2O4/c18-9-3-1-2-8(6-9)13-14(16(23)21-15(13)22)20-10-4-5-12(19)11(7-10)17(24)25/h1-7H,(H,24,25)(H2,20,21,22,23)
11977753	5294(TTD)|2475(TTD)	InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
10343454	10803(TTD)	InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
16129582	5602(DrugBank)	InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
24836811	9759(DrugBank)	InChI=1S/C18H16N4O3S/c23-17(20-25)14-6-7-15(26-14)18(24)21-8-9-22-13(10-19-16(22)11-21)12-4-2-1-3-5-12/h1-7,10,25H,8-9,11H2,(H,20,23)
448942	4321(DrugBank)	InChI=1S/C25H20N2O3S/c28-24(29)15-22(20-4-2-1-3-5-20)27-25(30)23-14-21(16-31-23)18-8-6-17(7-9-18)19-10-12-26-13-11-19/h1-14,16,22H,15H2,(H,27,30)(H,28,29)/t22-/m1/s1
5288598	2891(DrugBank)	InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1
6436030	2475(TTD)	InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37?,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
444765	5770(DrugBank)	InChI=1S/C10H9NO6S/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
36709	5241(KEGG)	InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1
656683	5139(KEGG)|5140(KEGG)	InChI=1S/C10H9N3O.C3H6O3/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7;4-2-1-3(5)6/h1-6H,11H2,(H,13,14);4H,1-2H2,(H,5,6)
11954316	5743(KEGG)	InChI=1S/2C15H12BrNO3.2Na.3H2O/c2*16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19;;;;;/h2*1-7H,8,17H2,(H,18,19);;;3*1H2/q;;2*+1;;;/p-2
46937028	5644(DrugBank)	InChI=1S/C9H23BN2O2/c1-3-13-10(14-4-2)9(12)7-5-6-8-11/h9H,3-8,11-12H2,1-2H3/t9-/m0/s1
46936806	58(DrugBank)	InChI=1S/C44H64N4O13/c1-26-12-9-10-14-40-45-33(23-58-40)43-47-34(24-60-43)44-46-32(22-59-44)42(57-8)29(4)36(53)19-30(50)18-31(51)20-41(54)61-39(26)21-38(56-7)27(2)15-16-35(52)28(3)37(55-6)13-11-17-48(5)25-49/h10-11,14,17,22-24,26-31,37-39,42,49-51H,9,12-13,15-16,18-21,25H2,1-8H3/b14-10+,17-11+/t26-,27+,28+,29+,30+,31+,37+,38+,39+,42+/m0/s1
17753965	1728(DrugBank)	InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,12-13H,9H2/t12-,13+
4369443	1432(DrugBank)	InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-7-9-15(23)10-8-14)16-11-12-24-22(25-16)30-18-6-4-3-5-17(18)27/h3-12,27H,2,13H2,1H3
447400	836(DrugBank)	InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
46936481	4074(DrugBank)	InChI=1S/C18H33O19P/c19-1-4-8(22)14(12(26)16(28)33-4)36-18-13(27)15(9(23)5(2-20)34-18)37-17-11(25)10(24)7(21)6(35-17)3-32-38(29,30)31/h4-28H,1-3H2,(H2,29,30,31)/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m0/s1
6918313	3350(KEGG)|6532(KEGG)	InChI=1S/C26H27N5O2.ClH/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32;/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32);1H
44129612	10097(DrugBank)|10094(DrugBank)|10092(DrugBank)|10109(DrugBank)|10096(DrugBank)|10095(DrugBank)|10093(DrugBank)	InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1
24856363	1432(DrugBank)	InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)
53235510	2260(TTD)	InChI=1S/C26H31Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16H,5,10-13H2,1-4H3,(H,32,36)(H,29,30,31)
46936659	5478(DrugBank)	InChI=1S/C60H91N5O13/c1-11-43-30-37(6)60(63-55(43)72)41(10)53(70)40(9)51(78-60)33-49(69)35(4)20-14-12-15-21-36(5)50-26-17-13-16-25-48(68)39(8)54(71)45(28-27-38(7)66)56(73)62-52(34(2)3)57(74)61-47(32-42-22-18-23-44(67)31-42)58(75)65-29-19-24-46(64-65)59(76)77-50/h12-13,15-18,21-23,25,31,34-35,37,39-41,43,45-54,64,67-71H,11,14,19-20,24,26-30,32-33H2,1-10H3,(H,61,74)(H,62,73)(H,63,72)/b15-12+,17-13-,25-16-,36-21+/t35-,37-,39-,40-,41-,43+,45+,46-,47+,48+,49-,50-,51-,52+,53+,54+,60+/m0/s1
37542	5167(DrugBank)|22978(DrugBank)|3614(DrugBank)|132(DrugBank)	InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1
44387838	11253(DrugBank)	InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m0/s1
6450823	11255(TTD)	InChI=1S/C14H20N2/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13/h9-12H,5,7-8H2,1-3H3,(H,15,16)/t11-,12-/m1/s1
31072	7173(DrugBank,TTD)	InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3
6951123	3627(DrugBank)	InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1
241902	10382(KEGG)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(KEGG)	InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1
56801	154(KEGG,TTD)	InChI=1S/C25H37NO4.C11H8O3/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2;1-6,12H,(H,13,14)
16133753	2692(KEGG)	InChI=1S/C149H246N44O42S.C2H4O2.H2O/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158;1-2(3)4;/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165);1H3,(H,3,4);1H2
1979	1128(KEGG)	InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3
3269221	1515(DrugBank)	InChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3
16122594	4282(DrugBank)	InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,15H,1-5H2
1948	4314(DrugBank)	InChI=1S/C19H22N2O4S/c22-19(23)14-20-26(24,25)18-8-6-17(7-9-18)21-12-10-16(11-13-21)15-4-2-1-3-5-15/h1-9,16,20H,10-14H2,(H,22,23)
425841	7298(DrugBank)	InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)
1609	1675(DrugBank)	InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
446202	7453(DrugBank)	InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1
9820766	4886(TTD)	InChI=1S/C18H17N3O4S/c1-11(2)12-6-3-4-8-15(12)26(24,25)16-10-14(19)17-13(7-5-9-20-17)18(16)21(22)23/h3-11H,19H2,1-2H3
46936979	100(DrugBank)	InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/p+1/t6-,7-,8+,10+/m0/s1
33624	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
6438725	3065(TTD)	InChI=1S/C11H16O4/c1-3-7(13)11-9(15-11)5-4-8-10(14-8)6(2)12/h3-13H,1H2,2H3/b5-4+/t6-,7-,8?,9+,10+,11+/m1/s1
23672378	6833(KEGG)	InChI=1S/C13H14N3O4S.Na/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12;/h2-6,9-10H,7-8H2,1H3;/q-1;+1
10042950	1017(DrugBank)	InChI=1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2
25023710	3290(DrugBank)	InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1
27934	1432(DrugBank)	InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2
24832019	43(DrugBank)	InChI=1S/C16H16N2OS/c1-17(2)12-6-4-11(5-7-12)16-18(3)14-9-8-13(19)10-15(14)20-16/h4-10H,1-3H3/p+1
444025	2908(KEGG,TTD)	InChI=1S/C24H31ClO7/c1-4-30-21(29)32-24(20(28)31-13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)19(16)18(27)12-23(17,24)3/h7,9,11,16-19,27H,4-6,8,10,12-13H2,1-3H3/t16-,17-,18-,19+,22-,23-,24-/m0/s1
2723698	1508(DrugBank)	InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
447099	200895(DrugBank)	InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)
108092	5243(DrugBank)|3269(DrugBank)	InChI=1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3
131682	5347(TTD)	InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1
46937119	3932(DrugBank)	InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1
462919	760(DrugBank)	InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)
4543	3362(DrugBank)|151(DrugBank)|148(DrugBank)|153(DrugBank)|3356(DrugBank)|147(DrugBank)|1131(DrugBank)|1813(DrugBank)|10280(DrugBank)|154(DrugBank)|1133(DrugBank)|6530(DrugBank,KEGG)|152(DrugBank)|1132(DrugBank)|3358(DrugBank)|1128(DrugBank)|3350(DrugBank)|150(DrugBank)|155(DrugBank)|6532(DrugBank,KEGG)|146(DrugBank)|10857(DrugBank)|1129(DrugBank)|3269(DrugBank)	InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
25138294	7046(DrugBank)	InChI=1S/C19H15FN6O/c1-10-13(20)4-6-15(23-10)18-17(25-19(26-18)24-11(2)27)12-3-5-14-16(9-12)22-8-7-21-14/h3-9H,1-2H3,(H2,24,25,26,27)
46936918	4069(DrugBank)	InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23+,24+/m0/s1
46937137	1513(DrugBank)	InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1
42617940	1723(DrugBank)	
5287571	4860(DrugBank)	InChI=1S/C9H15N6O4P/c1-5(19-4-20(16,17)18)2-15-3-12-6-7(10)13-9(11)14-8(6)15/h3,5H,2,4H2,1H3,(H2,16,17,18)(H4,10,11,13,14)/p-2/t5-/m0/s1
104741	2100(KEGG)|2099(KEGG,TTD)	InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
24880018	815(DrugBank)|5127(DrugBank)	InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m1/s1
41386	6557(KEGG)|6558(KEGG)	InChI=1S/C11H11Cl2N3O/c1-6(16-11(17)5-10(14)15-16)7-2-3-8(12)9(13)4-7/h2-4,6H,5H2,1H3,(H2,14,15)
24748050	23621(DrugBank,TTD)	InChI=1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3
3385	7298(DrugBank,KEGG,TTD)	InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)
11608401	5566(DrugBank)|5569(DrugBank)	InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)
2079916	2932(DrugBank)	InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
9797857	4843(DrugBank)	InChI=1S/C19H20N4O2/c1-25-17-6-9-21-18(12-17)22-16-7-10-23(11-8-16)19(24)15-4-2-14(13-20)3-5-15/h2-6,9,12,16H,7-8,10-11H2,1H3,(H,21,22)
11861988	5644(DrugBank)	InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8-,9+/m0/s1
11368	154(KEGG)	InChI=1S/C18H23NO3.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H
11954362	5743(KEGG)|5742(KEGG)	InChI=1S/C13H18O2.C6H14N2O2.H2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-4-2-1-3-5(8)6(9)10;/h4-7,9-10H,8H2,1-3H3,(H,14,15);5H,1-4,7-8H2,(H,9,10);1H2/t10-;5-;/m00./s1
3016408	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-2-1-3-7(10)4-6;/h1-4,8,10-11H,5,9H2;1H
448024	5770(DrugBank)	InChI=1S/C29H23F6N3O6P2/c30-23-14-13-22(15-24(23)31)27(38-26-4-2-1-3-25(26)36-37-38,16-18-5-9-20(10-6-18)28(32,33)45(39,40)41)17-19-7-11-21(12-8-19)29(34,35)46(42,43)44/h1-15H,16-17H2,(H2,39,40,41)(H2,42,43,44)
446167	2184(DrugBank)	InChI=1S/C5H9O5P/c1-11(9,10)3-4(6)2-5(7)8/h2-3H2,1H3,(H,7,8)(H,9,10)
25076	820(DrugBank)|4830(DrugBank)	InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
11840934	1520(DrugBank)	InChI=1S/C22H26F3N3O4S/c23-22(24,25)19(16-6-8-17(29)9-7-16)27-18(20(30)28-21(14-26)10-11-21)13-33(31,32)12-15-4-2-1-3-5-15/h1-9,18-19,27,29H,10-14,26H2,(H,28,30)/t18-,19-/m0/s1
656783	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/C11H17NO3.ClH/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;/h3-5,7,11-15H,6H2,1-2H3;1H/t11-;/m0./s1
21124461	89832(DrugBank)	InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21?
5288238	1432(DrugBank)	InChI=1S/C18H12FN3O/c19-14-5-3-12(4-6-14)16-17-15(2-1-9-21-17)22(23)18(16)13-7-10-20-11-8-13/h1-11,23H
447450	5770(DrugBank)	InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)
101989	9970(DrugBank)	InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
24822371	351(TTD)	InChI=1S/C20H25FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,16,22H,10-15H2,1H3/b3-2+/i21-1
5878	367(DrugBank,KEGG,TTD)	InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1
1547484	8912(DrugBank)|775(DrugBank)|779(DrugBank)|1816(DrugBank)|776(DrugBank)|8911(DrugBank)|1131(DrugBank)|1813(DrugBank)|1133(DrugBank)|1812(DrugBank)|778(DrugBank)|1132(DrugBank)|1128(DrugBank)|8913(DrugBank)|1129(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+
125017	6530(DrugBank,KEGG)|6532(DrugBank,KEGG)	InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3
5312114	4889(TTD)	InChI=1S/C26H29N5O2S/c27-25-22-9-3-4-10-23(22)30-26(31-25)28-16-18-12-14-19(15-13-18)17-29-34(32,33)24-11-5-7-20-6-1-2-8-21(20)24/h1-11,18-19,29H,12-17H2,(H3,27,28,30,31)
68712	151(KEGG)|152(KEGG)|150(KEGG)	InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)
5312125	148(DrugBank,KEGG)|147(DrugBank,KEGG)|146(DrugBank,KEGG)	InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
5288018	1017(DrugBank)	InChI=1S/C21H23N7O2S/c1-11-20(31-12(2)22-11)18-16-17(24-25-18)13-5-4-6-14(15(13)19(16)29)23-21(30)26-28-9-7-27(3)8-10-28/h4-6H,7-10H2,1-3H3,(H,24,25)(H2,23,26,30)
63016	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C19H25N5O4.ClH.2H2O/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14;;;/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22);1H;2*1H2
5507	5743(KEGG)|5742(KEGG)	InChI=1S/C14H12ClNO2/c1-9-8-10(6-7-12(9)15)16-13-5-3-2-4-11(13)14(17)18/h2-8,16H,1H3,(H,17,18)
51263	4988(DrugBank,KEGG,TTD)	InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
42617941	1723(DrugBank)	
5326876	2155(DrugBank)	InChI=1S/C27H37N7O6S/c1-3-16(2)23(34-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)33-21(11-12-22(28)29)25(35)32-14-17-7-9-19(10-8-17)24(30)31/h4-10,13,16,21,23,34H,3,11-12,14-15H2,1-2H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,36)(H,37,38)/t16-,21+,23-/m1/s1
16741227	5742(DrugBank)	InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1
58145	1813(TTD)	InChI=1S/C20H26ClN3O/c1-20(2,3)19(25)22-11-8-13-12-6-5-7-15-17(12)14(18(21)23-15)9-16(13)24(4)10-11/h5-7,11,13,16,23H,8-10H2,1-4H3,(H,22,25)/t11-,13+,16+/m0/s1
10062718	5770(DrugBank)	InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)
25181315	262(DrugBank)	InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
647	2224(DrugBank)|3422(DrugBank)	InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
4753	6323(DrugBank,TTD)	InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
9257	760(DrugBank)	InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
4368	4322(DrugBank)	InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
399618	1456(DrugBank)	InChI=1S/C18H17N3O3S/c1-23-13-7-3-11(4-8-13)15(22)16-17(19)21-18(25-16)20-12-5-9-14(24-2)10-6-12/h3-10H,19H2,1-2H3,(H,20,21)
23724839	2908(KEGG)	InChI=1S/C27H36ClFO5/c1-14-9-16-17-11-19(29)18-10-15(30)7-8-26(18,6)27(17,28)20(31)12-25(16,5)22(14)23(33)34-13-21(32)24(2,3)4/h7-8,10,14,16-17,19-20,22,31H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,22-,25+,26+,27+/m1/s1
441358	6530(KEGG)|6532(KEGG)	InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-11,20H,6,12-14H2,1H3;1H
478379	4316(DrugBank)	InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1
11948701	5729(TTD)	InChI=1S/C21H19ClFNO4S.C6H5NO2/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12;8-6(9)5-2-1-3-7-4-5/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26);1-4H,(H,8,9)/t13-;/m1./s1
11987804	8644(DrugBank)	InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1
447695	5770(DrugBank)	InChI=1S/C19H13NO6/c21-12-9-8-11-4-3-7-16(14(11)10-12)20(17(22)19(25)26)15-6-2-1-5-13(15)18(23)24/h1-10,21H,(H,23,24)(H,25,26)
28486	2932(DrugBank)|3612(DrugBank)|2892(DrugBank)|3613(DrugBank)	InChI=1S/Li/q+1
5983	43(DrugBank,KEGG,TTD)	InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
70882	5153(KEGG)|5143(KEGG)|5136(KEGG)|10846(KEGG)|5141(KEGG)|5151(KEGG)|50940(KEGG)|5137(KEGG)|5139(KEGG)|5144(KEGG)|27115(KEGG)|8622(KEGG)|5142(KEGG)|5138(KEGG)|5140(KEGG)|5150(KEGG)	InChI=1S/C20H21NO2/c1-4-16-11-15-12-19(22-2)20(23-3)13-17(15)18(21-16)10-14-8-6-5-7-9-14/h5-9,11-13H,4,10H2,1-3H3
5327095	3320(DrugBank)	InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,22-23,25H,3H2,1-2H3,(H,21,26)/b17-12-
24178120	79784(DrugBank)	InChI=1S/C18H16N2O2/c1-12-7-8-14-15(11-12)19-17-18(22,16(14)21)9-10-20(17)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1
25078009	2798(KEGG)	InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)
447256	1803(DrugBank)	InChI=1S/C9H18N2O/c1-7(2)8(10)9(12)11-5-3-4-6-11/h7-8H,3-6,10H2,1-2H3/t8-/m0/s1
9817381	4124(DrugBank)	InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
117965	6336(KEGG)|6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H/t16-;/m0./s1
11332763	1548(DrugBank)	InChI=1S/C10H10N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2
198752	43(DrugBank)	InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2
3308	6256(DrugBank)|5743(DrugBank,KEGG,TTD)|5742(DrugBank)	InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
54889	1636(KEGG)	InChI=1S/C27H34N2O7.ClH/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32;/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32);1H/t17-,21-,22-;/m0./s1
10607	10382(KEGG)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(KEGG)	InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
3002977	1234(DrugBank,TTD)	InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1
155434	2904(KEGG)|2905(KEGG)|2903(KEGG)|2902(KEGG)|2906(KEGG)	InChI=1S/2C5H11NO4S.Ca/c2*1-5(7)6-3-2-4-11(8,9)10;/h2*2-4H2,1H3,(H,6,7)(H,8,9,10);/q;;+2/p-2
657096	873(DrugBank)	InChI=1S/C18H38O9/c1-2-20-5-6-22-9-10-24-13-14-26-17-18-27-16-15-25-12-11-23-8-7-21-4-3-19/h19H,2-18H2,1H3
4369451	5770(DrugBank)	InChI=1S/C15H14N2O4S/c1-21-14-8-7-12(11-5-3-2-4-6-11)9-13(14)17-10-15(18)16-22(17,19)20/h2-9H,10H2,1H3,(H,16,18)
40127	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/C16H24N2O3.ClH/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13;/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20);1H
9547935	7381(DrugBank)|29796(DrugBank)|7385(DrugBank)|7388(DrugBank)|4519(DrugBank)|10975(DrugBank)|1537(DrugBank)|7386(DrugBank)|27089(DrugBank)|7384(DrugBank)	InChI=1S/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3/t16-/m0/s1
23644096	4069(DrugBank)	InChI=1S/C28H48N8.2Cu/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;/h5-8H,1-4,9-26H2;;/q-6;;
5287415	4314(DrugBank)	InChI=1S/C16H25N3O7S2/c1-3-4-9-26-13-5-7-14(8-6-13)28(24,25)19-11-12(18-27(2,22)23)10-15(19)16(20)17-21/h5-8,12,15,18,21H,3-4,9-11H2,1-2H3,(H,17,20)/t12-,15+/m0/s1
46936650	5837(DrugBank)	InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m0/s1
6610318	1508(DrugBank)	InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
3152	3356(DrugBank)|43(DrugBank,KEGG,TTD)	InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
24180717	7177(DrugBank)|64499(DrugBank)	InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2
6000	1135(DrugBank)|43(DrugBank)|3359(DrugBank)	InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1
37632	200959(DrugBank)|55879(KEGG)|2556(DrugBank,KEGG)|2559(KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2569(DrugBank)|706(TTD)|2567(DrugBank,KEGG)|2563(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(KEGG)|2554(DrugBank,KEGG)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|2568(DrugBank,KEGG)|2558(DrugBank,KEGG)|2564(DrugBank,KEGG)	InChI=1S/C19H18ClN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3
3366	1786(DrugBank)|7298(TTD)	InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
11531308	2099(DrugBank)|10499(DrugBank)	InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+
9346	7155(TTD)|7153(TTD)	
21158810	43(DrugBank)	InChI=1S/C32H37N2O5/c1-38-26-13-12-22-21-33(19-16-32-15-14-23(35)20-27(32)39-29(26)28(22)32)17-8-4-2-3-5-9-18-34-30(36)24-10-6-7-11-25(24)31(34)37/h6-7,10-15,21,23,27,35H,2-5,8-9,16-20H2,1H3/q+1/t23-,27-,32-/m1/s1
6449876	6915(TTD)	InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+
13791	2100(KEGG)|2099(KEGG)	InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1
107810	6869(TTD)	InChI=1S/C33H44N6O5/c1-22(2)18-26(37-33(44)39-16-10-4-5-11-17-39)30(40)35-27(19-23-21-38(3)29-14-7-6-13-25(23)29)31(41)36-28(32(42)43)20-24-12-8-9-15-34-24/h6-9,12-15,21-22,26-28H,4-5,10-11,16-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t26-,27+,28+/m0/s1
10172943	208(DrugBank)|2932(DrugBank)|5566(DrugBank)|5569(DrugBank)	InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
44629555	1017(DrugBank)	InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
10547	590(DrugBank,TTD)|43(KEGG)	InChI=1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1
9910224	1909(TTD)	InChI=1S/C19H16N6O4S/c1-12-10-21-17(19(23-12)28-2)25-30(26,27)15-4-3-9-20-16(15)13-5-7-14(8-6-13)18-24-22-11-29-18/h3-11H,1-2H3,(H,21,25)
148197	5029(TTD)	InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
5289507	43(DrugBank)	InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1
47528	3767(KEGG)|10060(KEGG)|6833(KEGG)	InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12)
104842	7150(DrugBank)	InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1
6918303	9177(KEGG)|285242(KEGG)|170572(KEGG)|200909(KEGG)|3359(KEGG)	InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1
11149906	5468(DrugBank)	InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
3440	2556(KEGG)|2559(KEGG)|6557(DrugBank,KEGG,TTD)|760(DrugBank)|6558(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2558(KEGG)	InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
15648760	10524(DrugBank)	InChI=1S/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1
287180	7155(TTD)|7153(TTD)	InChI=1S/C17H14N2O3/c1-2-19-10-14(17(21)22)16(20)13-4-3-12(9-15(13)19)11-5-7-18-8-6-11/h3-10H,2H2,1H3,(H,21,22)
54840	6530(KEGG)	InChI=1S/C17H21NO.ClH/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15;/h3-11,17-18H,12-13H2,1-2H3;1H/t17-;/m1./s1
447196	2891(DrugBank)	InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
22556917	5644(DrugBank)	InChI=1S/C15H11F3N4O2/c16-15(17,18)24-8-2-4-12(23)9(6-8)14-21-10-3-1-7(13(19)20)5-11(10)22-14/h1-6,21-22H,(H3,19,20)/b14-9-
6603901	5467(DrugBank)	InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
11995761	23621(DrugBank)	InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)
11188898	760(DrugBank)	InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1
5326868	1432(DrugBank)	InChI=1S/C26H25FN4O2/c27-21-13-20(14-23(15-21)31-9-11-33-12-10-31)26(32)30-22-3-4-25-24(16-22)19(17-29-25)2-1-18-5-7-28-8-6-18/h3-8,13-17,29H,1-2,9-12H2,(H,30,32)
6449107	3269(KEGG)	InChI=1S/C26H26ClN3.C4H4O4/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
9796294	476(TTD)	InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13+,14-,15+,16-/m1/s1
667550	5743(KEGG)|5742(KEGG)	InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
46936793	2099(DrugBank)	InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29-/m1/s1
446240	760(DrugBank)	InChI=1S/C14H11F3N2O3S/c15-11-6-3-9(12(16)13(11)17)7-19-14(20)8-1-4-10(5-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)
56842229	1803(TTD)	InChI=1S/C18H25N3O2.C4H11N5/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;1-9(2)4(7)8-3(5)6/h10-15,23H,1-7,9,20H2;1-2H3,(H5,5,6,7,8)/t10?,11?,12?,13-,14-,15+,17?,18?;/m1./s1
24768527	23621(DrugBank)	InChI=1S/C24H33N3O4S/c1-17-8-10-18-6-5-7-19(12-18)15-24(2,25)23(28)31-16-20-13-21(11-9-17)26-22(14-20)27(3)32(4,29)30/h5-7,12-14,17H,8-11,15-16,25H2,1-4H3/t17-,24-/m1/s1
91668	5241(KEGG)	InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1
15942713	151(DrugBank)|152(DrugBank)|3357(DrugBank)	InChI=1S/C26H35N3O2.ClH.H2O/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21;;/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30);1H;1H2
92253	6336(DrugBank,KEGG)|6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1
111509	2280(DrugBank)	InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
13769	1588(DrugBank,TTD)	InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
46936216	5573(DrugBank)	InChI=1S/C10H12N5O5PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(19-10)1-18-21(17,22)20-7/h2-4,6-7,10,16H,1H2,(H,17,22)(H2,11,12,13)/t4-,6+,7+,10+,21?/m1/s1
11579	210(DrugBank)	InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
447492	5644(DrugBank)	InChI=1S/C22H19N3O2/c1-27-16-11-17(13-5-3-2-4-6-13)21(26)18(12-16)20-10-15-9-14(22(23)24)7-8-19(15)25-20/h2-12,25-26H,1H3,(H3,23,24)
229455	367(DrugBank,KEGG)	InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1
5280360	5733(DrugBank)|5732(DrugBank,KEGG,TTD)|5734(DrugBank)|5731(DrugBank)	InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
6291	2099(TTD)	InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
6450278	9971(TTD)	InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1
5953	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1
1720	142(DrugBank)	InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
4763	2898(DrugBank)|55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|116443(DrugBank)|89832(DrugBank)|2567(KEGG)|2904(DrugBank)|2563(KEGG)|1137(DrugBank)|2555(KEGG)|2557(KEGG)|2905(DrugBank)|1139(DrugBank)|2554(DrugBank,KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2891(DrugBank)|2568(KEGG)|2558(KEGG)|2903(DrugBank)|116444(DrugBank)|2564(KEGG)|2902(DrugBank)|2906(DrugBank)	InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
2206	5743(DrugBank)|5742(DrugBank)	InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
44224257	3832(TTD)	InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1
20541332	3162(DrugBank)	InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2
785	7299(KEGG)	InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
8695	6336(KEGG)|6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C15H24N2O2.ClH/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3;/h6-9,16H,4-5,10-12H2,1-3H3;1H
42373	153(KEGG)	InChI=1S/C20H33N3O4.ClH/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6;/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26);1H
15689	4846(DrugBank)	InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
60496	775(KEGG)|779(KEGG)|776(KEGG)|778(KEGG)	InChI=1S/C20H25ClN2O5.C6H6O3S/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;7-10(8,9)6-4-2-1-3-5-6/h5-8,17,23H,4,9-11,22H2,1-3H3;1-5H,(H,7,8,9)
44129642	3040(DrugBank)|3039(DrugBank)|3043(DrugBank)	InChI=1S/C14H15NO2/c1-11-6-7-13(16-2)14(9-11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3
11261882	3832(TTD)	InChI=1S/C30H32BrClN4O2/c1-4-27(35(18-8-17-34(2)3)29(37)22-11-13-23(31)14-12-22)28-33-26-19-24(32)15-16-25(26)30(38)36(28)20-21-9-6-5-7-10-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3
3291	8912(KEGG)|8911(KEGG,TTD)|8913(DrugBank,KEGG,TTD)	InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)
68873	5241(DrugBank)|367(DrugBank)|4306(DrugBank,TTD)	InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1
243	1610(DrugBank)|25824(DrugBank)|9367(DrugBank)|10247(DrugBank)	InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
46936467	5837(DrugBank)	InChI=1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5+,7+/m0/s1
9968957	6850(DrugBank)	InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)
11954223	148(KEGG)|147(KEGG)|1813(KEGG)|3350(KEGG)|146(KEGG)	InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25?,26+,27?,32-,33+;1-,2-/m111/s1
21826	2908(KEGG)	InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1
9882972	367(DrugBank)	InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
753	125(DrugBank)|9061(DrugBank)|30814(DrugBank)|5047(DrugBank)|51477(DrugBank)|7048(DrugBank)|3708(DrugBank)|4668(DrugBank)|1787(DrugBank)|375(DrugBank)|2950(DrugBank)|27306(DrugBank)	InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
16231	6338(DrugBank,KEGG)|6548(DrugBank)|26(DrugBank)|6337(DrugBank,KEGG,TTD)|5328(DrugBank)|6340(DrugBank,KEGG)|41(DrugBank)|6339(DrugBank)|40(DrugBank)	InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
5282479	1813(KEGG)	InChI=1S/C22H26F3N3OS.C4H4O4/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;5-3(6)1-2-4(7)8/h1-2,4-7,16,29H,3,8-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
6089	3362(DrugBank)|3356(DrugBank)|10280(DrugBank)	InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
6102820	2203(DrugBank)	InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)
5327122	1111(DrugBank)	InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,24-25H,1H3,(H,22,23)/b13-12-
35370	7015(DrugBank)	InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
441345	5153(KEGG)|5143(KEGG)|5136(KEGG)|10846(KEGG)|5141(KEGG)|5151(KEGG)|50940(KEGG)|5137(KEGG)|5139(KEGG)|5144(KEGG)|27115(KEGG)|8622(KEGG)|5142(KEGG)|5138(KEGG)|5140(KEGG)|5150(KEGG)	InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H
82315	4843(DrugBank)	InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H
46936553	10382(DrugBank)|7277(DrugBank)|10376(DrugBank)|51807(DrugBank)|1962(DrugBank)|113457(DrugBank)|10383(DrugBank)|7846(DrugBank)|7278(DrugBank)|203068(DrugBank)|10381(DrugBank)|84790(DrugBank)|81027(DrugBank)	InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17-,20-,21+,22-,24+,27-/m0/s1
6323178	2147(DrugBank)	InChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1
10397869	23621(DrugBank,TTD)	InChI=1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
5403336	6790(DrugBank)	InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6,11,14H
6323459	2653(DrugBank)	InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m1/s1
5909	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C11H16N2O2.ClH/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;/h5,7-8,10H,3-4,6H2,1-2H3;1H/t8-,10-;/m0./s1
9871419	64805(KEGG,TTD)	InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
2084	5742(DrugBank)	InChI=1S/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)
2170	55879(DrugBank)|2556(DrugBank)|3362(DrugBank)|151(DrugBank)|148(DrugBank)|6531(DrugBank)|2559(DrugBank)|3356(DrugBank)|2561(DrugBank)|2565(DrugBank)|59340(DrugBank)|147(DrugBank)|1131(DrugBank)|2567(DrugBank)|1813(DrugBank)|2563(DrugBank)|1133(DrugBank)|2555(DrugBank)|2557(DrugBank)|6530(DrugBank,KEGG)|1812(DrugBank)|3351(DrugBank)|152(DrugBank)|1132(DrugBank)|3363(DrugBank)|2554(DrugBank)|2562(DrugBank)|2560(DrugBank)|3358(DrugBank)|1128(DrugBank)|2566(DrugBank)|1815(DrugBank)|3350(DrugBank)|2568(DrugBank)|1814(DrugBank)|2558(DrugBank)|150(DrugBank)|2564(DrugBank)|6532(DrugBank,KEGG)|146(DrugBank)|3357(DrugBank)|3359(DrugBank)|1129(DrugBank)|3269(DrugBank)	InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
5288573	5216(DrugBank)	InChI=1S/C12H12O4/c1-7-9-3-2-8(14)6-11(9)16-12(15)10(7)4-5-13/h2-3,6,13-14H,4-5H2,1H3
46936344	3251(DrugBank)|471(DrugBank)	InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H4,12,13,17,18,19,20,21)/p+1/t3-,5-,6+,9+/m0/s1
13195	4151(DrugBank)|760(DrugBank)|763(DrugBank)	InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
47641	6713(DrugBank,TTD)	InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+
22479942	5601(DrugBank)	InChI=1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)
9433	5153(KEGG)|5143(KEGG)|5136(KEGG)|3066(DrugBank)|10846(KEGG)|135(KEGG)|140(DrugBank)|5141(KEGG)|5151(KEGG)|50940(KEGG)|5137(KEGG)|5139(DrugBank,KEGG)|5144(KEGG)|27115(KEGG)|8622(KEGG)|5142(KEGG)|134(DrugBank,KEGG)|5138(KEGG)|5140(KEGG)|5150(KEGG)	InChI=1S/2C7H8N4O2.C2H8N2/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4/h2*3H,1-2H3,(H,8,9);1-4H2
31101	3352(DrugBank)|151(DrugBank)|148(DrugBank)|3356(DrugBank)|147(DrugBank)|1816(DrugBank)|1813(DrugBank,KEGG,TTD)|1812(DrugBank)|3351(DrugBank)|152(DrugBank)|3363(DrugBank)|3358(DrugBank)|1815(DrugBank)|3350(DrugBank)|1814(DrugBank)|150(DrugBank)|146(DrugBank)|3357(DrugBank)	InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
44516953	5294(TTD)|2475(TTD)	InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
3783	154(KEGG)	InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3
46936327	4860(DrugBank)	InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6-,8-,9-/m0/s1
10126019	7852(TTD)	InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)
149790	100(DrugBank)	InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1
3677	151(DrugBank)|148(DrugBank)|153(DrugBank)|147(DrugBank)|154(DrugBank)|152(DrugBank)|150(DrugBank)|155(DrugBank)|146(DrugBank)	InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
5289336	5646(DrugBank)	InChI=1S/C6H14BN3O3/c8-6(9)10-2-1-3-11-7-12-4-5-13-7/h1-5H2,(H4,8,9,10)/p+1
596	1633(DrugBank)	InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)
5289215	6714(DrugBank)	InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17)
1521	5770(DrugBank)	InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
5029	495(DrugBank,KEGG,TTD)|496(KEGG)	InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
23647361	1508(DrugBank)	InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1
446411	2280(DrugBank)	InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
64644	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C20H24N2O2.C12H12N2O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)/t13-,14?,19+,20-;/m0./s1
1082	350(DrugBank)	InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)
5572	1131(DrugBank,KEGG)|1133(DrugBank,KEGG)|1132(DrugBank,KEGG)|1128(DrugBank,KEGG,TTD)|1129(DrugBank,KEGG)	InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2
35595	5347(TTD)	InChI=1S/C9H13N3O6/c10-9(17)4-6(15)3(11-12-4)8-7(16)5(14)2(1-13)18-8/h2,5,7-8,13-16H,1H2,(H2,10,17)(H,11,12)/t2-,5-,7-,8+/m1/s1
5361092	4985(TTD)|4988(KEGG)|4986(KEGG)	InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
9417	3356(KEGG)|1813(KEGG)|10280(KEGG)|3358(KEGG)|3357(KEGG)|3269(KEGG)	InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
146570	148(DrugBank)|6531(DrugBank)|6530(DrugBank)|1128(DrugBank)|6532(DrugBank,KEGG)|3269(DrugBank)	InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
46936718	5319(DrugBank)	InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m0/s1
3333	5153(DrugBank)|9254(DrugBank)|8912(DrugBank)|805(DrugBank)|5136(DrugBank)|775(DrugBank,KEGG)|779(DrugBank,KEGG)|7134(DrugBank)|808(DrugBank)|783(DrugBank)|776(DrugBank,KEGG)|801(DrugBank)|778(KEGG)|7125(DrugBank)|4306(DrugBank)|781(DrugBank)	InChI=1S/C18H19Cl2NO4/c1-5-25-18(23)14-10(3)21-9(2)13(17(22)24-4)15(14)11-7-6-8-12(19)16(11)20/h6-8,15,21H,5H2,1-4H3
26035	3269(DrugBank,TTD)	InChI=1S/C19H22N2OS/c1-13(20(3)4)12-21-16-7-5-6-8-18(16)23-19-10-9-15(14(2)22)11-17(19)21/h5-11,13H,12H2,1-4H3
9560989	6532(KEGG)	InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14+;2-1-
24905144	5294(DrugBank)	InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)
3032732	6256(DrugBank)|10499(DrugBank)	InChI=1S/3C4H9.Sn/c3*1-3-4-2;/h3*1,3-4H2,2H3;
6433120	2950(DrugBank)	InChI=1S/C26H40Cl4N5O10PS.ClH/c27-7-11-34(12-8-28)46(42,35(13-9-29)14-10-30)45-15-16-47(43,44)18-22(33-23(36)6-5-21(31)26(40)41)24(37)32-17-19-3-1-2-4-20(19)25(38)39;/h1-4,21-22H,5-18,31H2,(H,32,37)(H,33,36)(H,38,39)(H,40,41);1H
188927	6869(TTD)	InChI=1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1
25011733	2147(DrugBank)	InChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
6992084	276(DrugBank)|10007(DrugBank)|5837(DrugBank)|3963(DrugBank)|3957(DrugBank)|53343(DrugBank)|4151(DrugBank)|6614(DrugBank)|280(DrugBank)|5836(DrugBank)|1463(DrugBank)|387266(DrugBank)|279(DrugBank)|8467(DrugBank)|653499(DrugBank)|6441(DrugBank)|277(DrugBank)|3456(DrugBank)|197021(DrugBank)|360203(DrugBank)|2645(DrugBank)|5742(DrugBank)|278(DrugBank)|440021(DrugBank)|3098(DrugBank)	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1
46936782	3320(DrugBank)	InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,17-19H,2H2,1H3,(H,15,16)/b14-9+
4369082	4314(DrugBank)	InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1
5326887	5837(DrugBank)	InChI=1S/C20H20Cl2N2O5/c1-12-16(5-4-6-17(12)29-10-3-2-7-18(25)26)23-20(28)24-19(27)14-9-8-13(21)11-15(14)22/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,25,26)(H2,23,24,27,28)
17754181	760(DrugBank)	InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)
5329103	57172(DrugBank)	InChI=1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
151194	3791(DrugBank,TTD)|2324(DrugBank)|2321(DrugBank)	InChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
5459816	50(DrugBank)	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-
5281011	23569(DrugBank)|4317(TTD)|567(DrugBank)	
45270264	5602(DrugBank)	InChI=1S/C23H17FN2O4/c24-17-9-15(22-16(10-17)12-29-13-30-22)11-26-19-8-4-7-18(14-5-2-1-3-6-14)20(19)21(25-28)23(26)27/h1-10,28H,11-13H2/b25-21-
24941263	4846(DrugBank)	InChI=1S/C10H14N2OS/c1-2-3-7-6-13-8-4-5-14-9(8)10(11)12-7/h4-5,7H,2-3,6H2,1H3,(H2,11,12)/t7-/m0/s1
11954257	495(KEGG)|496(KEGG)	InChI=1S/2C16H14F2N3O4S.2Na.3H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;;;/h2*3-7,15H,8H2,1-2H3;;;3*1H2/q2*-1;2*+1;;;
2782689	598(DrugBank)	InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
16040323	23621(DrugBank)	InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
453552	7371(DrugBank)	InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8+/m0/s1
65777	5465(KEGG)	InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
5288103	4129(DrugBank)	InChI=1S/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3/t12-/m1/s1
656909	153(DrugBank)|3938(DrugBank)	InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
10174505	3718(KEGG)	InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1
16058639	5770(DrugBank)	InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)
5494411	6303(DrugBank)	InChI=1S/C11H27N3/c1-3-7-13-9-6-11-14-10-5-8-12-4-2/h12-14H,3-11H2,1-2H3
11840966	1017(DrugBank)|890(DrugBank)	InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)
11840955	5837(DrugBank)	InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+
11167602	3791(TTD)|5979(TTD)|5159(KEGG)|2324(KEGG)|3815(TTD)|2260(KEGG)|2321(KEGG)	InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
5282474	185(KEGG,TTD)	InChI=1S/C23H24N2O4S.CH4O3S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27;1-5(2,3)4/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29);1H3,(H,2,3,4)/b18-12+;
11465695	8654(TTD)	InChI=1S/C20H28N8O4S/c1-6-27(4)20-23-15-16(19(29)26-33(5,30)31)25-28(10-11-32-7-2)17(15)18(24-20)22-14-12-13(3)8-9-21-14/h8-9,12H,6-7,10-11H2,1-5H3,(H,26,29)(H,21,22,23,24)
5287834	5423(DrugBank)	InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1
517321	6336(KEGG)|6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C16H26N2O3.ClH/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3;/h7-8,12H,4-6,9-11,17H2,1-3H3;1H
9810773	554(TTD)	InChI=1S/C33H45N3O8S.C4H4O4/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4;5-3(6)1-2-4(7)8/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37);1-2H,(H,5,6)(H,7,8)/b;2-1+
20298	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1
108143	5915(DrugBank)|5914(DrugBank,TTD)	InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
5287990	1017(DrugBank)	InChI=1S/C23H33N7O2S/c1-15(2)20-14-25-30-22(27-18-9-11-19(12-10-18)33(31,32)29(3)4)13-21(28-23(20)30)26-17-7-5-16(24)6-8-17/h9-17,27H,5-8,24H2,1-4H3,(H,26,28)
14677	3269(DrugBank,TTD)	InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
23724914	2798(KEGG)	InChI=1S/C80H113ClN18O13.2C2H4O2/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54;2*1-2(3)4/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89);2*1H3,(H,3,4)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+;;/m1../s1
42611	55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|2567(KEGG)|2563(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2568(KEGG)|2558(KEGG)|2564(KEGG)	InChI=1S/C19H18ClN5.CH4O3S/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18;1-5(2,3)4/h3-10H,11-12H2,1-2H3;1H3,(H,2,3,4)
447531	6714(DrugBank)	InChI=1S/C11H11O4P/c12-11(16(13,14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-12H,(H2,13,14,15)/t11-/m0/s1
107979	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C25H30NO3.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;/h1-6,9-12,21-23,28H,7-8,13-18H2;1H/q+1;/p-1
4105431	153(TTD)	InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3
24861080	2050(DrugBank)	InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)
126941	200895(KEGG)|1719(DrugBank,KEGG)	InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
2162	55799(DrugBank)|775(DrugBank,KEGG)|779(DrugBank,KEGG)|6609(DrugBank)|783(DrugBank)|776(DrugBank,KEGG)|778(KEGG)|786(TTD)|774(DrugBank)|759(DrugBank)|781(DrugBank,TTD)	InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
3083542	7293(TTD)	InChI=1S/C25H36O4/c1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17/h10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28)/t18-,19-/m1/s1
9543513	10135(DrugBank)	InChI=1S/C24H31N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-10,15,19-20H,4-5,7,11-14,16-18H2,(H,26,28)
5288066	2147(DrugBank)	InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1
46936855	6821(DrugBank)	InChI=1S/C10H14N5O6PS2.Mo.2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;;1H2/p-3/t2-,3-,9+;;;;/m0..../s1
10182969	2159(DrugBank,KEGG,TTD)	InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
53001	6916(DrugBank)	InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
62935	3356(KEGG)|6532(KEGG)	InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H
324690	2147(DrugBank)	InChI=1S/C10H14O3S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H,11,12,13)
24759807	6300(TTD)	InChI=1S/C10H14O2.C7H6O3.Bi.H2O/c1-10(2,3)8-6-7(11)4-5-9(8)12;8-6-4-2-1-3-5(6)7(9)10;;/h4-6,11-12H,1-3H3;1-4,8H,(H,9,10);;1H2/q;;+2;/p-2
17754068	116(DrugBank)	InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1
5289460	1990(DrugBank)	InChI=1S/C20H23F3N4O5S/c1-12(2)17(18(29)20(21,22)23)25-16(28)11-27-15(13-7-5-4-6-8-13)10-9-14(19(27)30)26-33(31,32)24-3/h4-10,12,17,24,26H,11H2,1-3H3,(H,25,28)/t17-/m0/s1
50225	2798(KEGG)	InChI=1S/C60H86N16O13/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65)/t40-,41-,42-,43-,44-,45-,46-,47+,48-/m0/s1
14720269	495(KEGG)|496(KEGG)	InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1
656630	23439(KEGG)|483(KEGG)|477(KEGG)|480(KEGG)|481(KEGG)|476(KEGG)|482(KEGG)|478(KEGG)	InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1
21893738	3269(KEGG)	InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8+;
84976	5563(KEGG)|5562(KEGG)	InChI=1S/C6H15N5.ClH/c1-2-3-4-10-6(9)11-5(7)8;/h2-4H2,1H3,(H6,7,8,9,10,11);1H
55645	1813(TTD)	InChI=1S/C20H33N3O3S/c1-4-10-22-14-17(21-27(25,26)23(5-2)6-3)11-16-12-18-15(13-19(16)22)8-7-9-20(18)24/h7-9,16-17,19,21,24H,4-6,10-14H2,1-3H3
24864082	1017(DrugBank)	InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1
158397	2891(DrugBank)	InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
23581811	958(TTD)	InChI=1S/C26H26N2O3.ClH.H2O/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14;;/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2;1H;1H2/t20?,24-,25-,26+;;/m0../s1
4478249	9588(DrugBank)|56269(DrugBank)|435(DrugBank)|2683(DrugBank)|590(DrugBank)|653509(DrugBank)|43(DrugBank)|1215(DrugBank)|26013(DrugBank)|2950(DrugBank)|403(DrugBank)|3290(DrugBank)|5860(DrugBank)	InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)
2763788	27306(DrugBank)	InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)12-13-8-11(16-12)10-6-7-14-15-10/h1-8H,(H,14,15)
46937103	2339(DrugBank)|100529261(DrugBank)|2342(DrugBank)	InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1
446238	760(DrugBank)	InChI=1S/C14H12F2N2O3S/c15-11-4-1-10(13(16)7-11)8-18-14(19)9-2-5-12(6-3-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
18142	5241(KEGG)	InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1
5289469	4311(DrugBank)	InChI=1S/C19H28N2O4S/c1-3-4-6-11-16(26)18(23)21-15(12-14-9-7-5-8-10-14)17(22)20-13(2)19(24)25/h5,7-10,13,15-16,26H,3-4,6,11-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)/t13-,15-,16-/m0/s1
5284514	3269(KEGG,TTD)	InChI=1S/C22H24N2O2/c1-17-7-9-18(10-8-17)20(13-16-24-14-2-3-15-24)21-6-4-5-19(23-21)11-12-22(25)26/h4-13H,2-3,14-16H2,1H3,(H,25,26)/b12-11+,20-13+
4290313	7167(DrugBank)	InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)
4121	6559(KEGG)|6557(DrugBank,TTD)|760(DrugBank)|762(DrugBank)|759(DrugBank)	InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
5583	200895(KEGG)|64146(TTD)|1719(DrugBank,KEGG,TTD)	InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
24798721	1803(DrugBank)	InChI=1S/C20H26N2O2/c1-14-5-4-6-15(11-14)17-13-22(10-9-18(17)21)16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17-18H,9-10,13,21H2,1-3H3/t17-,18-/m0/s1
9906198	4988(TTD)	InChI=1S/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3/t17-,21-,22+/m0/s1
445383	5836(DrugBank)	InChI=1S/C24H24Cl2N4O4/c25-17-1-3-19-15(11-17)13-21(29-19)23(31)27-5-7-33-9-10-34-8-6-28-24(32)22-14-16-12-18(26)2-4-20(16)30-22/h1-4,11-14,29-30H,5-10H2,(H,27,31)(H,28,32)
17753978	5770(DrugBank)	InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m1/s1
16040294	6714(DrugBank)	InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29)
9883259	1813(KEGG)	InChI=1S/C16H24N2O2.ClH/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18;/h12,17H,3-10H2,1-2H3;1H
5288600	1455(DrugBank)	InChI=1S/C18H17NO4/c1-21-11-8-16(22-2)14(17(9-11)23-3)10-13-12-6-4-5-7-15(12)19-18(13)20/h4-10H,1-3H3,(H,19,20)/b13-10+
5288215	367(DrugBank)	InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
40839	10382(KEGG)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG,TTD)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(DrugBank,KEGG)	InChI=1S/C43H55N5O7/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50)/t25-,34+,35-,36-,39+,40-,41-,42+,43+/m1/s1
60164	6256(DrugBank)|5915(DrugBank,KEGG)|6257(DrugBank)|5916(DrugBank,KEGG)|5914(DrugBank,KEGG)|6258(DrugBank)	InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
11498917	3752(KEGG)|3757(KEGG)|3767(KEGG)|3764(KEGG)|3784(KEGG)	InChI=1S/2C19H32N2.3C4H4O4/c2*1-2-8-19(7-1)17-11-20(9-15-3-4-15)12-18(19)14-21(13-17)10-16-5-6-16;3*5-3(6)1-2-4(7)8/h2*15-18H,1-14H2;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
446980	590(DrugBank)	InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m1/s1
444732	55869(DrugBank)|51564(DrugBank)	InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
20585	5144(TTD)	InChI=1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9);7H,4-5H2,1-3H3/q;+1
443894	554(DrugBank,KEGG)|552(DrugBank)	InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m1/s1
177399	3568(TTD)	InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h22-31,33-34,42-46H,8-19H2,1-7H3,(H,47,48)(H,49,50)/t22-,23+,24-,25+,26+,27-,28+,29-,30+,31+,33+,34-,38+,39-,40-,41+/m1/s1
5161	5743(DrugBank,KEGG)|5742(DrugBank,KEGG,TTD)	InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)
5212	5148(DrugBank)|8654(DrugBank,KEGG,TTD)|5149(DrugBank)	InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
448173	2280(DrugBank)|5467(DrugBank)	InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
5282418	1813(KEGG)	InChI=1S/C21H24F3N3S.2C4H4O4/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
46936496	6470(DrugBank)	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m1/s1
5459374	1803(DrugBank)	InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
448748	5644(DrugBank)	InChI=1S/C7H15N/c8-6-7-4-2-1-3-5-7/h7H,1-6,8H2/p+1
5289508	43(DrugBank)	InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,47)/p+1
3202	590(DrugBank)|43(DrugBank,TTD)	InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1
25058133	1719(DrugBank)	InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
356	51228(DrugBank)|5566(DrugBank)	InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
2396	5584(DrugBank)|5292(DrugBank)|5170(DrugBank)	InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
2720	6559(DrugBank,KEGG)|760(DrugBank,TTD)|762(DrugBank)|759(DrugBank)	InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
46937030	2147(DrugBank)|5644(DrugBank)	InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1
177992	4353(TTD)	InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)/t24-,29+/m1/s1
25190761	1017(DrugBank)|890(DrugBank)	InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
807	4540(DrugBank)	InChI=1S/I2/c1-2
12606920	5409(DrugBank)	InChI=1S/C15H15ClN2O2S/c16-13-2-4-14(5-3-13)18-21(19,20)15-6-1-11-7-8-17-10-12(11)9-15/h1-6,9,17-18H,7-8,10H2
445950	1017(DrugBank)	InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1
2678	3269(DrugBank,KEGG,TTD)	InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
6857487	392399(DrugBank)	InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
9935681	3676(TTD)	InChI=1S/C27H27F2NO6/c1-4-36-15-17-13-22(34-2)24(23(14-17)35-3)18-10-8-16(9-11-18)12-21(27(32)33)30-26(31)25-19(28)6-5-7-20(25)29/h5-11,13-14,21H,4,12,15H2,1-3H3,(H,30,31)(H,32,33)/t21-/m0/s1
5289162	6256(DrugBank)|5468(DrugBank)|10499(DrugBank)	InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
9577994	1128(TTD)	InChI=1S/C10H15N3O.ClH/c1-14-12-10(6-11)9-7-13-4-2-8(9)3-5-13;/h8-9H,2-5,7H2,1H3;1H/b12-10+;/t9-;/m0./s1
4369434	1111(DrugBank)	InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1
5560	6559(KEGG)|6557(DrugBank,TTD)|760(DrugBank)|476(DrugBank)|762(DrugBank)|759(DrugBank)	InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)
71414	2908(KEGG)	InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
643975	2639(DrugBank)|1610(DrugBank)|1806(DrugBank)|4129(DrugBank)|1738(DrugBank)|35(DrugBank)|5447(DrugBank)|9131(DrugBank)|27034(DrugBank)|4835(DrugBank)|7498(DrugBank)|1728(DrugBank)|2936(DrugBank)|56605(DrugBank)|51706(DrugBank)|1727(DrugBank)|259307(DrugBank)|2671(DrugBank)|4128(DrugBank)|4842(DrugBank)|2232(DrugBank)|7296(DrugBank)|51(DrugBank)|34(DrugBank)|3712(DrugBank)	InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
42617954	1723(DrugBank)	
1050	8566(DrugBank)	InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
16040261	2159(DrugBank)	InChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1
6918664	6530(KEGG)|6532(KEGG)	InChI=1S/C16H25NO2.C4H6O4.H2O/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16;5-3(6)1-2-4(7)8;/h6-9,15,18-19H,3-5,10-12H2,1-2H3;1-2H2,(H,5,6)(H,7,8);1H2
4054	116443(DrugBank)|1813(DrugBank)|2904(DrugBank,KEGG)|2905(KEGG)|2903(DrugBank,KEGG)|2902(DrugBank,KEGG)|3359(DrugBank)|2906(KEGG)	InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3
5936	590(DrugBank,KEGG)|43(DrugBank,KEGG,TTD)	InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
46936934	7421(DrugBank)	InChI=1S/C30H46O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h8-9,11,13-14,18,21,25-28,31-33H,4,6-7,10,12,15-17,19-20H2,1-3,5H3/b11-8+,18-9+,23-13-,24-14-/t21-,25+,26-,27-,28-,29+/m1/s1
36314	4133(DrugBank)|4134(DrugBank)|8856(DrugBank)|596(DrugBank)|4137(DrugBank)|81027(DrugBank)	InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
46936529	5395(DrugBank)|5207(DrugBank)	InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7+,10+/m0/s1
1031	4069(DrugBank)	InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
16017	231(DrugBank)|7078(DrugBank)	InChI=1S/CH6N4.ClH/c2-1(3)5-4;/h4H2,(H4,2,3,5);1H
5288222	1017(DrugBank)	InChI=1S/C20H20FN3O4/c1-10(25)19(22)16(26)6-3-11-13(21)4-5-14-18(11)12(20(27)24-14)9-15-17(28-2)7-8-23-15/h4-5,7-10,16,19,23,25-26H,22H2,1-2H3,(H,24,27)/b12-9-/t10-,16-,19+/m1/s1
4585	148(KEGG)|3356(KEGG)|147(KEGG)|1813(KEGG,TTD)|3358(KEGG)|1815(KEGG)|1814(KEGG)|146(KEGG)|3269(KEGG)	InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
177343	1813(TTD)	InChI=1S/C10H15NO.C10H8O3S/c1-8(11-2)10-6-4-3-5-9(10)7-12;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h3-6,8,11-12H,7H2,1-2H3;1-7H,(H,11,12,13)/t8-;/m1./s1
132213	231(DrugBank)	InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1
39147	153(DrugBank,KEGG)|154(DrugBank,KEGG)|155(KEGG)	InChI=1S/C17H27NO4/c1-17(2,3)18-9-12(19)10-22-16-6-4-5-11-7-14(20)15(21)8-13(11)16/h4-6,12,14-15,18-21H,7-10H2,1-3H3/t12?,14-,15+/m1/s1
16750123	4129(DrugBank)	InChI=1S/C17H11ClO4/c18-13-3-1-2-11(6-13)10-21-14-4-5-15-12(9-19)7-17(20)22-16(15)8-14/h1-9H,10H2
22475	1146(KEGG)|1140(KEGG)|1145(KEGG)|1144(KEGG)|1134(KEGG)	InChI=1S/C14H30N2O4.2ClH/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
5284612	2908(KEGG)	InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1
6436090	5743(KEGG)|5742(KEGG)	InChI=1S/C24H19N3O5S/c1-27-22(24(29)26-20-13-7-8-16-25-20)23(18-11-5-6-12-19(18)33(27,30)31)32-21(28)15-14-17-9-3-2-4-10-17/h2-16H,1H3,(H,25,26,29)/b15-14+
4845	153(DrugBank)|154(DrugBank,KEGG,TTD)	InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3
5360515	4985(DrugBank,KEGG,TTD)|4988(DrugBank,KEGG)|4986(DrugBank,KEGG)	InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1
101905	367(KEGG)	InChI=1S/C27H40O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h17-18,21-25H,2-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1
62819	2492(KEGG,TTD)	InChI=1S/C42H65N11O12S2/c1-6-21(4)33-40(63)52-34(22(5)54)41(64)49-28(16-31(44)56)37(60)50-29(19-67-66-18-25(43)35(58)47-27(38(61)51-33)15-23-9-11-24(55)12-10-23)42(65)53-13-7-8-30(53)39(62)48-26(14-20(2)3)36(59)46-17-32(45)57/h9-12,20-22,25-30,33-34,54-55H,6-8,13-19,43H2,1-5H3,(H2,44,56)(H2,45,57)(H,46,59)(H,47,58)(H,48,62)(H,49,64)(H,50,60)(H,51,61)(H,52,63)
5353484	3065(TTD)	InChI=1S/C10H10N2O4/c13-9(11-15)5-4-7-2-1-3-8(6-7)10(14)12-16/h1-6,15-16H,(H,11,13)(H,12,14)/b5-4+
158385	10587(DrugBank)|6241(DrugBank)|7296(DrugBank)	InChI=1S/C48H66N5O10.2C2H4O2.Gd/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40;2*1-2(3)4;/h27-32,54-55H,7-26H2,1-6H3;2*1H3,(H,3,4);/q-1;;;+3/p-2
5280453	978(DrugBank)|7421(KEGG,TTD)	InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
447329	3558(DrugBank)	InChI=1S/C14H16N2OS/c17-14(6-8-18)16-7-5-11-10-3-1-2-4-12(10)15-13(11)9-16/h1-4,15,18H,5-9H2
33254	4128(KEGG)	InChI=1S/C17H22N4O.2ClH/c1-14-13-16(15-5-3-2-4-6-15)19-20-17(14)18-7-8-21-9-11-22-12-10-21;;/h2-6,13H,7-12H2,1H3,(H,18,20);2*1H
16218860	5139(TTD)	InChI=1S/2C7H8N4O2.C2H8N2.H2O/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;/h2*3H,1-2H3,(H,8,9);1-4H2;1H2
121942	28(DrugBank)	InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1
448969	3320(DrugBank)	InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
2144	760(DrugBank)	InChI=1S/C13H21N3O5S/c14-5-7-20-9-10-21-8-6-16-13(17)11-1-3-12(4-2-11)22(15,18)19/h1-4H,5-10,14H2,(H,16,17)(H2,15,18,19)
378	52(DrugBank)|54935(DrugBank)	InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
4926	148(DrugBank)|3356(DrugBank)|147(DrugBank)|1131(DrugBank)|1813(DrugBank)|1133(DrugBank,TTD)|1812(DrugBank)|1132(DrugBank)|3358(DrugBank)|1128(DrugBank)|1815(DrugBank)|146(DrugBank)|1129(DrugBank)|3269(DrugBank)	InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3
46936556	100(DrugBank)	InChI=1S/C10H14N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,9-10,15-18H,1H2,(H,11,12)/p+1/t4-,6-,7+,9+,10+/m0/s1
111318	367(KEGG)	InChI=1S/C25H32O4/c1-25-13-12-20-19-8-5-17(26)15-16(19)4-7-21(20)22(25)9-10-23(25)29-24(27)11-6-18-3-2-14-28-18/h2-3,14-15,19-23H,4-13H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1
10267580	7046(DrugBank)	InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)
60680	1271(TTD)	InChI=1S/C21H21ClN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
71405	1128(KEGG)	InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H
5326976	1457(DrugBank)	InChI=1S/C9H7Br4N3/c1-16(2)9-14-7-5(12)3(10)4(11)6(13)8(7)15-9/h1-2H3,(H,14,15)
6918486	5533(KEGG)|5532(KEGG)|5534(KEGG)|11261(KEGG)|63928(KEGG)|5530(KEGG)|5535(KEGG)	InChI=1S/C63H111N11O12/c1-25-27-28-29-41(15)53(76)52-57(80)66-44(26-2)59(82)68(18)34-49(75)69(19)45(30-35(3)4)56(79)67-50(39(11)12)62(85)70(20)46(31-36(5)6)55(78)64-42(16)54(77)65-43(17)58(81)71(21)47(32-37(7)8)60(83)72(22)48(33-38(9)10)61(84)73(23)51(40(13)14)63(86)74(52)24/h25,27-28,35-48,50-53,76H,1,26,29-34H2,2-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b28-27+/t41-,42+,43-,44+,45+,46+,47+,48+,50+,51+,52+,53-/m1/s1
6041	148(DrugBank,KEGG)|147(DrugBank,KEGG)|146(DrugBank,KEGG)	InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
3092847	760(DrugBank)	InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)
4946	153(DrugBank,KEGG)|154(DrugBank,KEGG)|3351(DrugBank)|3350(DrugBank)|155(DrugBank,KEGG)	InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3
15942662	2099(DrugBank)|10499(DrugBank)	InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
8223	3352(DrugBank)|151(DrugBank)|148(DrugBank,KEGG)|3356(DrugBank)|147(DrugBank,KEGG)|1816(DrugBank)|1813(DrugBank,KEGG)|6530(DrugBank)|1812(DrugBank)|3351(DrugBank)|3355(DrugBank)|3358(DrugBank)|3350(DrugBank,KEGG)|150(DrugBank)|146(DrugBank,KEGG)	InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25-,26+,27+,32-,33+/m1/s1
46936679	6035(DrugBank)	InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1
656678	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/2C17H23NO3.H2O4S.H2O/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t2*13-,14+,15?,16?;;
11160307	3320(DrugBank)	InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
3042	1128(DrugBank,KEGG,TTD)|1129(DrugBank)	InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3
10026300	3356(TTD)|1816(TTD)|1813(TTD)	InChI=1S/C19H18F3N3O4S/c1-24-8-10-25(11-9-24)18-14-12-13(29-30(26,27)19(20,21)22)6-7-16(14)28-17-5-3-2-4-15(17)23-18/h2-7,12H,8-11H2,1H3
5289109	4322(DrugBank)	InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)
5510	6713(TTD)	InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3
56603711	6869(TTD)|6865(TTD)|6870(TTD)	InChI=1S/C35H39Cl2NO6S/c1-41-30-18-25(19-31(42-2)32(30)43-3)33(39)38-16-17-44-22-34(38,26-8-9-28(36)29(37)20-26)13-10-23-11-14-35(15-12-23)27-7-5-4-6-24(27)21-45(35)40/h4-9,18-20,23H,10-17,21-22H2,1-3H3/t23?,34-,35?,45?/m1/s1
16683040	5743(KEGG)|5742(KEGG)	InChI=1S/2C13H18O2.Al.H2O/c2*1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;/h2*4-7,9-10H,8H2,1-3H3,(H,14,15);;1H2/q;;+2;/p-2
12041	3146(DrugBank)|7124(DrugBank)	InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
443881	5241(KEGG)	InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-26(17(2)27)15-13-23-22-10-8-18-16-19(28)9-11-20(18)21(22)12-14-25(23,26)3/h16,20-23H,4-15H2,1-3H3/t20-,21+,22+,23-,25-,26-/m0/s1
444655	1457(DrugBank)|1632(DrugBank)|5645(DrugBank)|475(DrugBank)|5653(DrugBank)|5646(DrugBank)|5644(DrugBank)|6768(DrugBank)|5328(DrugBank)	InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/p+1
46936582	2739(DrugBank)	InChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13+,18+/m0/s1
46937020	58(DrugBank)	InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(56)37(5)46(64-12)18-16-26-54(8)32-55)36(4)21-24-41(61-9)30-45(57)34(2)20-23-42(62-10)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)63-11/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,57,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,33-17-/t34-,35-,36-,37-,38+,39-,41-,42+,43+,45-,46+,47-,50-,51-,52-,53-/m0/s1
447632	1559(DrugBank)	
448123	2147(DrugBank)	InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1
5875	866(TTD)|2908(DrugBank,KEGG)	InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1
6918385	10280(TTD)	InChI=1S/C17H21FN4.C6H8O7/c18-17-5-3-15(4-6-17)16-7-11-21(12-8-16)9-1-2-10-22-14-19-13-20-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,13-14H,1-2,8-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
1550916	4507(DrugBank)	InChI=1S/C10H13N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,7-9,16-18H,1H2,(H,14,15)(H2,11,12,13)/t3-,7-,8+,9-/m0/s1
2216	151(DrugBank,KEGG)|148(DrugBank)|152(KEGG)|150(DrugBank,KEGG)	InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)
48041	6323(KEGG)|6331(KEGG,TTD)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)
56603667	7442(TTD)	InChI=1S/C24H25F3N2O2/c25-24(26,27)18-9-7-16(22(14-18)29-11-2-1-3-12-29)8-10-23(31)28-21-6-4-5-17-13-19(30)15-20(17)21/h4-10,14,19,30H,1-3,11-13,15H2,(H,28,31)/b10-8+/t19-/m1/s1
164739	148(DrugBank)|6530(DrugBank)	InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/t5-,9-/m0/s1
5311497	10382(KEGG)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(KEGG)	InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1
60875	3352(KEGG)|3351(KEGG)|3355(KEGG)|3350(KEGG)|3354(KEGG)	InChI=1S/C17H25N3O2S.ClH/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14;/h3-4,11-12,14,18-19H,5-10H2,1-2H3;1H
34756	4143(DrugBank)|1312(DrugBank)|262(DrugBank)|27232(DrugBank)|102724560(DrugBank)|4144(DrugBank)|875(DrugBank)	InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1
449096	55869(DrugBank)	InChI=1S/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)
5282485	3269(KEGG)	InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
5288319	126(DrugBank)	InChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m0/s1
9892481	154(TTD)	InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1
46936923	100(DrugBank)	InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9+,11+/m0/s1
16122642	5566(DrugBank)|5569(DrugBank)	InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1
16158207	2984(KEGG,TTD)	InChI=1S/C59H79N15O21S6.C2H4O2/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29;1-2(3)4/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95);1H3,(H,3,4)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-;/m0./s1
24963046	1432(DrugBank)	InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)
9869365	4321(DrugBank)	InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m1/s1
13221	1146(KEGG)|1140(KEGG)|57053(KEGG)|1145(KEGG)|55584(KEGG)|1142(KEGG)|1135(KEGG)|1137(KEGG)|1138(KEGG)|1139(KEGG)|8973(KEGG)|1136(KEGG)|1144(KEGG)|1141(KEGG)|1134(KEGG)|1143(KEGG)	InChI=1S/C11H21N.ClH/c1-10(2)8-5-6-9(7-8)11(10,3)12-4;/h8-9,12H,5-7H2,1-4H3;1H
164652	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C10H15NO2.ClH/c1-2-11-7-10(13)8-4-3-5-9(12)6-8;/h3-6,10-13H,2,7H2,1H3;1H
11679580	148(TTD)	InChI=1S/C27H30F6N2O2.C20H28N2O5S/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33;1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36);5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-,16-,17-,19+,21+,24-,25+;15-/m01/s1
25074887	2798(KEGG,TTD)	InChI=1S/C70H92ClN17O14/c1-39(2)31-52(61(94)82-51(15-9-28-77-69(73)74)68(101)88-30-10-16-58(88)67(100)79-40(3)59(72)92)83-60(93)50(14-8-29-78-70(75)102)81-63(96)54(34-43-20-25-49(91)26-21-43)86-66(99)57(38-89)87-65(98)56(36-45-11-7-27-76-37-45)85-64(97)55(33-42-18-23-48(71)24-19-42)84-62(95)53(80-41(4)90)35-44-17-22-46-12-5-6-13-47(46)32-44/h5-7,11-13,17-27,32,37,39-40,50-58,89,91H,8-10,14-16,28-31,33-36,38H2,1-4H3,(H2,72,92)(H,79,100)(H,80,90)(H,81,96)(H,82,94)(H,83,93)(H,84,95)(H,85,97)(H,86,99)(H,87,98)(H4,73,74,77)(H3,75,78,102)/t40-,50-,51+,52+,53-,54+,55-,56-,57+,58+/m1/s1
4369579	1360(DrugBank)	InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1
6918502	10988(TTD)	InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1
1048	126(DrugBank)	InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
2901	2902(DrugBank)	InChI=1S/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)
11840979	3326(DrugBank)|7184(DrugBank)	InChI=1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3
23653531	5328(DrugBank)	InChI=1S/C21H28N2O4/c1-5-25-17-7-8-19(26-6-2)18(13-17)23-21(24)16-11-14(3)20(15(4)12-16)27-10-9-22/h7-8,11-13H,5-6,9-10,22H2,1-4H3,(H,23,24)
3792	1131(DrugBank)|1813(DrugBank)	InChI=1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)
5311096	1814(TTD)	InChI=1S/C28H30N4O/c29-18-21-5-8-23-19-32(16-13-22(23)17-21)15-12-20-6-9-24(10-7-20)31-28(33)26-11-14-30-27-4-2-1-3-25(26)27/h1-5,8,11,14,17,20,24H,6-7,9-10,12-13,15-16,19H2,(H,31,33)
4921	5743(KEGG)|5742(KEGG)	InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)
5496659	2159(TTD)	InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
53359	231(DrugBank,KEGG)|10327(DrugBank)|10280(TTD)|57016(DrugBank)	InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
8063	5566(DrugBank)	InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3
586	6535(DrugBank)|548596(DrugBank)|1158(DrugBank)|1152(DrugBank)|1160(DrugBank)|2593(DrugBank)|1159(DrugBank)	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
24871491	3667(DrugBank)|3643(DrugBank)|5594(DrugBank)	InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
10429215	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/t13-,14+,15?,16?;
11963551	3326(DrugBank)	InChI=1S/C16H17ClO5/c17-15-11-8-10(18)6-4-2-1-3-5-7-22-16(21)14(11)12(19)9-13(15)20/h1,3,9,19-20H,2,4-8H2/b3-1-
447961	1017(DrugBank)|890(DrugBank)	InChI=1S/C14H12N6O2S/c1-8-12(23-13(15)17-8)11-5-6-16-14(19-11)18-9-3-2-4-10(7-9)20(21)22/h2-7H,1H3,(H2,15,17)(H,16,18,19)
92400	1636(KEGG)	InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1
5326566	645(DrugBank)	InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
5280954	1636(DrugBank,TTD)	InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1
3019	6559(DrugBank)|3767(DrugBank,KEGG)|760(DrugBank)|6833(KEGG)|476(DrugBank)|3778(DrugBank)|759(DrugBank)	InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11)
24826799	1445(KEGG)|25(KEGG)	InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
68921	2908(KEGG)	InChI=1S/C26H36O7/c1-5-22(31)33-26(21(30)14-32-15(2)27)11-9-19-18-7-6-16-12-17(28)8-10-24(16,3)23(18)20(29)13-25(19,26)4/h12,18-20,23,29H,5-11,13-14H2,1-4H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
72287	151(DrugBank,KEGG)|148(DrugBank,KEGG)|3356(DrugBank,KEGG)|147(DrugBank,KEGG)|1816(DrugBank)|1131(DrugBank)|1813(DrugBank,KEGG)|1133(DrugBank)|1812(DrugBank)|152(DrugBank,KEGG)|1132(DrugBank)|3358(DrugBank,KEGG)|1128(DrugBank)|1815(DrugBank)|1814(DrugBank)|150(DrugBank,KEGG)|146(DrugBank,KEGG)|3357(KEGG)|1129(DrugBank)|3269(DrugBank)	InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1
39836	4846(TTD)	InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/t5-/m0/s1
16131098	3643(KEGG,TTD)	InChI=1S/C256H381N65O76S6/c1-29-131(23)205(313-193(337)104-258)251(391)317-204(130(21)22)247(387)288-159(75-82-200(347)348)217(357)282-156(71-78-189(262)333)221(361)308-183-116-401-402-117-184-242(382)305-178(111-323)239(379)294-162(88-123(7)8)224(364)295-168(95-140-53-61-146(327)62-54-140)227(367)283-154(69-76-187(260)331)218(358)290-161(87-122(5)6)222(362)285-158(74-81-199(345)346)220(360)302-174(101-190(263)334)234(374)298-170(97-142-57-65-148(329)66-58-142)230(370)309-182(241(381)304-176(255(396)397)103-192(265)336)115-400-399-114-181(213(353)272-107-194(338)278-153(72-79-197(341)342)216(356)281-151(51-42-84-270-256(266)267)211(351)271-108-195(339)279-166(93-138-46-36-32-37-47-138)226(366)297-167(94-139-48-38-33-39-49-139)229(369)299-171(98-143-59-67-149(330)68-60-143)237(377)320-208(136(28)326)253(393)321-85-43-52-186(321)245(385)286-152(50-40-41-83-257)214(354)277-134(26)254(394)395)311-249(389)203(129(19)20)316-235(375)164(90-125(11)12)292-228(368)169(96-141-55-63-147(328)64-56-141)296-223(363)160(86-121(3)4)289-209(349)133(25)276-215(355)157(73-80-198(343)344)287-246(386)202(128(17)18)315-236(376)165(91-126(13)14)293-232(372)173(100-145-106-269-120-275-145)301-238(378)177(110-322)280-196(340)109-273-212(352)180(113-398-403-118-185(310-243(183)383)244(384)319-207(135(27)325)252(392)306-179(112-324)240(380)318-206(132(24)30-2)250(390)312-184)307-225(365)163(89-124(9)10)291-231(371)172(99-144-105-268-119-274-144)300-219(359)155(70-77-188(261)332)284-233(373)175(102-191(264)335)303-248(388)201(127(15)16)314-210(350)150(259)92-137-44-34-31-35-45-137/h31-39,44-49,53-68,105-106,119-136,150-186,201-208,322-330H,29-30,40-43,50-52,69-104,107-118,257-259H2,1-28H3,(H2,260,331)(H2,261,332)(H2,262,333)(H2,263,334)(H2,264,335)(H2,265,336)(H,268,274)(H,269,275)(H,271,351)(H,272,353)(H,273,352)(H,276,355)(H,277,354)(H,278,338)(H,279,339)(H,280,340)(H,281,356)(H,282,357)(H,283,367)(H,284,373)(H,285,362)(H,286,385)(H,287,386)(H,288,387)(H,289,349)(H,290,358)(H,291,371)(H,292,368)(H,293,372)(H,294,379)(H,295,364)(H,296,363)(H,297,366)(H,298,374)(H,299,369)(H,300,359)(H,301,378)(H,302,360)(H,303,388)(H,304,381)(H,305,382)(H,306,392)(H,307,365)(H,308,361)(H,309,370)(H,310,383)(H,311,389)(H,312,390)(H,313,337)(H,314,350)(H,315,376)(H,316,375)(H,317,391)(H,318,380)(H,319,384)(H,320,377)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,394,395)(H,396,397)(H4,266,267,270)/t131-,132-,133-,134-,135+,136+,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,201-,202-,203-,204-,205-,206-,207-,208-/m0/s1
11683	5241(KEGG)	InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1
9565	3758(DrugBank)|3766(TTD)|6833(DrugBank)	InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)
62296	4985(DrugBank)|4988(DrugBank)|4986(DrugBank)	InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3
5288145	823(DrugBank)	InChI=1S/C15H29N5O5/c1-9(2)7-10(20-14(25)11(21)8-12(22)23)13(24)18-5-3-4-6-19-15(16)17/h9-11,21H,3-8H2,1-2H3,(H,18,24)(H,20,25)(H,22,23)(H4,16,17,19)/p+1/t10-,11-/m0/s1
4211	1584(DrugBank)|1586(KEGG)|2099(TTD)|2230(DrugBank)	InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H
46936377	3326(DrugBank)|3320(DrugBank)	InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9-,18-13-/t15-,17+,22+,23+,24+,26+/m0/s1
1130	10560(DrugBank)|27010(DrugBank)	InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
27400	3352(KEGG)|3356(KEGG)|3351(KEGG)|3355(KEGG)|3358(KEGG)|3350(KEGG)|3354(KEGG)	InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3
25113615	2147(DrugBank)	InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
441353	1128(TTD)	InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19?,20?/m1/s1
6216	2908(KEGG)	InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1
3001386	6319(TTD)	InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)
219104	7295(TTD)|7296(DrugBank)	InChI=1S/C7H12N2S2/c1-3-6(2)10-11-7-8-4-5-9-7/h4-6H,3H2,1-2H3,(H,8,9)
24864821	4233(TTD)	InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3
10389239	7867(DrugBank)|9261(DrugBank)	InChI=1S/C21H16N4O/c26-21-16-11-20(25-18(16)6-8-23-21)14-5-7-22-19(10-14)15-9-13-3-1-2-4-17(13)24-12-15/h1-5,7,9-12,25H,6,8H2,(H,23,26)
46936656	5550(DrugBank)|6647(DrugBank)	InChI=1S/C3H6NO3S/c4-2(1-8-7)3(5)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1
6169	151(KEGG)|152(KEGG)|150(KEGG)	InChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H/t12-,15-,17-,18-,19+;/m0./s1
5287702	1158(DrugBank)	InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1
16719220	5468(TTD)	InChI=1S/C27H26N4O4S.2ClH/c1-15-10-20(11-16(2)25(15)28)35-19-8-9-21-22(13-19)31(3)24(29-21)14-34-18-6-4-17(5-7-18)12-23-26(32)30-27(33)36-23;;/h4-11,13,23H,12,14,28H2,1-3H3,(H,30,32,33);2*1H
657004	2891(DrugBank)	InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1
4099	2898(DrugBank)|55879(DrugBank)|2556(DrugBank)|2559(DrugBank)|2561(DrugBank)|2565(DrugBank)|89832(DrugBank)|2567(DrugBank)|2563(DrugBank)|1137(DrugBank)|2555(DrugBank)|2557(DrugBank)|1139(DrugBank)|2554(DrugBank,TTD)|2562(DrugBank)|2560(DrugBank)|2566(DrugBank)|2891(DrugBank)|2568(DrugBank)|2558(DrugBank)|2564(DrugBank)	InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)
38101	1644(TTD)	InChI=1S/C10H14N2O4.H2O/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;/h2-4,12-14H,5,11H2,1H3,(H,15,16);1H2/t10-;/m0./s1
24875313	5347(DrugBank)	InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)
644213	6256(DrugBank)|5468(DrugBank)|10499(DrugBank)	InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17)
5288101	56953(DrugBank)	InChI=1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1
46936903	128(DrugBank)	InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7+/m0/s1
72142	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C18H24NO2S.HI/c1-19(11-13-21-14-12-19)10-9-18(20,17-8-5-15-22-17)16-6-3-2-4-7-16;/h2-8,15,20H,9-14H2,1H3;1H/q+1;/p-1
14184	4988(KEGG)|2904(KEGG)|2905(KEGG)|2903(KEGG)|2902(KEGG)|2906(KEGG)	InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H
104625	2147(DrugBank)|632(DrugBank)|2159(DrugBank)	InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
9568684	4129(KEGG)|4128(KEGG)	InChI=1S/2C9H9N3O3.Ca/c2*1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7;/h2*2-5H,1H3,(H,12,13)(H,14,15);/q;;+2/p-2/b2*11-6+;
3025986	1025(TTD)|1017(TTD)|1022(TTD)	InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
7172	151(KEGG)|148(KEGG)|147(KEGG)|152(KEGG)|150(KEGG)|146(KEGG)	InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3
501254	10554(TTD)	InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3/t9-/m1/s1
5772	553(KEGG)|554(KEGG)|552(KEGG)	InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)
114753	5743(KEGG)|5742(KEGG)	InChI=1S/C14H11Cl2NO2.C6H13NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;8-6-5-7-3-1-2-4-7/h1-7,17H,8H2,(H,18,19);8H,1-6H2
11840929	5644(DrugBank)|7177(DrugBank)|64499(DrugBank)	InChI=1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2
5359290	43(KEGG)	InChI=1S/C14H14N4O3.2ClH/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20;;/h1-10H,11-12H2;2*1H
68783	5241(KEGG)	InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1
71698	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/C15H22N2O2/c1-10(2)16-8-12(18)9-19-15-6-4-5-14-13(15)7-11(3)17-14/h4-7,10,12,16-18H,8-9H2,1-3H3
5352018	2194(TTD)	InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+
5403427	5166(DrugBank)	InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,18-19,21H,1-2H3/b17-14-
11987846	2100(DrugBank)	InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
1530	2099(DrugBank)|10499(DrugBank)	InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
5287550	6714(DrugBank)	InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/h1,3,5,10H,2,4,6H2,(H2,11,12,13)
11274333	4547(KEGG)	InChI=1S/C39H37F6N3O2.CH4O3S/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45;1-5(2,3)4/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49);1H3,(H,2,3,4)
46936220	5645(DrugBank)|5644(DrugBank)|43(DrugBank)	InChI=1S/C6H14NO6P/c1-4(2)13-14(10,11)12-3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1
54765	154(KEGG)	InChI=1S/C18H29N3O5.ClH/c1-18(2,3)19-11-15(22)12-8-13(25-16(23)20(4)5)10-14(9-12)26-17(24)21(6)7;/h8-10,15,19,22H,11H2,1-7H3;1H
5289295	4129(DrugBank)	InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1
10114365	2147(DrugBank)	InChI=1S/C19H21ClF3N5O2/c20-14-6-7-15(27-11-19(22,23)12-4-2-1-3-5-12)17(21)13(14)10-16(29)26-8-9-30-28-18(24)25/h1-7,27H,8-11H2,(H,26,29)(H4,24,25,28)
24485	6822(DrugBank)	InChI=1S/Hg.2HI/h;2*1H/q+2;;/p-2
6433106	116443(DrugBank)	InChI=1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3
16007367	7442(TTD)	InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
3000346	7084(DrugBank)	InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8-/m1/s1
17755248	10382(KEGG)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(KEGG)	InChI=1S/C40H59NO11.CH4O3S/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41;1-5(2,3)4/h19,23-39,43H,2-3,5-18,41H2,1,4H3;1H3,(H,2,3,4)/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+;/m1./s1
11809364	23173(DrugBank)	InChI=1S/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
30667	151(KEGG)	InChI=1S/C11H12Cl2N2O.ClH/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;/h2-4,7H,5-6H2,1H3,(H,14,15);1H
161711	1234(TTD)	InChI=1S/C14H28.C4H2O3/c1-3-5-7-9-11-13-14-12-10-8-6-4-2;5-3-1-2-4(6)7-3/h3H,1,4-14H2,2H3;1-2H
2966	6530(DrugBank)	InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
16533	2908(KEGG)	InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1
24963035	2147(DrugBank)|5644(DrugBank)	InChI=1S/C20H28N4O3/c21-19(22)15-9-7-14(8-10-15)12-23-20(26)17-6-3-11-24(17)18(25)13-27-16-4-1-2-5-16/h7-10,16-17H,1-6,11-13H2,(H3,21,22)(H,23,26)/t17-/m0/s1
5359	5743(DrugBank)|5742(DrugBank,TTD)	InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)
656634	154(KEGG)	InChI=1S/C19H23NO5.ClH/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14;/h7-10,14,20-22H,4-6H2,1-3H3;1H/t14-;/m0./s1
46936500	5644(DrugBank)	InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15-/m0/s1
23644529	383(DrugBank)	InChI=1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1
24798741	2932(DrugBank)|207(DrugBank)	InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
25920890	2185(DrugBank)	InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1
46936522	6783(DrugBank)	InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6+,7-,10+/m0/s1
444753	5644(DrugBank)	InChI=1S/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/p+1
54360	3269(KEGG)	InChI=1S/C22H24ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18H,4-5,12-15H2,1H3;1H
445302	5742(DrugBank)	InChI=1S/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)
5289418	2260(DrugBank)	InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-
6136	3269(KEGG)	InChI=1S/C16H22N4O.ClH/c1-19(2)11-12-20(16-17-9-4-10-18-16)13-14-5-7-15(21-3)8-6-14;/h4-10H,11-13H2,1-3H3;1H
16923	2908(KEGG)	InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1
5486198	1232(TTD)	InChI=1S/C8H3Cl2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)
9827968	5141(TTD)	InChI=1S/C27H26N4O5S/c1-16-11-21(37(34,35)20-10-5-7-17(12-20)27(33)31(2)3)14-22-24(16)29-15-23(26(28)32)25(22)30-18-8-6-9-19(13-18)36-4/h5-15H,1-4H3,(H2,28,32)(H,29,30)
25419	292(DrugBank)|291(DrugBank,TTD)|293(DrugBank)	InChI=1S/CH4Cl2O6P2/c2-1(3,10(4,5)6)11(7,8)9/h(H2,4,5,6)(H2,7,8,9)
8060	5644(DrugBank)	InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
47725	2798(KEGG)	InChI=1S/C59H84N18O14/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90)
171548	32(DrugBank)|56922(DrugBank)|31(DrugBank)|3141(DrugBank)|64087(DrugBank)|5095(DrugBank)|8884(DrugBank)|5096(DrugBank)|5091(DrugBank)	InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
46936823	2597(DrugBank)	InChI=1S/C21H27N7O13P2S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(40-21)6-38-43(35,36)41-42(33,34)37-5-10-13(29)15(31)20(39-10)27-3-1-2-9(4-27)18(23)44/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,44)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
23706216	5743(KEGG)|5742(KEGG)	InChI=1S/C15H13FO2.Na.2H2O/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;;;/h2-10H,1H3,(H,17,18);;2*1H2/q;+1;;/p-1
55245	5241(DrugBank,KEGG,TTD)|2908(DrugBank)	InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
10308106	246(DrugBank)	InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+
10095904	3320(DrugBank)	InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,23-24,28H,6-9,13H2,1H3/b21-16-
5281078	3615(DrugBank,KEGG,TTD)|3614(DrugBank,KEGG)	InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
10267087	1129(TTD)	InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1/i17+2
2856	10461(DrugBank)|53944(DrugBank)	InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
6021	4860(DrugBank)	InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
5753	8648(DrugBank)|4306(DrugBank)|3290(DrugBank)	InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
446757	250(DrugBank)	InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)
657135	5292(DrugBank)	
9549303	6790(DrugBank)	InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
5004	1457(DrugBank)	InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
6437065	3352(KEGG)|151(KEGG)|148(KEGG)|147(KEGG)|1813(KEGG)|3351(KEGG)|152(KEGG)|3355(KEGG)|3350(KEGG)|150(KEGG)|3354(KEGG)|146(KEGG)	InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,13+,17+;/m0./s1
25008120	6850(TTD)	InChI=1S/C23H26FN6O9P.2Na/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4;;/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29);;/q;2*+1/p-2
30928	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)
4173	1595(DrugBank)	InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
6084	5153(KEGG)|5143(KEGG)|5136(KEGG)|10846(KEGG)|5141(KEGG)|5151(KEGG)|50940(KEGG)|5137(KEGG)|5139(KEGG)|5144(KEGG)|27115(KEGG)|8622(KEGG)|5142(KEGG)|5138(KEGG)|5140(KEGG)|5150(KEGG)	InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H
155774	153(KEGG)	InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)
1893	4846(DrugBank)|4843(DrugBank)	InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)
16078	1268(KEGG,TTD)|1269(KEGG)	InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
165331	7263(DrugBank)	InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
3572	5538(DrugBank)	InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3
4286	5328(DrugBank)	InChI=1S/C19H27N5O/c20-17(21)23-16-3-1-12(2-4-16)11-22-18(25)24-19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,13-15H,5-11H2,(H4,20,21,23)(H2,22,24,25)
46936854	9955(DrugBank)|308(DrugBank)|2247(DrugBank)	InChI=1S/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5-/m1/s1
60749	6240(KEGG)	InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1
9824580	1558(DrugBank)	InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)/t19-,24-/m1/s1
5492889	4988(KEGG)	InChI=1S/C17H19NO3.ClH.3H2O/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;;;;/h2-5,10-11,13,16,19-20H,6-8H2,1H3;1H;3*1H2/t10-,11+,13-,16-,17-;;;;/m0..../s1
46936313	5566(DrugBank)	InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29-/m1/s1
3822	148(KEGG)|3356(KEGG)|147(KEGG)|146(KEGG)|3269(KEGG)	InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
24893974	6790(DrugBank)	InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)
2733525	2100(KEGG)|2099(KEGG)	InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
17754180	2260(DrugBank)|2263(DrugBank)	InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)/t18-/m1/s1
448940	4321(DrugBank)	InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1
6420039	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C16H25NO3.ClH/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6;/h9-11H,7-8H2,1-6H3;1H
10635	367(KEGG)	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
4914	3779(DrugBank)|6261(KEGG)|3781(DrugBank)|4129(DrugBank)|6531(DrugBank)|6336(DrugBank,KEGG)|27345(DrugBank)|6263(KEGG)|3780(DrugBank)|6323(KEGG)|6331(KEGG)|6334(KEGG)|116443(DrugBank)|3783(DrugBank)|6262(KEGG)|1135(DrugBank)|10242(DrugBank)|3782(DrugBank)|6329(KEGG)|6326(KEGG)|6328(KEGG)|4128(DrugBank)|8645(KEGG)|27094(DrugBank)|6335(KEGG)|3778(DrugBank)|3359(DrugBank,TTD)	InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
656667	775(KEGG)|779(KEGG)|776(KEGG)|778(KEGG)	InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1
24836816	3320(DrugBank)	InChI=1S/C19H20ClN3O4/c20-15-10-13(16(24)11-17(15)25)19-14-9-12(1-2-18(14)27-22-19)21-3-4-23-5-7-26-8-6-23/h1-2,9-11,21-22,25H,3-8H2/b19-13+
3034794	2821(DrugBank)	InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1
36339	2554(TTD)	InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3
6420192	5875(DrugBank)|2339(DrugBank)|2224(DrugBank)|9453(DrugBank)|5229(DrugBank)|100529261(DrugBank)|5876(DrugBank)|2342(DrugBank)	InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11-,19-13+,20-15+
71398	240(DrugBank,TTD)	InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12+
46936479	79631(DrugBank)	InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/p-1/t2-;;/m1../s1
448976	3320(DrugBank)	InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
4047	6559(KEGG)	InChI=1S/C13H19ClN2O5S2/c1-13(6-3-7-21-13)9-16(2)23(19,20)10-4-5-11(14)12(8-10)22(15,17)18/h4-5,8H,3,6-7,9H2,1-2H3,(H2,15,17,18)
11672905	151(KEGG)|148(KEGG)|153(KEGG)|147(KEGG)|154(KEGG)|152(KEGG)|150(KEGG)|155(KEGG)|146(KEGG)	InChI=1S/C8H11NO3.ClH/c9-4-8(12)5-1-2-6(10)7(11)3-5;/h1-3,8,10-12H,4,9H2;1H/t8-;/m0./s1
5327091	3326(DrugBank)|3320(DrugBank)	InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,21-23H,3,6-7H2,1-2H3/b20-14-
60846	185(DrugBank,KEGG,TTD)	InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1
89105	4835(DrugBank)	InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
24239	4846(DrugBank)|4843(DrugBank)	InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)
10224714	1017(DrugBank)|890(DrugBank)	InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1
3598	2746(DrugBank)|6392(DrugBank)	InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
4369379	1432(DrugBank)	InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1
5287463	6714(DrugBank)	InChI=1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)
24801863	5602(DrugBank)	InChI=1S/C19H23N7O/c1-20-18(27)13-25-10-6-14(7-11-25)23-19-21-8-5-15(24-19)16-12-22-17-4-2-3-9-26(16)17/h2-5,8-9,12,14H,6-7,10-11,13H2,1H3,(H,20,27)(H,21,23,24)
184841	1815(TTD)	InChI=1S/C22H22FN3O2/c23-16-7-5-14(6-8-16)18-11-15-12-25(13-19(15)18)9-10-26-21(27)17-3-1-2-4-20(17)24-22(26)28/h1-8,15,18-19H,9-13H2,(H,24,28)/t15-,18-,19+/m1/s1
444020	2548(KEGG)|8972(DrugBank,KEGG,TTD)|2595(KEGG)	InChI=1S/C10H21NO7/c12-2-5(3-13)11-6-1-10(18,4-14)9(17)8(16)7(6)15/h5-9,11-18H,1-4H2/t6-,7-,8+,9-,10-/m0/s1
439553	2272(DrugBank)	InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m0/s1
11954353	2908(KEGG)	InChI=1S/C24H30ClFO5/c1-12-7-15-16-9-18(26)17-8-14(28)5-6-23(17,4)24(16,25)20(30)10-22(15,3)21(12)19(29)11-31-13(2)27/h5-6,8,12,15-16,18,20-21,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21-,22+,23+,24+/m1/s1
3035817	5604(DrugBank)|4233(DrugBank)	InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1
9884318	1436(DrugBank)	InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)
3534	200895(DrugBank)	InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
3958	55879(DrugBank,KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|706(DrugBank)|2567(DrugBank,KEGG)|2563(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|2554(DrugBank,KEGG)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2568(DrugBank,KEGG)|2558(DrugBank,KEGG)|2564(DrugBank,KEGG)	InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
1195	2224(DrugBank)|9453(DrugBank)	InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
24894167	2932(DrugBank)|814(DrugBank)	InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1
11304895	2160(DrugBank)	InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
5359476	5468(DrugBank)|23657(DrugBank)|6916(DrugBank)|1147(DrugBank)|240(DrugBank)|3551(DrugBank)|5743(DrugBank)|5742(DrugBank)|5319(DrugBank)|38(DrugBank)	InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21-13-
456468	5053(DrugBank)|5741(DrugBank)|6927(DrugBank)	InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
10959536	495(KEGG)|496(KEGG)	InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1
104758	7298(DrugBank,KEGG,TTD)|2356(DrugBank)	InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
10249180	1017(DrugBank)	InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2
6540277	27306(DrugBank)	InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
25081014	4881(TTD)	InChI=1S/C143H244N50O42S4/c1-13-76(10)112-137(232)189-99(68-199)131(226)188-98(67-198)130(225)187-97(66-197)129(224)186-96(65-196)117(212)166-59-105(202)169-90(52-72(2)3)114(209)163-61-107(204)171-100(132(227)177-83(32-19-22-44-146)124(219)190-111(75(8)9)136(231)184-91(53-73(4)5)127(222)175-84(34-24-46-159-141(151)152)121(216)174-85(35-25-47-160-142(153)154)122(217)185-94(139(234)235)55-78-57-157-71-167-78)69-238-239-70-101(172-108(205)62-165-116(211)95(64-195)170-106(203)60-162-113(208)87(38-39-103(148)200)181-135(230)110(74(6)7)191-126(221)89(41-51-237-12)179-120(215)82(31-18-21-43-145)180-134(229)102-37-27-49-193(102)138(233)79(147)63-194)133(228)182-92(54-77-28-15-14-16-29-77)115(210)164-58-104(201)168-80(33-23-45-158-140(149)150)118(213)173-81(30-17-20-42-144)119(214)178-88(40-50-236-11)123(218)183-93(56-109(206)207)128(223)176-86(125(220)192-112)36-26-48-161-143(155)156/h14-16,28-29,57,71-76,78-102,110-112,194-199H,13,17-27,30-56,58-70,144-147H2,1-12H3,(H2,148,200)(H,162,208)(H,163,209)(H,164,210)(H,165,211)(H,166,212)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,205)(H,173,213)(H,174,216)(H,175,222)(H,176,223)(H,177,227)(H,178,214)(H,179,215)(H,180,229)(H,181,230)(H,182,228)(H,183,218)(H,184,231)(H,185,217)(H,186,224)(H,187,225)(H,188,226)(H,189,232)(H,190,219)(H,191,221)(H,192,220)(H,206,207)(H,234,235)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t76-,78?,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-/m0/s1
447360	2159(DrugBank)	InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+
44563262	3932(DrugBank)	InChI=1S/C18H13ClN4/c19-14-8-4-5-9-15(14)22-18-17-10-20-12-23(17)16(11-21-18)13-6-2-1-3-7-13/h1-12H,(H,21,22)
92109	344752(DrugBank)	InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
115087	5743(KEGG)|5742(KEGG)	InChI=1S/C14H11Cl2NO2.C4H11N/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-3-5-4-2/h1-7,17H,8H2,(H,18,19);5H,3-4H2,1-2H3
44462678	1457(DrugBank)|11004(DrugBank)|6733(DrugBank)|1841(DrugBank)|7415(DrugBank)|1969(DrugBank)|58(DrugBank)|2932(DrugBank)|3706(DrugBank)|54822(DrugBank)|7155(DrugBank)|1080(DrugBank)|3480(DrugBank)|1612(DrugBank)|5292(DrugBank)|5888(DrugBank)|547(DrugBank)|5602(DrugBank)|6300(DrugBank)|2584(DrugBank)|2937(DrugBank)|2048(DrugBank)|5210(DrugBank)|3932(DrugBank)|7203(DrugBank)|3098(DrugBank)	InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7+,10+/m0/s1
2780	1813(KEGG)|1812(KEGG)	InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
66414	203068(TTD)	InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
63019	2908(KEGG)	InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1
5280723	5732(DrugBank,TTD)|5731(DrugBank,KEGG)	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
6857702	2160(DrugBank)	InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1
1504717	4835(DrugBank)	InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
21066379	1017(DrugBank)	InChI=1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2
441184	2548(DrugBank)|6476(DrugBank)|8972(DrugBank)|279(DrugBank)	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
24417	1509(DrugBank)|4255(DrugBank)	InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
24838347	2642(KEGG)	InChI=1S/C6H8O5.ClH/c7-3-1-2-11-5(4(3)8)6(9)10;/h1-5,7-8H,(H,9,10);1H/t3-,4+,5+;/m1./s1
10403821	3320(DrugBank)	InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,15,17-18H
9822610	3791(DrugBank)	InChI=1S/C21H22N6O3/c1-12-15-6-5-13(9-16(15)27-26-12)23-19-7-8-22-21(25-19)24-14-10-17(28-2)20(30-4)18(11-14)29-3/h5-11H,1-4H3,(H,26,27)(H2,22,23,24,25)
11633167	23621(DrugBank)	InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)
9578005	495(KEGG,TTD)|496(KEGG)	InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1
57339444	6524(TTD)	InChI=1S/C21H21FO5S.C5H9NO2/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14;7-5(8)4-2-1-3-6-4/h1-8,16,18-21,23-26H,9-10H2;4,6H,1-3H2,(H,7,8)/t16-,18-,19+,20-,21+;4-/m10/s1
22530	3269(KEGG)	InChI=1S/C19H20N2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
219077	6870(DrugBank,TTD)	InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1
63030	3269(KEGG)	InChI=1S/C17H20N2S.C7H7ClN4O2/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h4-11,13H,12H2,1-3H3;1-2H3,(H,9,10)
5497196	2475(KEGG)	InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38?,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
10411846	2645(DrugBank)	InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)
46936644	2739(DrugBank)	InChI=1S/C17H23IN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,17,29-30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t11-,12+,17-/m0/s1
6918427	5972(KEGG)	InChI=1S/2C30H53N3O6.C4H4O4/c2*1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36;5-3(6)1-2-4(7)8/h2*10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*22-,23-,24-,25-;/m00./s1
1701	526(DrugBank)|2597(DrugBank)	InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
44819241	142(TTD)	InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,25H,1H3,(H,26,28)/t15-,16-/m1/s1
6437861	5143(KEGG)|5141(KEGG)|5144(KEGG)|5142(KEGG)	InChI=1S/C24H31NO4.ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;/h9-10,13-16,25H,5-8,11-12H2,1-4H3;1H/b20-13-;
65478	2908(KEGG)	InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;;/m0../s1
7339	3251(DrugBank)|54963(DrugBank)|353(DrugBank)	InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
10822243	5409(DrugBank)	InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2/t9-/m1/s1
4688	4129(DrugBank,KEGG,TTD)|4128(DrugBank,KEGG)	InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3
2230	1128(DrugBank)	InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
5556	200959(DrugBank)|55879(DrugBank,KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2569(DrugBank)|706(DrugBank)|2567(DrugBank,KEGG)|2563(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|2554(DrugBank,KEGG)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|2568(DrugBank,KEGG)|2558(DrugBank,KEGG)|2564(DrugBank,KEGG)	InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
5276520	9453(DrugBank)	InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
44229079	118881(DrugBank)	InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b5-4+/t19-,24-,25-,26+,30-/m1/s1
6481192	2158(TTD)	InChI=1S/C25H22N10O3/c1-15-28-30-32-34(15)26-13-17-3-9-23(37)21(11-17)25(19-5-7-20(36)8-6-19)22-12-18(4-10-24(22)38)14-27-35-16(2)29-31-33-35/h3-14,25-27,36H,1-2H3/b17-13+,18-14+
4740	135(DrugBank)|4907(DrugBank)|5141(DrugBank)|8654(DrugBank)|5142(DrugBank)|134(DrugBank)|7124(TTD)	InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
5281073	3352(KEGG)|3356(KEGG)|3351(KEGG)|3358(KEGG)|3350(KEGG)	InChI=1S/C21H27N3O2.C4H4O4/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14;5-3(6)1-2-4(7)8/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26);1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15+,19-;/m1./s1
5327104	3320(DrugBank)	InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,21-22,24H,7H2,(H,20,25)(H2,19,26,27)/b16-11-
5327686	1019(TTD)|983(TTD)|1017(TTD)	InChI=1S/C22H16N4O4/c1-24-10-15(13-5-3-4-6-17(13)24)19-20(22(28)23-21(19)27)16-11-25(2)18-9-12(26(29)30)7-8-14(16)18/h3-11H,1-2H3,(H,23,27,28)
6380	2582(DrugBank)	InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1
9886808	2261(TTD)	InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11,24-25H,7-10,23H2,1H3/b20-18-
23647689	154(TTD)	InChI=1S/C9H18N2OS/c1-3-7(2)8(10)9(12)11-4-5-13-6-11/h7-8H,3-6,10H2,1-2H3/p+1/t7-,8-/m0/s1
20382	6331(TTD)	InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3?,4+,5+,6-,7+,9+,10-,11-/m1/s1
448513	5646(DrugBank)	InChI=1S/C8H10N2O/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H3,9,10)
11697676	1814(TTD)	InChI=1S/C26H30N4O2/c31-24-12-10-21-11-13-25(28-26(21)27-24)32-19-4-3-14-29-15-17-30(18-16-29)23-9-5-7-20-6-1-2-8-22(20)23/h1-2,5-9,11,13H,3-4,10,12,14-19H2,(H,27,28,31)
16115004	5594(DrugBank)	InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,27,29-30H,11H2,(H,28,31)/b21-14+/t20-/m1/s1
46937044	2147(DrugBank)	InChI=1S/C10H13NO2S/c1-7-5-8-3-2-4-9(14(12)13)10(8)11-6-7/h2-4,7,11,14H,5-6H2,1H3/t7-/m1/s1
159772	629(DrugBank)	InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
77997	3352(KEGG)|3351(KEGG)	InChI=1S/C15H19N5.C7H6O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;8-7(9)6-4-2-1-3-5-6/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;1-5H,(H,8,9)
447815	1719(DrugBank)	InChI=1S/C19H24N6O3/c1-10-11(8-22-18-15(10)17(20)23-19(21)24-18)9-25(2)12-6-13(26-3)16(28-5)14(7-12)27-4/h6-8H,9H2,1-5H3,(H4,20,21,22,23,24)
222786	2908(KEGG)	InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
173616	1268(TTD)	InChI=1S/C33H53NO3/c1-7-10-11-12-13-18-25(4)26-23-29(36-31(35)21-16-17-22-34(8-2)9-3)32-27-19-14-15-20-28(27)33(5,6)37-30(32)24-26/h23-25H,7-22H2,1-6H3
71587	3356(KEGG)|1813(KEGG)|10280(KEGG)|3358(KEGG)|3357(KEGG)|3269(KEGG)	InChI=1S/C23H29N3O.2ClH/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26;;/h1-4,6-11,27H,5,12-19H2;2*1H
5743	190(DrugBank)|4843(DrugBank)|2908(DrugBank,KEGG,TTD)|301(DrugBank)	InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
6438730	10280(TTD)	InChI=1S/C22H31Cl.ClH/c23-22-17-19(12-8-11-18-9-4-1-2-5-10-18)15-16-21(22)20-13-6-3-7-14-20;/h8,12,15-18,20H,1-7,9-11,13-14H2;1H/b12-8-;
4971	2512(DrugBank)	InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)
27350	1146(KEGG)|1140(KEGG)|1145(KEGG)|1144(KEGG)|1134(KEGG)	InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
15991588	10846(DrugBank)	InChI=1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1
1174	1806(DrugBank)|54963(DrugBank)	InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
46936276	7093(DrugBank)	InChI=1S/C36H51N6O9P/c1-25(34(45)41-21-12-19-30(41)35(46)50-2)40-52(48,49)31(23-26-13-5-3-6-14-26)39-32(43)28(17-9-10-20-37)38-33(44)29-18-11-22-42(29)36(47)51-24-27-15-7-4-8-16-27/h3-8,13-16,25,28-31H,9-12,17-24,37H2,1-2H3,(H,38,44)(H,39,43)(H2,40,48,49)/p+1/t25-,28+,29-,30-,31-/m0/s1
5287890	124(DrugBank)	InChI=1S/C10H17NO/c12-8-11(10-6-3-7-10)9-4-1-2-5-9/h8-10H,1-7H2
5327014	4860(DrugBank)	InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1
9929643	5594(DrugBank)	InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/b5-3-/t9-,14-,15+,17+,18+/m0/s1
9826604	1128(TTD)	InChI=1S/C16H22N4O3.C10H15NO/c1-3-7-19-14-12(15(22)20(8-4-2)16(19)23)17-13(18-14)10-5-6-11(21)9-10;1-2-7-12-10-8-11-5-3-9(10)4-6-11/h10H,3-9H2,1-2H3,(H,17,18);1,9-10H,3-8H2/t2*10-/m00/s1
8271	2898(DrugBank)|55879(KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(KEGG)|2565(KEGG)|89832(DrugBank)|2567(KEGG)|2563(KEGG)|1137(DrugBank)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|1139(DrugBank)|2554(DrugBank,KEGG,TTD)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2891(DrugBank)|2568(KEGG)|2558(DrugBank,KEGG)|2564(KEGG)	InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
9051	5241(DrugBank,KEGG,TTD)	InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1
17397714	1080(TTD)|55107(TTD)	InChI=1S/C18H16N2O3/c1-22-16-10-6-5-9-14(16)12-19-18(21)15-11-17(23-20-15)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,19,21)
62857	6532(KEGG)	InChI=1S/C17H18F3NO.ClH/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20;/h2-10,16,21H,11-12H2,1H3;1H
46936475	412(DrugBank)	InChI=1S/C3H5NO7S/c4-1(2(5)6)3(7)11-12(8,9)10/h1H,4H2,(H,5,6)(H,8,9,10)/t1-/m0/s1
47953	1813(DrugBank)|6530(DrugBank)|6532(DrugBank)	InChI=1S/C12H15N/c1-9-2-4-10(5-3-9)12-6-11(12)7-13-8-12/h2-5,11,13H,6-8H2,1H3
133090	6870(TTD)	InChI=1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)
6449854	84634(TTD)	InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22+/m1/s1
25295	3269(KEGG)	InChI=1S/C16H20ClN3/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14/h3-10H,11-13H2,1-2H3
23644582	1432(DrugBank)	InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)
162955	2908(KEGG)	InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
9324	5241(KEGG)	InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1
10286462	2100(DrugBank)|8648(DrugBank)	InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H
21874557	135(TTD)	InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
441276	10382(KEGG)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(KEGG)	InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
4737	2898(DrugBank)|55879(DrugBank,KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|116443(DrugBank)|89832(DrugBank)|2567(DrugBank,KEGG)|2904(DrugBank)|2563(DrugBank,KEGG)|1137(DrugBank)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|2905(DrugBank)|1139(DrugBank)|2554(DrugBank,KEGG,TTD)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2891(DrugBank)|2568(DrugBank,KEGG)|2903(DrugBank)|2558(DrugBank,KEGG)|116444(DrugBank)|2564(DrugBank,KEGG)|2902(DrugBank)|2906(DrugBank)	InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
131505	5319(DrugBank)	InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1
46937152	1719(DrugBank)	InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1
9952884	7155(TTD)|7153(TTD)	InChI=1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1
6995274	5742(DrugBank)	InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1
6540478	5241(DrugBank,TTD)|2099(DrugBank)	InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
6446	367(DrugBank,KEGG,TTD)|2099(DrugBank)|5618(DrugBank)|2908(DrugBank)	InChI=1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
6019	1644(TTD)	InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
46936356	6714(DrugBank)	InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26+/m1/s1
9888211	1813(TTD)|6532(TTD)	InChI=1S/C25H24FN3O2/c26-18-7-8-23-21(15-18)22(16-27-23)17-9-13-28(14-10-17)11-3-4-12-29-24(30)19-5-1-2-6-20(19)25(29)31/h1-2,5-9,15-16,27H,3-4,10-14H2
9925908	142(DrugBank)	InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
94599	291(DrugBank)	InChI=1S/C17H36N2O2/c1-4-5-6-7-8-9-10-11-12-14-17(20)18-15-13-16-19(2,3)21/h4-16H2,1-3H3,(H,18,20)
7741	3274(DrugBank,TTD)	InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)
9923	126(DrugBank)	InChI=1S/C7H3F5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2
154656	5328(TTD)	InChI=1S/C22H18O4/c23-19-8-7-13-15(20(19)24)6-5-11-9-17-12-3-1-2-4-14(12)21(25)22(26)18(17)10-16(11)13/h1-10,19-26H/t19-,20-,21-,22-/m0/s1
82146	6256(DrugBank,KEGG)|6257(DrugBank,KEGG)|6258(DrugBank,KEGG)	InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)
5702063	151(DrugBank)|150(DrugBank)	InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+
9978312	7465(DrugBank)	InChI=1S/C23H16N2O5/c26-13-6-7-16-15(10-13)19-17(25(16)9-8-18(27)28)11-14(12-4-2-1-3-5-12)20-21(19)23(30)24-22(20)29/h1-7,10-11,26H,8-9H2,(H,27,28)(H,24,29,30)
57469	51311(DrugBank)|51284(DrugBank,KEGG,TTD)	InChI=1S/C14H16N4/c1-9(2)7-18-8-16-12-13(18)10-5-3-4-6-11(10)17-14(12)15/h3-6,8-9H,7H2,1-2H3,(H2,15,17)
6436	2908(KEGG)	InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
5327103	3320(DrugBank)	InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,20,22,25H,1H3,(H,21,26)/b17-12-
6005	3352(DrugBank)|151(DrugBank)|50632(DrugBank)|3356(DrugBank)|1816(DrugBank,TTD)|1813(DrugBank,KEGG)|1812(DrugBank,KEGG)|3351(DrugBank)|152(DrugBank)|3358(DrugBank)|1815(DrugBank)|3350(DrugBank)|1814(DrugBank)|150(DrugBank)|3357(DrugBank)	InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
23725099	553(KEGG)|554(KEGG)|552(KEGG)	InChI=1S/C52H74N16O15S2/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80)/t31?,32-,33-,34-,35-,36-,37-,38-/m0/s1
54686350	5743(KEGG)|5742(KEGG)	InChI=1S/C7H6O3.C5H14NO/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7/h1-4,8H,(H,9,10);7H,4-5H2,1-3H3/q;+1/p-1
5591	2030(DrugBank)|5468(DrugBank,KEGG,TTD)|5054(DrugBank)|2101(DrugBank)|2182(DrugBank)|2104(DrugBank)	InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)
46936954	2172(DrugBank)	InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16-,17+,18+,19+,20+,21-,22-,24+,25+,26-/m1/s1
68952	367(KEGG)	InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1
10150081	5604(DrugBank)	InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)
3341	151(DrugBank)|148(DrugBank)|147(DrugBank)|1816(DrugBank)|1812(DrugBank,KEGG,TTD)|152(DrugBank)|150(DrugBank)|146(DrugBank)	InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2
208850	153(KEGG)	InChI=1S/C18H23NO3.C4H6O6/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;5-1(3(7)8)2(6)4(9)10/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.0/s1
4369103	760(DrugBank)	InChI=1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1
23422	1146(KEGG)|1140(KEGG)|1145(KEGG)|1144(KEGG)|1134(KEGG)	InChI=1S/C37H40N2O6.2ClH.5H2O/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;;;;;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H;5*1H2/t28-,29+;;;;;;;/m0......./s1
15991547	5837(DrugBank)	InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1
3052778	3360(DrugBank)|3359(DrugBank)	InChI=1S/C16H22ClN3O2/c1-22-15-11(4-5-12(18)14(15)17)16(21)19-13-6-8-20-7-2-3-10(13)9-20/h4-5,10,13H,2-3,6-9,18H2,1H3,(H,19,21)
9924495	2890(KEGG)|2893(KEGG)|2892(KEGG)|2891(KEGG)	InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
62156	4985(DrugBank)|4988(DrugBank)|4986(DrugBank)	InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
443873	1636(KEGG,TTD)	InChI=1S/C23H28N2O5S2.ClH/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27;/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27);1H/t17-,18-,20-;/m0./s1
16219413	11255(TTD)|3269(TTD)	InChI=1S/C40H46N4O6.C2HF3O2/c1-25-21-37(45)50-36-23-27(18-19-28(25)36)42-38(46)34(17-9-10-20-41)43-39(47)35(22-26-11-3-2-4-12-26)44-40(48)49-24-33-31-15-7-5-13-29(31)30-14-6-8-16-32(30)33;3-2(4,5)1(6)7/h5-8,13-16,18-19,21,23,26,33-35H,2-4,9-12,17,20,22,24,41H2,1H3,(H,42,46)(H,43,47)(H,44,48);(H,6,7)/t34-,35-;/m0./s1
2342	1131(DrugBank)|1133(DrugBank)|1132(DrugBank)|1128(DrugBank)|1129(DrugBank)|3269(DrugBank)	InChI=1S/C22H32N2O5/c1-6-23(7-2)22(26)17-13-24-9-8-15-10-20(27-4)21(28-5)11-16(15)18(24)12-19(17)29-14(3)25/h10-11,17-19H,6-9,12-13H2,1-5H3
204105	706(TTD)	InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m0/s1
656587	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16-,17-,18+,19?,20?,22?;/m1./s1
25074469	2798(KEGG)	InChI=1S/C64H82N18O13.C23H16O6/c1-34(2)23-46(56(88)75-45(13-7-21-69-64(66)67)63(95)82-22-8-14-52(82)62(94)72-31-53(65)85)76-58(90)48(25-36-28-70-42-11-5-3-9-40(36)42)78-57(89)47(24-35-15-17-39(84)18-16-35)77-61(93)51(32-83)81-59(91)49(26-37-29-71-43-12-6-4-10-41(37)43)79-60(92)50(27-38-30-68-33-73-38)80-55(87)44-19-20-54(86)74-44;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h3-6,9-12,15-18,28-30,33-34,44-52,70-71,83-84H,7-8,13-14,19-27,31-32H2,1-2H3,(H2,65,85)(H,68,73)(H,72,94)(H,74,86)(H,75,88)(H,76,90)(H,77,93)(H,78,89)(H,79,92)(H,80,87)(H,81,91)(H4,66,67,69);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t44-,45-,46-,47-,48+,49-,50-,51-,52-;/m0./s1
446277	760(DrugBank)	InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1
46936436	4830(DrugBank)	InChI=1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9+,12+/m0/s1
55483	1816(KEGG)|1813(KEGG)|154(KEGG)|1812(KEGG)|1815(KEGG)|1814(KEGG)	InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2
45273683	9261(DrugBank)|1017(DrugBank)	InChI=1S/C13H15N3O2S/c1-18-8-2-3-10-9(4-8)11-12(19-10)13(17)16-7(5-14)6-15-11/h2-4,7,15H,5-6,14H2,1H3,(H,16,17)/t7-/m1/s1
6440180	6531(DrugBank)	InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+/t14-,15+,16+,17-/m0/s1
24098	3269(KEGG)	InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10)
247839	2908(DrugBank,KEGG,TTD)	InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1
44176380	4552(DrugBank)|4594(DrugBank)|4524(DrugBank)|4548(DrugBank)|25974(DrugBank)|166785(DrugBank)	InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+2/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
9543424	2936(DrugBank)	InChI=1S/C6H10OS2/c1-2-5-9(7)6-3-4-8/h2-4,8H,1,5-6H2/b4-3+/t9-/m1/s1
445629	2212(TTD)	InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,13H,1H2,2-4H3/b7-6+/t11-/m1/s1
6247	5743(KEGG)|5742(KEGG)	InChI=1S/2C9H8O4.Ca/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;/h2*2-5H,1H3,(H,11,12);/q;;+2/p-2
2740174	23173(DrugBank)	InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)
11705034	3356(KEGG)|1813(KEGG)	InChI=1S/C21H30FN3O2.2ClH/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;;/h6-9H,1-5,10-16H2,(H2,23,27);2*1H
10341154	6300(TTD)	InChI=1S/C19H12F4N4O2/c20-9-4-5-10(14(23)8-9)16-11(18(24)28)6-7-15(26-16)27(19(25)29)17-12(21)2-1-3-13(17)22/h1-8H,(H2,24,28)(H2,25,29)
4614	5743(DrugBank,KEGG)|5742(DrugBank,KEGG)	InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
16760281	208(TTD)|207(TTD)|10000(TTD)	InChI=1S/C30H58O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-21-23(37-2)22-39-30(36)40-29-26(33)24(20-31)25(32)27(34)28(29)35/h23-29,31-35H,3-22H2,1-2H3/t23-,24?,25?,26?,27?,28?,29?/m1/s1
448605	5328(DrugBank)	InChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
6433109	706(TTD)	InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
23647311	1803(DrugBank)	InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
6540268	2159(DrugBank)	InChI=1S/C25H29ClN4O2/c1-17(2)29-13-11-21(12-14-29)28-25(32)23-15-18-5-3-4-6-22(18)30(23)16-24(31)27-20-9-7-19(26)8-10-20/h3-10,15,17,21H,11-14,16H2,1-2H3,(H,27,31)(H,28,32)
122077	886(DrugBank,TTD)	InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
1543	1723(DrugBank)	InChI=1S/C23H16FNO2/c1-14-21(23(26)27)19-13-18(24)11-12-20(19)25-22(14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,26,27)
154274	2100(KEGG)|2099(KEGG)	InChI=1S/2C18H24O2.H2O/c2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;/h2*3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1H2/t2*14-,15-,16+,17+,18+;/m11./s1
80069	2904(KEGG)|2905(KEGG)|2903(KEGG)|2902(KEGG)|2906(KEGG)	InChI=1S/C15H21NO2.ClH/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12;/h4-6,11,17H,3,7-10H2,1-2H3;1H
25167777	5294(TTD)|2475(TTD)	InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
11243536	89832(TTD)|1139(TTD)	InChI=1S/C14H17ClN2O.ClH/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7-5-10(13)6-8-17;/h1-4,10,13H,5-9H2,(H,16,18);1H/t13-;/m0./s1
46936610	5837(DrugBank)	InChI=1S/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5-,6+,7-,8-/m0/s1
24178121	79784(DrugBank)	InChI=1S/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1
9547884	1017(DrugBank)	InChI=1S/C10H11N5OS/c1-6-9(17-7(2)14-6)8-3-4-11-10(15-8)12-5-13-16/h3-5,16H,1-2H3,(H,11,12,13,15)
44120114	2932(DrugBank)|5292(DrugBank)|3702(DrugBank)|9261(DrugBank)|1445(DrugBank)|1017(DrugBank)|5294(DrugBank)|5588(DrugBank)|6850(DrugBank)|5170(DrugBank)|3932(DrugBank)|7535(DrugBank)	InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20+,26-,28-/m1/s1
5462340	5972(DrugBank)	InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28-,29+,30-/m0/s1
5327153	5770(DrugBank)	InChI=1S/C19H21N3O6S/c1-20-18(23)17-10-14-7-8-16(21-29(25,26)27)9-15(14)11-22(17)19(24)28-12-13-5-3-2-4-6-13/h2-9,17,21H,10-12H2,1H3,(H,20,23)(H,25,26,27)/t17-/m0/s1
6917951	5739(KEGG)	InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15?,17-,19+,20+,21-,23-/m0/s1
6324659	5972(TTD)	InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29+,30-/m1/s1
5702161	154(KEGG)	InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H
14357	3040(DrugBank)|3039(DrugBank)|3043(DrugBank)	InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)
6918003	9177(KEGG)|285242(KEGG)|170572(KEGG)|200909(KEGG)|3359(KEGG)	InChI=1S/C18H24N4O.ClH/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17;/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23);1H/t12?,13-,14+;
23649597	2224(KEGG)	InChI=1S/C5H10N2O7P2.2Na.4H2O/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7;;;;;;/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14);;;4*1H2/q;2*+1;;;;/p-2
446094	7083(DrugBank)	InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m1/s1
66068	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C13H21N3O.ClH/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17);1H
5920	7068(DrugBank)|7067(DrugBank,TTD)	InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
656804	2908(KEGG)	InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1
175805	6336(KEGG)|6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
5994	5241(DrugBank,KEGG)|1586(DrugBank,TTD)|4986(DrugBank)|2099(DrugBank)|4306(DrugBank)	InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
157918	3356(TTD)|6532(TTD)	InChI=1S/C14H18FNO2.ClH/c15-13-4-5-14(12-3-1-2-11(12)13)18-9-10-8-16-6-7-17-10;/h4-5,10,16H,1-3,6-9H2;1H/t10-;/m0./s1
11776755	5837(DrugBank)	InChI=1S/C8H12N2O7/c11-1-2-3(12)4(13)5(14)8(17-2)6(15)9-7(16)10-8/h2-5,11-14H,1H2,(H2,9,10,15,16)/t2-,3-,4+,5-,8-/m1/s1
4413	7124(TTD)	InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24)
9912519	760(DrugBank)	InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1
1548953	2100(KEGG)|2099(KEGG)	InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
114869	151(KEGG)|152(KEGG)|150(KEGG)	InChI=1S/C9H8ClN5S.ClH/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9;/h1-2H,3-4H2,(H2,11,12,13);1H
151243	670(DrugBank)|4852(DrugBank)	InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1
46936188	6714(DrugBank)	InChI=1S/C31H34N3O8P/c1-21(36)32-28(18-23-12-15-29(26(17-23)20-35)42-43(39,40)41)30(37)33-27-9-5-6-16-34(31(27)38)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,27-28H,5-6,9,16,18-19H2,1H3,(H,32,36)(H,33,37)(H2,39,40,41)/t27-,28+/m1/s1
6917950	5739(DrugBank)	
219078	11280(TTD)	InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1
25210493	5315(DrugBank)	InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2
12057	7376(DrugBank)	InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5H,(H,7,8)
4095	4985(DrugBank)|57053(DrugBank)|116443(DrugBank)|4988(DrugBank,KEGG)|2904(KEGG)|2905(KEGG)|2903(KEGG)|2902(KEGG)|3359(DrugBank)|2906(KEGG)	InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
46883775	6300(TTD)	InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29)
636398	2908(KEGG)	InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1
4329331	213(TTD)	InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1
46937157	5837(DrugBank)	InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1
46936929	5644(DrugBank)	InChI=1S/C26H28N4O5S/c27-24(28)20-9-5-6-17(14-20)15-22(25(31)30-13-4-3-10-23(30)26(32)33)29-36(34,35)21-12-11-18-7-1-2-8-19(18)16-21/h1-2,5-9,11-12,14,16,22-23,29H,3-4,10,13,15H2,(H3,27,28)(H,32,33)/t22-,23-/m1/s1
6852206	5599(DrugBank)|9479(DrugBank)	InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)
17753867	1357(DrugBank)	InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
3342	5743(DrugBank,KEGG)|5742(DrugBank,KEGG)	InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)
15895902	5743(KEGG)	InChI=1S/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22);/q;+1/p-1
16131447	2690(TTD)	InChI=1S/C78H125N23O23S2/c1-9-41(8)62(101-68(115)47(18-14-28-86-78(83)84)91-63(110)45(79)29-38(2)3)75(122)100-61(40(6)7)74(121)94-49(23-25-56(80)105)67(114)98-55(37-126)72(119)92-46(17-13-27-85-77(81)82)66(113)96-53(35-103)71(118)99-60(39(4)5)73(120)93-48(24-26-59(108)109)64(111)87-33-58(107)90-52(34-102)70(117)97-54(36-125)65(112)88-32-57(106)89-50(30-42-15-11-10-12-16-42)69(116)95-51(76(123)124)31-43-19-21-44(104)22-20-43/h10-12,15-16,19-22,38-41,45-55,60-62,102-104,125-126H,9,13-14,17-18,23-37,79H2,1-8H3,(H2,80,105)(H,87,111)(H,88,112)(H,89,106)(H,90,107)(H,91,110)(H,92,119)(H,93,120)(H,94,121)(H,95,116)(H,96,113)(H,97,117)(H,98,114)(H,99,118)(H,100,122)(H,101,115)(H,108,109)(H,123,124)(H4,81,82,85)(H4,83,84,86)/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60-,61-,62-/m0/s1
5281672	5294(DrugBank)	InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
4850	151(KEGG)|1813(KEGG)|152(KEGG)|1814(KEGG)|150(KEGG)	InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2
56603679	2862(TTD)	InChI=1S/C43H73NO13/c1-22(2)44(12)30-19-24(4)53-40(33(30)46)57-37-26(6)34(55-31-21-42(10,52-13)36(48)28(8)54-31)27(7)39(49)56-38(29-17-15-14-16-18-29)43(11,51)35(47)25(5)32(45)23(3)20-41(37,9)50/h14-18,22-28,30-38,40,45-48,50-51H,19-21H2,1-13H3/t23-,24?,25+,26+,27-,28?,30?,31?,32+,33?,34+,35-,36?,37-,38-,40?,41-,42?,43+/m1/s1
54385	23620(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23?,25?,26-/m1/s1
46936454	2058(DrugBank)	InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9-,13-/m1/s1
24779724	4233(DrugBank,TTD)	InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
20054915	2908(KEGG)	InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,22+,25-,26-,27+,28+/m1/s1
23724835	6531(KEGG)|3757(KEGG)|6336(KEGG)|6323(KEGG)|6331(KEGG)|6329(KEGG)|6530(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)|6532(KEGG)	InChI=1S/C17H21NO4.ClH/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11;/h3-7,12-15H,8-10H2,1-2H3;1H/t12-,13+,14?,15+;/m0./s1
148123	10382(KEGG)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(KEGG)	InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1
446994	635(DrugBank)	InChI=1S/C9H17NO4S/c10-7(9(13)14)4-6-15-5-2-1-3-8(11)12/h7H,1-6,10H2,(H,11,12)(H,13,14)/t7-/m0/s1
985	6010(DrugBank)|23541(DrugBank)|3906(DrugBank)|5047(DrugBank)|1558(DrugBank)|27095(DrugBank)|5375(DrugBank)|5538(DrugBank)|3174(DrugBank)	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
10577	2100(KEGG)|2099(KEGG)	InChI=1S/C26H32O9/c1-26-11-10-17-16-5-3-15(27)12-14(16)2-4-18(17)19(26)13-20(34-23(32)8-6-21(28)29)25(26)35-24(33)9-7-22(30)31/h3,5,12,17-20,25,27H,2,4,6-11,13H2,1H3,(H,28,29)(H,30,31)/t17-,18-,19+,20-,25+,26+/m1/s1
9803828	5734(TTD)	InChI=1S/C24H34O6S/c1-29-16-18-6-3-5-17(13-18)14-19(25)8-9-20-21(23(27)15-22(20)26)10-12-31-11-4-7-24(28)30-2/h3,5-6,8-9,13,19-22,25-26H,4,7,10-12,14-16H2,1-2H3/b9-8+/t19-,20-,21-,22-/m1/s1
6914614	5566(DrugBank)|5569(DrugBank)	InChI=1S/C24H21N5O/c25-18(11-17-12-28-22-4-2-1-3-19(17)22)15-30-24-14-27-13-23-20(24)5-6-21(29-23)16-7-9-26-10-8-16/h1-10,12-14,18,28H,11,15,25H2/t18-/m0/s1
3151	1813(DrugBank,KEGG)|1814(DrugBank)	InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
656846	3156(KEGG)	InChI=1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1
46936798	410(DrugBank)	InChI=1S/C3H8NO7P/c4-1(2(5)6)3(7)11-12(8,9)10/h1,3,7H,4H2,(H,5,6)(H2,8,9,10)/t1-,3-/m1/s1
1003	51181(DrugBank)	InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1
6055	6531(KEGG)|6530(KEGG)|6532(KEGG)	InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)
71329	3757(DrugBank,KEGG,TTD)|3768(DrugBank)|3776(DrugBank)	InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3
445770	760(DrugBank)	InChI=1S/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)
5459373	5292(DrugBank)	InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)
24875320	2045(DrugBank)	InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)
1800	5644(DrugBank)	InChI=1S/C8H8N4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-4H,(H3,9,10)(H,11,12)/p+1
9888590	5347(TTD)	InChI=1S/C22H20N2O5S/c1-17(25)24(30(27,28)21-11-9-20(29-2)10-12-21)22-6-4-3-5-19(22)8-7-18-13-15-23(26)16-14-18/h3-16H,1-2H3/b8-7+
447405	1841(DrugBank)	InChI=1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
46936803	1841(DrugBank)	InChI=1S/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/p-5/t9-,10+,11-,12-,14-,15+,19+/m0/s1
176167	208(TTD)|2932(TTD)|207(TTD)|5579(TTD)|10000(TTD)	InChI=1S/C32H29N5O2/c1-35-19-25(23-9-2-4-11-27(23)35)29-30(32(39)34-31(29)38)26-20-37(28-12-5-3-10-24(26)28)22-13-16-36(17-14-22)18-21-8-6-7-15-33-21/h2-12,15,19-20,22H,13-14,16-18H2,1H3,(H,34,38,39)
8150	7184(DrugBank)	InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
9936948	6869(TTD)	InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20+/m1/s1
448953	2147(DrugBank)	InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1
6509979	5533(KEGG)|5532(KEGG)|5534(KEGG)|11261(KEGG)|63928(KEGG)|5530(KEGG)|5535(KEGG)	InChI=1S/C43H68ClNO11/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)45-16-12-11-13-32(45)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-31(44)35(22-29)52-7/h18,20,25,27-33,35-39,46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32-,33-,35+,36-,37-,38+,39+,43+/m0/s1
6918554	154(KEGG,TTD)	InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/t22-/m0/s1
6102761	5164(DrugBank)	InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1
5311037	135(TTD)	InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+
4380	4128(DrugBank,TTD)	InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3
8288	43(KEGG)	InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H
25011730	2050(DrugBank)	InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)
68549	134(KEGG)	InChI=1S/C20H27N5O3.ClH/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2;/h5-9,26H,4,10-14H2,1-3H3;1H
3547	6093(DrugBank,KEGG)|9475(DrugBank,KEGG)|5566(DrugBank)|5569(DrugBank)	InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
5289333	5646(DrugBank)	InChI=1S/C2H5BO3/c4-3-5-1-2-6-3/h4H,1-2H2
656936	2100(DrugBank)	InChI=1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H
5327013	4860(DrugBank)	InChI=1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1
1433	4846(DrugBank)|4843(DrugBank)|4842(DrugBank)	InChI=1S/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)
447478	5644(DrugBank)	InChI=1S/C20H21N3O2/c21-20(22)12-8-9-16-13(10-12)11-17(23-16)15-6-3-7-18(19(15)24)25-14-4-1-2-5-14/h3,6-11,14,23-24H,1-2,4-5H2,(H3,21,22)
65324	153(KEGG)	InChI=1S/C18H23NO3.ClH/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15;/h4-9,12-13,19-22H,2-3,10-11H2,1H3;1H
70386	4351(TTD)	InChI=1S/C10H14Br2N2O2S/c11-5-7-14(8-6-12)9-1-3-10(4-2-9)17(13,15)16/h1-4H,5-8H2,(H2,13,15,16)
445032	3739(DrugBank)	InChI=1S/C6H15N5O/c7-4(5(8)12)2-1-3-11-6(9)10/h4H,1-3,7H2,(H2,8,12)(H4,9,10,11)/p+1/t4-/m0/s1
74989	1723(DrugBank,TTD)	InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2
2374	487(DrugBank)	InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
9400	2908(KEGG)	InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
154104	3360(TTD)	InChI=1S/C15H17N3O2S/c19-13-10(7-16-11-3-6-21-14(11)13)15(20)17-12-8-18-4-1-9(12)2-5-18/h3,6-7,9,12H,1-2,4-5,8H2,(H,16,19)(H,17,20)/t12-/m0/s1
16131215	2798(KEGG)	InChI=1S/C72H95ClN14O14/c1-41(2)32-54(64(93)80-53(17-10-11-30-77-42(3)4)72(101)87-31-13-18-60(87)69(98)78-43(5)63(75)92)81-68(97)58(38-62(74)91)84-70(99)61(37-46-22-27-52(90)28-23-46)86(7)71(100)59(40-88)85-67(96)57(36-48-14-12-29-76-39-48)83-66(95)56(34-45-20-25-51(73)26-21-45)82-65(94)55(79-44(6)89)35-47-19-24-49-15-8-9-16-50(49)33-47/h8-9,12,14-16,19-29,33,39,41-43,53-61,77,88,90H,10-11,13,17-18,30-32,34-38,40H2,1-7H3,(H2,74,91)(H2,75,92)(H,78,98)(H,79,89)(H,80,93)(H,81,97)(H,82,94)(H,83,95)(H,84,99)(H,85,96)/t43-,53+,54+,55-,56-,57-,58-,59+,60+,61+/m1/s1
450268	8942(DrugBank)	InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
24768547	1803(DrugBank)	InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1
11282283	4233(TTD)|3815(TTD)	InChI=1S/C23H21N5O3S/c32-23(24-12-15-5-6-18-19(11-15)30-14-29-18)28-9-7-27(8-10-28)22-21-20(25-13-26-22)16-3-1-2-4-17(16)31-21/h1-6,11,13H,7-10,12,14H2,(H,24,32)
52919	1813(KEGG)	InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3
16139605	9340(KEGG,TTD)	InChI=1S/C164H252N44O55S/c1-21-77(11)126(156(255)187-95(44-46-114(167)214)141(240)206-130(83(17)211)160(259)186-93(42-33-34-49-165)140(239)202-129(80(14)24-4)159(258)208-131(84(18)212)161(260)200-111(163(262)263)66-125(230)231)203-151(250)100(54-76(9)10)189-145(244)103(57-88-67-175-92-41-32-31-40-90(88)92)192-147(246)105(60-116(169)216)199-157(256)127(78(12)22-2)204-152(251)102(56-87-38-29-26-30-39-87)190-149(248)109(64-123(226)227)195-137(236)94(43-35-50-174-164(171)172)183-134(233)82(16)179-133(232)81(15)180-142(241)98(52-74(5)6)188-146(245)104(59-115(168)215)194-150(249)110(65-124(228)229)196-143(242)99(53-75(7)8)198-158(257)128(79(13)23-3)205-162(261)132(85(19)213)207-153(252)106(61-117(170)217)193-139(238)97(48-51-264-20)185-138(237)96(45-47-120(220)221)184-148(247)108(63-122(224)225)197-155(254)113(72-210)201-144(243)101(55-86-36-27-25-28-37-86)191-154(253)112(71-209)182-119(219)70-177-136(235)107(62-121(222)223)181-118(218)69-176-135(234)91(166)58-89-68-173-73-178-89/h25-32,36-41,67-68,73-85,91,93-113,126-132,175,209-213H,21-24,33-35,42-66,69-72,165-166H2,1-20H3,(H2,167,214)(H2,168,215)(H2,169,216)(H2,170,217)(H,173,178)(H,176,234)(H,177,235)(H,179,232)(H,180,241)(H,181,218)(H,182,219)(H,183,233)(H,184,247)(H,185,237)(H,186,259)(H,187,255)(H,188,245)(H,189,244)(H,190,248)(H,191,253)(H,192,246)(H,193,238)(H,194,249)(H,195,236)(H,196,242)(H,197,254)(H,198,257)(H,199,256)(H,200,260)(H,201,243)(H,202,239)(H,203,250)(H,204,251)(H,205,261)(H,206,240)(H,207,252)(H,208,258)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,262,263)(H4,171,172,174)/t77-,78-,79-,80-,81-,82-,83+,84+,85+,91-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-/m0/s1
444764	5770(DrugBank)	InChI=1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)
448889	142(DrugBank)	InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
236702	2908(KEGG)	InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1
70047	6869(TTD)	InChI=1S/C13H8N2O3/c16-15(17)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)18-13/h1-8H
3033050	4988(KEGG)|4986(KEGG)	InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26+,27-,28+,29-;/m1./s1
2817424	231(DrugBank)	InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)
4878	1401(TTD)	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
9800194	1268(TTD)	InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1
71420	4988(KEGG)	InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;/h3-16,34H,17-22H2,1-2H3;1H
25023881	9453(DrugBank)	InChI=1S/C17H34O6P2/c1-3-5-7-9-11-13-15-17(24(18,19)20,25(21,22)23)16-14-12-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3,(H2,18,19,20)(H2,21,22,23)/b13-11+,14-12+
446237	760(DrugBank)	InChI=1S/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
4474224	5327(DrugBank)	InChI=1S/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)
47812	1813(KEGG)|1812(KEGG)	InChI=1S/C19H26N2S.CH4O3S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t13-,16-,18-;/m1./s1
564	5327(DrugBank)|5340(DrugBank,KEGG,TTD)	InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
5839	6558(TTD)|4306(DrugBank)	InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
443950	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C13H17N3.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)16-13-14-8-9-15-13;/h3,5,7H,1-2,4,6,8-9H2,(H2,14,15,16);1H
4488	54600(DrugBank)|1179(KEGG)|5321(DrugBank)|1187(DrugBank)|5743(DrugBank,KEGG,TTD)|9635(KEGG)|5742(DrugBank)|5319(DrugBank)|22802(KEGG)	InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)
449241	83903(DrugBank)|5566(DrugBank)|5569(DrugBank)	InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
17753786	7068(DrugBank)	InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2/t23-/m1/s1
46936206	3276(DrugBank)|51611(DrugBank)|118881(DrugBank)|27232(DrugBank)|5409(DrugBank)|10196(DrugBank)|1787(DrugBank)|5110(DrugBank)|80854(DrugBank)|3176(DrugBank)|2593(DrugBank)	InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7-,9-,10+,13+/m0/s1
11840917	1803(DrugBank)	InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1
46936683	790(DrugBank)	InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m1/s1
448295	28(DrugBank)	InChI=1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1
6420138	3791(TTD)|9212(TTD)|6790(TTD)	InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
15295578	9261(DrugBank)	InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1
53461739	8647(TTD)	InChI=1S/C20H24N2O2.C12H12N2O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)
6434572	5732(TTD)	InChI=1S/C21H36O5.C4H11NO3/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25;5-4(1-6,2-7)3-8/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25);6-8H,1-3,5H2/b7-5+,14-12-;/t16-,17?,18+,19-,21-;/m0./s1
64645	1146(KEGG)|1140(KEGG)|1145(KEGG)|1135(TTD)|1144(KEGG)|1134(KEGG)	InChI=1S/C37H40N2O6.2ClH/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33;;/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41);2*1H/t28-,29+;;/m0../s1
65302	10468(DrugBank)	InChI=1S/C6H12O24S6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)
4642	1131(DrugBank,KEGG)|1128(DrugBank)|1129(DrugBank)	InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3
441308	153(KEGG)	InChI=1S/2C15H25NO3.C4H6O6/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-1(3(7)8)2(6)4(9)10/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
3003157	2898(DrugBank)|2556(DrugBank)|2559(DrugBank)|89832(DrugBank)|1137(DrugBank)|2555(DrugBank)|2557(DrugBank)|1139(DrugBank)|2554(DrugBank)|2891(DrugBank)|2558(DrugBank)	InChI=1S/C16H11F3N2O3S/c17-16(18,19)11-4-2-1-3-9(11)12-6-5-8(24-12)7-10-13(22)20-15(25)21-14(10)23/h1-6,10H,7H2,(H2,20,21,22,23,25)
12127	316(TTD)	InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
46936559	58(DrugBank)	InChI=1S/C46H66N4O13/c1-27(16-17-38(55)30(4)44(62-32(6)52)28(2)18-19-50(7)26-51)40(58-9)22-41-31(5)39(57-8)14-11-15-42-47-36(24-59-42)45-49-37(25-61-45)46-48-35(23-60-46)29(3)20-33(53)12-10-13-34(54)21-43(56)63-41/h11,15,18-19,23-25,27-31,34,39-41,44,51,54H,10,12-14,16-17,20-22,26H2,1-9H3/b15-11+,19-18+/t27-,28-,29+,30+,31+,34-,39-,40-,41-,44+/m1/s1
2823014	6285(DrugBank)	InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
5090	2006(DrugBank)|5743(DrugBank,KEGG,TTD)	InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
23629654	2147(DrugBank)|5644(DrugBank)	InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1
23663996	10800(KEGG)	InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1
5288251	3558(DrugBank)	InChI=1S/C30H37Cl2N7O6/c1-16(2)12-21(36-30(33)34)28(41)35-14-25(40)39-10-8-17(9-11-39)22-13-20(37-38(22)3)19-5-7-23(27(32)26(19)31)44-15-18-4-6-24(45-18)29(42)43/h4-7,13,16-17,21H,8-12,14-15H2,1-3H3,(H,35,41)(H,42,43)(H4,33,34,36)/t21-/m1/s1
46937088	2099(DrugBank)|10499(DrugBank)	InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4+/t16-,17+,19+,21+,22+/m1/s1
11667893	3791(TTD)|3815(TTD)	InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)
5287492	2147(DrugBank)	InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1
24803482	11255(TTD)|3269(TTD)	InChI=1S/C39H49ClN4O2/c40-33-19-15-32(16-20-33)29-38-36-13-3-4-14-37(36)39(45)44(41-38)30-34-12-9-27-43(34)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-42-23-6-1-2-7-24-42/h3-4,13-22,34H,1-2,5-12,23-30H2/t34-/m0/s1
445952	1017(DrugBank)	InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1
16130957	2798(KEGG)	InChI=1S/C80H113ClN18O13/c1-9-84-79(85-10-2)88-38-17-15-24-60(70(104)94-62(41-49(5)6)71(105)93-61(25-16-18-39-89-80(86-11-3)87-12-4)78(112)99-40-20-26-68(99)77(111)90-50(7)69(82)103)92-73(107)64(44-53-30-35-59(102)36-31-53)97-76(110)67(48-100)98-75(109)66(46-55-21-19-37-83-47-55)96-74(108)65(43-52-28-33-58(81)34-29-52)95-72(106)63(91-51(8)101)45-54-27-32-56-22-13-14-23-57(56)42-54/h13-14,19,21-23,27-37,42,47,49-50,60-68,100,102H,9-12,15-18,20,24-26,38-41,43-46,48H2,1-8H3,(H2,82,103)(H,90,111)(H,91,101)(H,92,107)(H,93,105)(H,94,104)(H,95,106)(H,96,108)(H,97,110)(H,98,109)(H2,84,85,88)(H2,86,87,89)/t50-,60-,61+,62+,63-,64+,65-,66-,67+,68+/m1/s1
24883488	836(DrugBank)	InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
56237	240(TTD)	InChI=1S/C16H15ClO6/c1-8(18)22-13-11-6-5-10(17)7-12(11)14(23-9(2)19)16(21-4)15(13)20-3/h5-7H,1-4H3
448573	840(DrugBank)	InChI=1S/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)
177236	1909(DrugBank)	InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
6918493	1909(KEGG)	InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
5745207	774(TTD)	InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1
5281034	367(KEGG)	InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1
9849808	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C26H37NO3.C4H4O4/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;5-3(6)1-2-4(7)8/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-;/m1./s1
6604229	760(DrugBank)	InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
4634	1131(DrugBank,KEGG,TTD)|1128(DrugBank,KEGG)|1129(DrugBank,KEGG)	InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3
46936444	10988(DrugBank)	InChI=1S/C26H36O7/c1-18(2)14-15-20-26(4,33-20)24-23(31-5)19(16-17-25(24,3)30)32-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-14,19-20,23-24,30H,15-17H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t19-,20+,23+,24?,25-,26-/m0/s1
5288988	1513(DrugBank)	InChI=1S/C19H26N4O3/c1-14(2)10-17(18(24)21-16-8-9-23(11-16)13-20)22-19(25)26-12-15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m1/s1
11980055	2798(KEGG)	InChI=1S/C59H84N18O14.C2H4O2/c1-31(2)22-40(49(82)68-39(12-8-20-64-57(60)61)56(89)77-21-9-13-46(77)55(88)75-76-58(62)90)69-54(87)45(29-91-59(3,4)5)74-50(83)41(23-32-14-16-35(79)17-15-32)70-53(86)44(28-78)73-51(84)42(24-33-26-65-37-11-7-6-10-36(33)37)71-52(85)43(25-34-27-63-30-66-34)72-48(81)38-18-19-47(80)67-38;1-2(3)4/h6-7,10-11,14-17,26-27,30-31,38-46,65,78-79H,8-9,12-13,18-25,28-29H2,1-5H3,(H,63,66)(H,67,80)(H,68,82)(H,69,87)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,88)(H4,60,61,64)(H3,62,76,90);1H3,(H,3,4)
644073	4988(KEGG)|4986(KEGG)	InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1
11493841	6850(DrugBank)	InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
3657	6241(KEGG)|6240(DrugBank)	InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)
4497	785(DrugBank)|775(DrugBank,KEGG)|779(DrugBank,KEGG)|783(DrugBank)|776(DrugBank,KEGG)|778(DrugBank,KEGG)|784(DrugBank)|4306(DrugBank)|782(DrugBank)|196(DrugBank)	InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3
9554198	1813(DrugBank)	InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11?,12-,13-,16?/m1/s1
46936685	125(DrugBank)|1646(DrugBank)|231(DrugBank)|4199(DrugBank)|3417(DrugBank)|5447(DrugBank)|10327(DrugBank)|23530(DrugBank)|3156(DrugBank)|4522(DrugBank)|7923(DrugBank)|1429(DrugBank)|4190(DrugBank)|3292(DrugBank)|1645(DrugBank)|22949(DrugBank)|1666(DrugBank)|79154(DrugBank)|51181(DrugBank)|2539(DrugBank)|645(DrugBank)|4842(DrugBank)|6697(DrugBank)|3290(DrugBank)|2232(DrugBank)|57016(DrugBank)|8644(DrugBank)|1719(DrugBank)	InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
6335949	28960(DrugBank)	InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12+,13+,18+,19+/m0/s1
3037032	79581(DrugBank)|2560(DrugBank)	InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1
46936509	32(DrugBank)	InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19+,20+,22-,23-,24+,25+,26-,27-,29-/m0/s1
3198	1595(TTD)	InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
10072851	4318(DrugBank)	InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
5834	2908(KEGG)	InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
46937165	2147(DrugBank)	InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1
441346	9177(KEGG)|285242(KEGG)|170572(KEGG)|200909(KEGG)|3359(KEGG)	InChI=1S/C19H20N2O3.CH4O3S/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17;1-5(2,3)4/h1-4,9,11-14,20H,5-8,10H2;1H3,(H,2,3,4)
2159	3356(DrugBank)|1813(DrugBank,TTD)|3363(DrugBank)|1814(DrugBank)	InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
3059	5743(DrugBank,KEGG,TTD)|5742(DrugBank,KEGG)	InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
16197725	3383(TTD)	InChI=1S/C192H244N75O98P19S19/c1-76-40-256(190(286)245-169(76)270)136-30-89(357-376(299,395)314-50-106-84(25-131(334-106)251-15-7-122(196)230-185(251)281)351-370(293,389)312-49-105-87(28-134(333-105)254-18-10-125(199)233-188(254)284)355-374(297,393)323-59-115-97(38-145(343-115)266-74-225-154-167(266)238-180(208)243-175(154)276)364-381(304,400)319-55-111-90(31-137(339-111)257-41-77(2)170(271)246-191(257)287)356-375(298,394)313-46-102-81(22-128(330-102)248-12-4-119(193)227-182(248)278)348-366(289,385)308-44-100-79(269)20-127(328-100)259-67-218-147-156(201)210-63-214-160(147)259)110(338-136)54-318-380(303,399)359-92-33-139(260-68-219-148-157(202)211-64-215-161(148)260)340-112(92)56-320-373(296,392)354-88-29-135(255-19-11-126(200)234-189(255)285)336-108(88)52-316-379(302,398)363-96-37-144(265-73-224-153-166(265)237-179(207)242-174(153)275)346-118(96)62-326-384(307,403)365-98-39-146(267-75-226-155-168(267)239-181(209)244-176(155)277)344-116(98)60-324-377(300,396)358-91-32-138(258-42-78(3)171(272)247-192(258)288)337-109(91)53-317-371(294,390)352-85-26-132(252-16-8-123(197)231-186(252)282)335-107(85)51-315-378(301,397)362-95-36-143(264-72-223-152-165(264)236-178(206)241-173(152)274)345-117(95)61-325-383(306,402)361-94-35-141(262-70-221-150-159(204)213-66-217-163(150)262)342-114(94)58-322-382(305,401)360-93-34-140(261-69-220-149-158(203)212-65-216-162(149)261)341-113(93)57-321-372(295,391)353-86-27-133(253-17-9-124(198)232-187(253)283)332-104(86)48-311-369(292,388)350-83-24-130(250-14-6-121(195)229-184(250)280)331-103(83)47-310-368(291,387)349-82-23-129(249-13-5-120(194)228-183(249)279)329-101(82)45-309-367(290,386)347-80-21-142(327-99(80)43-268)263-71-222-151-164(263)235-177(205)240-172(151)273/h4-19,40-42,63-75,79-118,127-146,268-269H,20-39,43-62H2,1-3H3,(H,289,385)(H,290,386)(H,291,387)(H,292,388)(H,293,389)(H,294,390)(H,295,391)(H,296,392)(H,297,393)(H,298,394)(H,299,395)(H,300,396)(H,301,397)(H,302,398)(H,303,399)(H,304,400)(H,305,401)(H,306,402)(H,307,403)(H2,193,227,278)(H2,194,228,279)(H2,195,229,280)(H2,196,230,281)(H2,197,231,282)(H2,198,232,283)(H2,199,233,284)(H2,200,234,285)(H2,201,210,214)(H2,202,211,215)(H2,203,212,216)(H2,204,213,217)(H,245,270,286)(H,246,271,287)(H,247,272,288)(H3,205,235,240,273)(H3,206,236,241,274)(H3,207,237,242,275)(H3,208,238,243,276)(H3,209,239,244,277)/p-19/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,366?,367?,368?,369?,370?,371?,372?,373?,374?,375?,376?,377?,378?,379?,380?,381?,382?,383?,384?/m0/s1
46174106	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C11H16N2O2.BH3O3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;2-4H/t8-,10-;/m0./s1
46936939	5644(DrugBank)	InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-/t24-,26+,27+,28-,29-/m0/s1
4538	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C8H11NO2/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4,8,10-11H,5,9H2
10176161	4942(DrugBank)	InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m1/s1
5478860	471(DrugBank)	InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,19H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-16+
9046	2099(DrugBank,TTD)	InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
4062	6336(DrugBank)	InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)
445455	5916(DrugBank)	InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m1/s1
4469805	1728(DrugBank)	InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3
446382	1357(DrugBank)	InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1
156414	1956(DrugBank)	InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
705712	4321(DrugBank)	InChI=1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
10074640	3815(KEGG)	InChI=1S/C28H30N6OS/c1-20-5-10-24(16-25(20)31-28-32-26(19-36-28)23-4-3-11-29-17-23)30-27(35)22-8-6-21(7-9-22)18-34-14-12-33(2)13-15-34/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,30,35)(H,31,32)
447195	2891(DrugBank)	InChI=1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
444108	2782(DrugBank)|2792(DrugBank)|5875(DrugBank)|3845(DrugBank)|2339(DrugBank)|5132(DrugBank)|100529261(DrugBank)|1121(DrugBank)|5876(DrugBank)|2342(DrugBank)	InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+
46861549	3065(TTD)|3717(TTD)	InChI=1S/C22H23N3O4/c1-25(2)13-15-3-5-19-12-16(4-6-18(19)11-15)14-29-22(27)23-20-9-7-17(8-10-20)21(26)24-28/h3-12,28H,13-14H2,1-2H3,(H,23,27)(H,24,26)
46930994	1956(TTD)|2064(TTD)	InChI=1S/C27H27FN8O3.ClH/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18;/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33);1H/t22-;/m0./s1
24776050	6790(TTD)	InChI=1S/C21H25N7.C4H6O6/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17;5-1(3(7)8)2(6)4(9)10/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)/b9-8+;/t;1-,2-/m.1/s1
148211	3359(DrugBank,TTD)	InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1
5494413	823(DrugBank)	InChI=1S/C30H43N3O6/c1-19(2)15-26(28(36)31-25(21(5)34)17-22-11-13-24(35)14-12-22)32-29(37)27(16-20(3)4)33-30(38)39-18-23-9-7-6-8-10-23/h6-14,19-20,25-27,29,32,35,37H,15-18H2,1-5H3,(H,31,36)(H,33,38)/t25-,26-,27-,29+/m0/s1
6436135	10800(DrugBank,TTD)	InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+
6603746	5141(DrugBank)|5144(DrugBank)	InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1
447339	100(DrugBank)	InChI=1S/C16H15N7S2/c17-14(18)23-16-22-12(8-24-16)13-6-5-9(25-13)7-19-15-20-10-3-1-2-4-11(10)21-15/h1-6,8H,7H2,(H2,19,20,21)(H4,17,18,22,23)
154417	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1
23706210	55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|2567(KEGG)|2563(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2568(KEGG)|2558(KEGG)|2564(KEGG)	InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2
11213558	6850(DrugBank)	InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)
456201	1595(TTD)	InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
493326	3356(TTD)|1813(TTD)	InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-23(17)22(12,4)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,18-,22+,23-/m0/s1
4031	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
25113171	5599(DrugBank)	InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)
444254	2548(TTD)	InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
5359380	4988(KEGG)	InChI=1S/2C17H19NO3.C4H6O6/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;5-1(3(7)8)2(6)4(9)10/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*10-,11+,13-,16-,17-;1-,2-/m001/s1
42628063	2159(DrugBank)	InChI=1S/C22H19ClF2N4O3S/c23-19-7-6-18(33-19)22(32)27-17-11-28(10-15(17)25)12-20(30)26-16-5-4-13(9-14(16)24)29-8-2-1-3-21(29)31/h1-9,15,17H,10-12H2,(H,26,30)(H,27,32)/t15-,17-/m0/s1
124134	3065(TTD)	InChI=1S/C28H38N4O6/c1-28(2)27(37)30-20(16-18-10-5-3-6-11-18)26(36)32-15-9-13-21(32)25(35)29-19(24(34)31-28)12-7-4-8-14-22(33)23-17-38-23/h3,5-6,10-11,19-21,23H,4,7-9,12-17H2,1-2H3,(H,29,35)(H,30,37)(H,31,34)/t19-,20-,21+,23-/m0/s1
3037609	350(TTD)	InChI=1S/C23H30N6O/c1-5-29(6-2)13-7-8-16(3)25-23-19-11-9-17(27-28-24)14-22(19)26-21-12-10-18(30-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)
10413	79581(TTD)	InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
53297464	5241(KEGG)	InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29?,30-/m0/s1
9547939	5644(DrugBank)	InChI=1S/C16H15N3/c1-10-3-2-4-11(7-10)15-9-13-8-12(16(17)18)5-6-14(13)19-15/h2-9,19H,1H3,(H3,17,18)
16129672	3643(KEGG)	InChI=1S/C257H383N65O77S6/c1-29-131(23)205(313-193(339)104-259)252(393)317-204(130(21)22)248(389)288-159(75-82-200(349)350)217(358)282-156(71-78-189(263)335)221(362)308-183-116-403-404-117-184-243(384)305-178(111-324)240(381)294-162(88-123(7)8)225(366)295-168(95-140-53-61-146(329)62-54-140)228(369)283-154(69-76-187(261)333)218(359)290-161(87-122(5)6)223(364)285-158(74-81-199(347)348)220(361)302-174(101-190(264)336)235(376)298-170(97-142-57-65-148(331)66-58-142)231(372)309-182(242(383)304-176(255(396)397)103-192(266)338)115-402-401-114-181(214(355)273-107-194(340)278-153(72-79-197(343)344)216(357)281-151(51-42-84-271-257(267)268)212(353)272-108-195(341)279-166(93-138-46-36-32-37-47-138)227(368)297-167(94-139-48-38-33-39-49-139)230(371)299-171(98-143-59-67-149(332)68-60-143)238(379)320-208(135(27)327)254(395)322-85-43-52-186(322)246(387)286-152(50-40-41-83-258)222(363)321-209(136(28)328)256(398)399)311-250(391)203(129(19)20)316-236(377)164(90-125(11)12)292-229(370)169(96-141-55-63-147(330)64-56-141)296-224(365)160(86-121(3)4)289-210(351)133(25)277-215(356)157(73-80-198(345)346)287-247(388)202(128(17)18)315-237(378)165(91-126(13)14)293-233(374)173(100-145-106-270-120-276-145)301-239(380)177(110-323)280-196(342)109-274-213(354)180(113-400-405-118-185(310-244(183)385)245(386)319-207(134(26)326)253(394)306-179(112-325)241(382)318-206(132(24)30-2)251(392)312-184)307-226(367)163(89-124(9)10)291-232(373)172(99-144-105-269-119-275-144)300-219(360)155(70-77-188(262)334)284-234(375)175(102-191(265)337)303-249(390)201(127(15)16)314-211(352)150(260)92-137-44-34-31-35-45-137/h31-39,44-49,53-68,105-106,119-136,150-186,201-209,323-332H,29-30,40-43,50-52,69-104,107-118,258-260H2,1-28H3,(H2,261,333)(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,337)(H2,266,338)(H,269,275)(H,270,276)(H,272,353)(H,273,355)(H,274,354)(H,277,356)(H,278,340)(H,279,341)(H,280,342)(H,281,357)(H,282,358)(H,283,369)(H,284,375)(H,285,364)(H,286,387)(H,287,388)(H,288,389)(H,289,351)(H,290,359)(H,291,373)(H,292,370)(H,293,374)(H,294,381)(H,295,366)(H,296,365)(H,297,368)(H,298,376)(H,299,371)(H,300,360)(H,301,380)(H,302,361)(H,303,390)(H,304,383)(H,305,384)(H,306,394)(H,307,367)(H,308,362)(H,309,372)(H,310,385)(H,311,391)(H,312,392)(H,313,339)(H,314,352)(H,315,378)(H,316,377)(H,317,393)(H,318,382)(H,319,386)(H,320,379)(H,321,363)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,396,397)(H,398,399)(H4,267,268,271)/t131-,132-,133-,134+,135+,136+,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,201-,202-,203-,204-,205-,206-,207-,208-,209-/m0/s1
46936657	55(DrugBank)	InChI=1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5+/m0/s1
25113123	7177(DrugBank)	InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
23724978	10382(KEGG)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(KEGG)	InChI=1S/C62H72N4O23/c1-31-40(29-62(83)52(88-57(81)36-20-14-9-15-21-36)50-60(6,41(69)28-42-61(50,30-84-42)89-33(3)68)51(75)48(85-32(2)67)46(31)59(62,4)5)86-58(82)49(47(34-16-10-7-11-17-34)66-53(76)35-18-12-8-13-19-35)87-45(74)27-24-38(64-54(77)37(63)22-25-43(70)71)55(78)65-39(56(79)80)23-26-44(72)73/h7-21,37-42,47-50,52,69,83H,22-30,63H2,1-6H3,(H,64,77)(H,65,78)(H,66,76)(H,70,71)(H,72,73)(H,79,80)/t37-,38-,39-,40-,41-,42+,47-,48+,49+,50?,52-,60+,61-,62+/m0/s1
5288067	2147(DrugBank)	InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1
3305	523(DrugBank)|5802(DrugBank,TTD)	InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)
6439491	1128(TTD)	InChI=1S/C10H15NO.C4H4O4/c1-2-7-12-10-8-11-5-3-9(10)4-6-11;5-3(6)1-2-4(7)8/h1,9-10H,3-8H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
129211	148(DrugBank,KEGG)|147(DrugBank,KEGG)|146(DrugBank,KEGG)	InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
16741228	5742(DrugBank)	InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1
6918602	1513(TTD)	InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
445840	1017(DrugBank)	InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
657077	7177(DrugBank)|64499(DrugBank)	InChI=1S/C26H29N3O/c27-17-21-7-4-8-24(15-21)23-11-13-29(14-12-23)26(30)25-16-22(18-28-19-25)10-9-20-5-2-1-3-6-20/h1-8,15-16,18-19,23H,9-14,17,27H2
46936518	279(DrugBank)	InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7-,8+,9+,10-,11-,12+,13+,14-,15-,16-,17-,18-,19+/m1/s1
15648788	2203(DrugBank)|2821(DrugBank)|5207(DrugBank)|5210(DrugBank)	InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5-,6+/m1/s1
3715	5468(DrugBank)|5320(DrugBank)|145482(DrugBank)|2739(DrugBank)|5743(DrugBank,KEGG)|11251(DrugBank)|5742(DrugBank,KEGG)|5465(DrugBank)	InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
447534	6714(DrugBank)	InChI=1S/C9H12NO4P/c1-2-7-3-5-8(6-4-7)10-9(11)15(12,13)14/h3-6H,2H2,1H3,(H,10,11)(H2,12,13,14)
24836812	2050(DrugBank)	InChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)
24904	6530(KEGG)|6532(KEGG)	InChI=1S/C23H16O6.2C19H24N2/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6,8-11H,7,12-15H2,1-2H3
5281066	3269(KEGG)	InChI=1S/C20H22N2.2C4H4O4/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19;2*5-3(6)1-2-4(7)8/h2-7,12H,8-11,13-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
104406	5478(DrugBank)	InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3
9954980	2159(DrugBank)	InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1
447271	7068(DrugBank)	InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)
3047796	151(KEGG)|148(KEGG)|153(KEGG)|147(KEGG)|154(KEGG)|152(KEGG)|150(KEGG)|155(KEGG)|146(KEGG)	InChI=1S/C8H11NO3.C4H6O6.H2O/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10;/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t8-;1-,2-;/m01./s1
11626384	153(KEGG)	InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/m0./s1
441278	10280(DrugBank)|4988(DrugBank,KEGG)|4986(DrugBank,KEGG)	InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1
10062720	3157(DrugBank)	InChI=1S/C18H34O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h11,13-17,20-21H,4-10,12H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,17+/m1/s1
2756	3274(DrugBank,KEGG,TTD)	InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
448006	5742(DrugBank)	InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1
64747	5743(KEGG)|5742(KEGG)	InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2
46936428	6035(DrugBank)	InChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10+,11-,12+,14-,15+/m1/s1
5288108	4314(DrugBank)	InChI=1S/C28H29N3O4S/c32-28(33)27(18-22-19-29-26-9-5-4-8-25(22)26)30-36(34,35)24-12-10-23(11-13-24)31-16-14-21(15-17-31)20-6-2-1-3-7-20/h1-13,19,21,27,29-30H,14-18H2,(H,32,33)/t27-/m1/s1
9884366	1394(TTD)	InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1
46936624	6714(DrugBank)	InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29+/m1/s1
46937061	5468(DrugBank)	InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1
24901723	1017(DrugBank)	InChI=1S/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)
4754	5742(DrugBank)	InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
44129624	4048(DrugBank)	InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
15389743	1813(TTD)|1814(TTD)	InChI=1S/C16H22N2O2/c1-2-7-18-8-9-20-15-13-10-12(16(17)19)4-3-11(13)5-6-14(15)18/h3-4,10,14-15H,2,5-9H2,1H3,(H2,17,19)/t14-,15-/m1/s1
6992140	7099(DrugBank)|51284(DrugBank)|7097(DrugBank)|54106(DrugBank)	InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1
6128	3292(DrugBank)|3283(DrugBank)|8644(DrugBank)	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
702	2030(DrugBank)|55879(DrugBank)|775(DrugBank)|2556(DrugBank)|779(DrugBank)|3177(DrugBank)|9177(DrugBank)|3762(DrugBank)|3765(DrugBank)|2559(DrugBank)|57053(DrugBank)|7412(DrugBank)|2742(DrugBank)|55584(DrugBank)|2561(DrugBank)|2565(DrugBank)|116443(DrugBank)|2890(DrugBank)|1142(DrugBank)|89832(DrugBank)|776(DrugBank)|2567(DrugBank)|1135(DrugBank)|2893(DrugBank)|2563(DrugBank)|285242(DrugBank)|1137(DrugBank)|3760(DrugBank)|2555(DrugBank)|2557(DrugBank)|3763(DrugBank)|786(DrugBank)|1138(DrugBank)|170572(DrugBank)|2741(DrugBank)|10369(DrugBank)|1139(DrugBank)|8973(DrugBank)|200909(DrugBank)|2892(DrugBank)|2554(DrugBank,TTD)|2562(DrugBank)|2560(DrugBank)|1136(DrugBank)|1141(DrugBank)|2891(DrugBank)|2568(DrugBank)|2558(DrugBank)|2564(DrugBank)|782(DrugBank)|3359(DrugBank)|1143(DrugBank)	InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
24770445	2203(TTD)	InChI=1S/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)
588963	10097(DrugBank)|10094(DrugBank)|10092(DrugBank)|10109(DrugBank)|10096(DrugBank)|10095(DrugBank)|10093(DrugBank)	InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
9750	445(DrugBank)|29943(DrugBank)|23564(DrugBank)|4846(DrugBank)|51702(DrugBank)|353238(DrugBank)|4843(DrugBank)|5009(DrugBank)|23569(DrugBank)|11240(DrugBank)|4842(DrugBank)|23576(DrugBank)	InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
5287684	10988(DrugBank)	InChI=1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1
53326686	1803(TTD)	InChI=1S/C22H30N2O2.H2O/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5;/h7-10H,6,11-13,23H2,1-5H3,(H,25,26);1H2
10192617	4129(TTD)|4128(TTD)	InChI=1S/C11H14N2O/c12-11(14)7-13-10-5-8-3-1-2-4-9(8)6-10/h1-4,10,13H,5-7H2,(H2,12,14)
108013	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C13H18Br2N2O.ClH/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;/h5-6,10-11,17-18H,1-4,7,16H2;1H
80311	3269(KEGG)	InChI=1S/C16H20ClN3.ClH/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14;/h3-10H,11-13H2,1-2H3;1H
11319053	10203(TTD)	InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
65077	760(DrugBank)	InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)
4369172	760(DrugBank)	InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)
5353370	5320(DrugBank)	InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9+
46937075	23569(DrugBank)	InChI=1S/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/t12-/m0/s1
4679	495(DrugBank,KEGG,TTD)|496(KEGG)	InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
4008	775(KEGG)|779(KEGG)|776(KEGG)|778(KEGG)	InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3
1941	30814(DrugBank)	InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
62867	3356(DrugBank)|1813(DrugBank)|1812(DrugBank)|3350(DrugBank)	InChI=1S/C24H33N3O3S2/c1-25(2)32(29,30)20-8-9-24-22(18-20)27(21-6-3-4-7-23(21)31-24)14-5-13-26-15-10-19(11-16-26)12-17-28/h3-4,6-9,18-19,28H,5,10-17H2,1-2H3
657038	142(DrugBank)	InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
449392	6038(DrugBank)|6035(DrugBank)	InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
11243969	1803(DrugBank,KEGG)	InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
9811357	3783(TTD)|3778(TTD)	InChI=1S/C30H29N3O3/c1-36-25-14-12-22(13-15-25)19-29(34)33-21-24-8-2-3-9-26(24)27-10-4-5-11-28(27)30(35)32-18-16-23-7-6-17-31-20-23/h2-15,17,20H,16,18-19,21H2,1H3,(H,32,35)(H,33,34)
26987	3269(DrugBank,TTD)	InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
657141	5837(DrugBank)	InChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38)
4472	1312(DrugBank)|4129(DrugBank,KEGG)|4128(DrugBank,KEGG)	InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)
5326879	2159(DrugBank)	InChI=1S/C22H19ClN6O3S/c23-18-1-2-19-16(11-18)12-20(27-19)33(31,32)29-9-7-28(8-10-29)22(30)21-25-13-17(14-26-21)15-3-5-24-6-4-15/h1-6,11-14,27H,7-10H2
71177	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C20H23NS.ClH.H2O/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20;;/h2-5,8-11,15,18H,6-7,12-14H2,1H3;1H;1H2
2132	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2
8078	5644(DrugBank)	InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
11371290	1901(TTD)	InChI=1S/C21H30N2O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24/h7-12,24H,4-6,13-15,22H2,1-3H3/t21-/m1/s1
225609	2908(KEGG)	InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
5281081	1312(DrugBank,KEGG,TTD)	InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
656968	5142(DrugBank)	InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
153241	1956(TTD)|2064(TTD)	InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1
16132392	5745(KEGG)	InChI=1S/C181H291N55O51S2.C2H4O2/c1-21-96(18)146(236-160(267)114(48-53-141(250)251)212-174(281)132(84-239)232-177(284)143(93(12)13)233-147(254)103(185)82-237)178(285)216-111(45-50-134(187)241)155(262)219-119(65-90(6)7)163(270)213-116(55-62-289-20)158(265)224-124(71-100-79-196-86-203-100)167(274)226-126(73-135(188)242)169(276)217-117(63-88(2)3)148(255)201-81-138(245)205-105(39-27-30-56-182)149(256)223-123(70-99-78-195-85-202-99)166(273)221-121(67-92(10)11)164(271)225-128(75-137(190)244)171(278)231-131(83-238)173(280)214-115(54-61-288-19)157(264)210-112(46-51-139(246)247)153(260)208-109(43-34-60-199-181(193)194)159(266)234-144(94(14)15)175(282)215-113(47-52-140(248)249)156(263)222-122(69-98-77-200-104-38-26-25-37-102(98)104)165(272)220-120(66-91(8)9)161(268)209-108(42-33-59-198-180(191)192)151(258)206-106(40-28-31-57-183)150(257)207-107(41-29-32-58-184)152(259)218-118(64-89(4)5)162(269)211-110(44-49-133(186)240)154(261)228-129(76-142(252)253)172(279)235-145(95(16)17)176(283)229-125(72-101-80-197-87-204-101)168(275)227-127(74-136(189)243)170(277)230-130(179(286)287)68-97-35-23-22-24-36-97;1-2(3)4/h22-26,35-38,77-80,85-96,103,105-132,143-146,200,237-239H,21,27-34,39-76,81-84,182-185H2,1-20H3,(H2,186,240)(H2,187,241)(H2,188,242)(H2,189,243)(H2,190,244)(H,195,202)(H,196,203)(H,197,204)(H,201,255)(H,205,245)(H,206,258)(H,207,257)(H,208,260)(H,209,268)(H,210,264)(H,211,269)(H,212,281)(H,213,270)(H,214,280)(H,215,282)(H,216,285)(H,217,276)(H,218,259)(H,219,262)(H,220,272)(H,221,273)(H,222,263)(H,223,256)(H,224,265)(H,225,271)(H,226,274)(H,227,275)(H,228,261)(H,229,283)(H,230,277)(H,231,278)(H,232,284)(H,233,254)(H,234,266)(H,235,279)(H,236,267)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,286,287)(H4,191,192,198)(H4,193,194,199);1H3,(H,3,4)/t96-,103-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,143-,144-,145-,146-;/m0./s1
11229234	1548(DrugBank)	InChI=1S/C11H12N2O/c1-12-8-10-4-5-11(14-10)9-3-2-6-13-7-9/h2-7,12H,8H2,1H3
46936842	2246(DrugBank)|3082(DrugBank)|9955(DrugBank)|308(DrugBank)|2247(DrugBank)	InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6-/m0/s1
5287408	1508(DrugBank)	InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
6335412	5742(TTD)	InChI=1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,19H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-12-
72099	5743(KEGG)|5742(KEGG)	InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1
16129679	7433(TTD)	InChI=1S/C147H237N43O43S/c1-18-75(12)115(142(229)180-96(56-72(6)7)131(218)183-104(145(232)233)63-110(155)200)188-139(226)106(68-192)185-134(221)101(62-109(154)199)177-130(217)95(55-71(4)5)174-132(219)97(58-81-37-41-84(195)42-38-81)175-125(212)88(33-23-26-49-149)167-123(210)89(34-24-27-50-150)171-140(227)113(73(8)9)186-118(205)76(13)164-121(208)93(47-53-234-17)170-127(214)92(45-46-107(152)197)169-122(209)87(32-22-25-48-148)166-124(211)90(35-28-51-161-146(156)157)168-129(216)94(54-70(2)3)173-126(213)91(36-29-52-162-147(158)159)172-143(230)116(78(15)193)189-136(223)98(59-82-39-43-85(196)44-40-82)176-133(220)100(61-108(153)198)178-135(222)103(65-112(203)204)182-144(231)117(79(16)194)190-137(224)99(57-80-30-20-19-21-31-80)181-141(228)114(74(10)11)187-119(206)77(14)165-128(215)102(64-111(201)202)179-138(225)105(67-191)184-120(207)86(151)60-83-66-160-69-163-83/h19-21,30-31,37-44,66,69-79,86-106,113-117,191-196H,18,22-29,32-36,45-65,67-68,148-151H2,1-17H3,(H2,152,197)(H2,153,198)(H2,154,199)(H2,155,200)(H,160,163)(H,164,208)(H,165,215)(H,166,211)(H,167,210)(H,168,216)(H,169,209)(H,170,214)(H,171,227)(H,172,230)(H,173,213)(H,174,219)(H,175,212)(H,176,220)(H,177,217)(H,178,222)(H,179,225)(H,180,229)(H,181,228)(H,182,231)(H,183,218)(H,184,207)(H,185,221)(H,186,205)(H,187,206)(H,188,226)(H,189,223)(H,190,224)(H,201,202)(H,203,204)(H,232,233)(H4,156,157,161)(H4,158,159,162)
16220172	1080(KEGG,TTD)	InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)
4762	6531(DrugBank)|6530(DrugBank)	InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
2083	153(DrugBank)|154(DrugBank,KEGG,TTD)	InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
71348	6754(KEGG)|6755(KEGG)|6751(KEGG)|6753(KEGG)|6752(KEGG)	InChI=1S/C54H69N11O10S2.C2H4O2/c1-29(2)45-54(75)63-44(53(74)65-46(30(3)66)47(57)68)28-77-76-27-43(62-48(69)38(56)23-32-15-18-33-10-4-5-11-34(33)22-32)52(73)60-41(24-31-16-19-36(67)20-17-31)50(71)61-42(25-35-26-58-39-13-7-6-12-37(35)39)51(72)59-40(49(70)64-45)14-8-9-21-55;1-2(3)4/h4-7,10-13,15-20,22,26,29-30,38,40-46,58,66-67H,8-9,14,21,23-25,27-28,55-56H2,1-3H3,(H2,57,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,75)(H,64,70)(H,65,74);1H3,(H,3,4)
5574	3269(DrugBank,KEGG,TTD)	InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
9916	55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|2567(KEGG)|2563(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2568(KEGG)|2558(KEGG)|2564(KEGG)	InChI=1S/C16H14ClN3O.ClH/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;/h2-9,21H,10H2,1H3;1H
6536806	2322(TTD)	InChI=1S/C15H13ClN2O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,1-2H3,(H,18,19)/b12-7-
680935	1017(DrugBank)	InChI=1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)
6914633	5972(DrugBank)|4846(DrugBank)	InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)
12536	5319(TTD)	InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15?,16-,17?,19+,20+,22?,23?,24+/m0/s1
129891	392399(DrugBank)	InChI=1S/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3
9955820	3356(TTD)|1816(TTD)|1813(TTD)	InChI=1S/C28H30N2O2S/c1-2-33(32)26-25(12-7-15-29-26)28(31)13-16-30(17-14-28)19-27-18-22(20-8-3-5-10-23(20)27)21-9-4-6-11-24(21)27/h3-12,15,22,31H,2,13-14,16-19H2,1H3
22298966	5837(DrugBank)	InChI=1S/C14H17NO5S/c1-6-2-3-9-7(4-6)15-14(21-9)13-12(19)11(18)10(17)8(5-16)20-13/h2-4,8,10-13,16-19H,5H2,1H3/t8-,10-,11+,12-,13-/m1/s1
23663419	4791(TTD)	InChI=1S/C24H28O9.Na/c1-10(2)22-17(32-22)18-24(33-18)21(3)7-6-11-12(9-29-19(11)28)13(21)8-14-23(24,31-14)20(22)30-16(27)5-4-15(25)26;/h10,13-14,17-18,20H,4-9H2,1-3H3,(H,25,26);/q;+1/p-1/t13-,14-,17-,18-,20+,21-,22-,23+,24+;/m0./s1
447219	2147(DrugBank)	InChI=1S/C20H19F3N6O2/c1-13-9-27-18(28-12-20(22,23)16-6-2-3-7-25-16)19(31)29(13)11-17(30)26-10-15-14(21)5-4-8-24-15/h2-9H,10-12H2,1H3,(H,26,30)(H,27,28)
11634458	2159(DrugBank,TTD)	InChI=1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1
46936995	51477(DrugBank)	InChI=1S/C6H15O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h4-10H,1-3H2,(H2,11,12,13)/t4-,5+,6+/m0/s1
447734	5328(DrugBank)	InChI=1S/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)
46174077	5743(KEGG)|5742(KEGG)	InChI=1S/2C14H11Cl2NO2.Ca/c2*15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;/h2*1-7,17H,8H2,(H,18,19);/q;;+2/p-2
65533	5837(DrugBank)	InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
3299	55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|2567(KEGG)|2563(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2568(KEGG)|2558(KEGG)|2564(KEGG)	InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
6323490	7184(DrugBank)|3320(DrugBank)	InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
6914621	6868(DrugBank)	InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
6857686	367(DrugBank)	InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1
1978	153(DrugBank,KEGG,TTD)|154(DrugBank)	InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
688561	154(DrugBank)	InChI=1S/C16H22N2O3/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20)/t12-,16+/m0/s1
17753955	2898(DrugBank)	InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4+/t9-,10-,11+,13-/m0/s1
133985	4311(TTD)|1636(TTD)	InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-15-18-10-5-6-11-19(18)21-12-7-13-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)/t20-,21+,22-,23-/m0/s1
11609586	4193(TTD)	InChI=1S/C21H20N4/c1-2-4-21-20(3-1)16(15-24-21)9-14-23-17-5-7-18(8-6-17)25-19-10-12-22-13-11-19/h1-8,10-13,15,23-24H,9,14H2,(H,22,25)
3033818	3359(TTD)	InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14?
9936883	1595(TTD)	InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/t23?,26-/m0/s1
216386	7010(TTD)|3791(TTD)	InChI=1S/C32H35N3O4/c1-18(2)39-17-26-21-9-7-19(6-5-11-38-28(37)16-35(3)4)12-22(21)29-24-14-33-15-25(24)30-23-13-20(36)8-10-27(23)34-32(30)31(26)29/h7,9,13-15,18-19H,5-6,8,10-12,16-17H2,1-4H3
71926	4129(KEGG)|4128(KEGG)	InChI=1S/C11H11N3O.CH4O4S/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10;1-5-6(2,3)4/h2-8,12H,1H3;1H3,(H,2,3,4)
49787013	5972(KEGG)	InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/t25-,27+,28+,29-,30+/m1/s1
107970	1901(KEGG,TTD)	InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3
46936566	35(DrugBank)|1892(DrugBank)|3033(DrugBank)	InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18+,19-,20+,24+/m0/s1
9867642	3156(TTD)	InChI=1S/C21H19ClFNO4S/c1-29(27,28)18-10-15(23)9-17-16-7-4-13(8-19(25)26)20(16)24(21(17)18)11-12-2-5-14(22)6-3-12/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,25,26)/t13-/m1/s1
3168	148(DrugBank)|1813(DrugBank,KEGG)	InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
31275	29924(DrugBank)|7043(DrugBank)|10673(DrugBank)	InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
447098	200895(DrugBank)	InChI=1S/C15H14N4O2/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
68844	767(KEGG)|377677(KEGG)|771(KEGG)|760(DrugBank,KEGG)|23632(KEGG)|11238(KEGG)|765(KEGG)|766(KEGG)|768(KEGG)|763(DrugBank,KEGG)|762(DrugBank,KEGG)|761(KEGG)|759(DrugBank,KEGG)	InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
3033887	3274(KEGG)	InChI=1S/C13H22N4O3S.C6H8O7.Bi/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10;/h4-5,9,14-15H,6-8,10H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;+3/p-3/b13-9+;;
6918107	9177(KEGG,TTD)|285242(KEGG)|170572(KEGG)|200909(KEGG)|3359(DrugBank,KEGG)	InChI=1S/C20H21N3O/c1-13-21-9-11-22(13)12-15-7-8-17-18(20(15)24)16-6-2-4-14-5-3-10-23(17)19(14)16/h2,4,6,9,11,15H,3,5,7-8,10,12H2,1H3/t15-/m1/s1
5353306	5644(DrugBank)	InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,17-18H,(H3,15,16)/p+1/b14-9-
448763	2147(DrugBank)	InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17?,18?,19-,20+/m1/s1
22875828	2908(KEGG)	InChI=1S/C22H27FO5/c1-10-6-13-12-8-15(23)14-7-11(24)4-5-21(14,2)18(12)16(25)9-22(13,3)17(10)19(26)20(27)28/h4-5,7,10,12-13,15-18,25H,6,8-9H2,1-3H3,(H,27,28)/t10-,12+,13+,15+,16+,17-,18-,21+,22+/m1/s1
34633	6323(KEGG)|6331(DrugBank,KEGG,TTD)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27)
46936420	2762(DrugBank)	InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10+,11-,14+,15+/m0/s1
60648	6529(DrugBank,KEGG)	InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
3388	1813(KEGG,TTD)	InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3
5362129	1636(DrugBank,KEGG,TTD)	InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1
5791881	3251(DrugBank)	InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2,8H,1H2
6918092	7155(KEGG)|7153(KEGG)	InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1
5462442	43(DrugBank)	InChI=1S/C16H20N2O/c1-10-7-11-8-14-13(4-5-15(19)18-14)16(9-10)12(11)3-2-6-17-16/h4-5,7,11-12,17H,2-3,6,8-9H2,1H3,(H,18,19)/t11-,12+,16+/m0/s1
71715	5021(TTD)	InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(67)50-28(15-16-34(46)58)40(63)51-30(21-35(47)59)41(64)53-31(23-69-18-8-10-37(61)55(5)33(43(66)54-38)20-26-11-13-27(57)14-12-26)45(68)56-17-7-9-32(56)42(65)52-29(19-24(2)3)39(62)49-22-36(48)60/h11-14,24-25,28-33,38,57H,6-10,15-23H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,67)(H,51,63)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
11949652	1803(TTD)	InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1
221493	1346(DrugBank)|1339(DrugBank)|9377(DrugBank)|1340(DrugBank)|1329(DrugBank)|4513(DrugBank)|1327(DrugBank)|1345(DrugBank)|4514(DrugBank)|1066(DrugBank)|126(DrugBank)|2235(DrugBank)|2172(DrugBank)|1350(DrugBank)|4512(DrugBank)|1349(DrugBank)|2104(DrugBank)|5319(DrugBank)|1351(DrugBank)	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
446286	7134(DrugBank)	InChI=1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m1/s1
9976892	11255(TTD)	InChI=1S/C23H27N3O2/c27-23-5-2-12-26(23)20-7-9-22(24-16-20)28-21-8-6-17-10-13-25(19-3-1-4-19)14-11-18(17)15-21/h6-9,15-16,19H,1-5,10-14H2
1949	4047(DrugBank)	InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
24748051	23621(DrugBank,TTD)	InChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2
46936403	55907(DrugBank)	InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9-,10+,12+,13+,14+,15-,16+,17-,20+/m1/s1
24764430	8565(DrugBank)	InChI=1S/C11H12F3NO2/c12-11(13,14)6-8-3-1-7(2-4-8)5-9(15)10(16)17/h1-4,9H,5-6,15H2,(H,16,17)/t9-/m0/s1
446947	22934(DrugBank)	InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/t2-,3+/m0/s1
2247	3757(DrugBank)|3269(DrugBank,KEGG,TTD)	InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
23724982	154(KEGG)	InChI=1S/2C16H22N2O3.2ClH.H2O/c2*1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;;;/h2*5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);2*1H;1H2/t2*12-,16+;;;/m11.../s1
9270	5241(DrugBank,KEGG,TTD)|2099(DrugBank)	InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
657085	383(DrugBank)	InChI=1S/C6H13BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h2,4-5,11-13H,1,3,8H2,(H,9,10)/q-1/b4-2+/t5-/m0/s1
9811072	11251(TTD)	InChI=1S/C22H28N6O3S.C16H15Cl2N3O2/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-3-9-6-12(16(22)20-8(9)2)19-7-13-21-14-10(17)4-5-11(18)15(14)23-13/h4-8,13-15,24-26H,9-12H2,1-3H3;4-6,19H,3,7H2,1-2H3,(H,20,22)
448943	5170(DrugBank)	InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1
5287648	383(DrugBank)	InChI=1S/C4H12N4O/c5-2-1-3-7-4(6)8-9/h9H,1-3,5H2,(H3,6,7,8)/p+1
24894153	4843(DrugBank)	InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
170018	5153(DrugBank)|7298(DrugBank)|9266(DrugBank)|5292(DrugBank)|383(DrugBank)|5566(DrugBank)|5142(DrugBank)|8724(DrugBank)|5268(DrugBank)	InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
23666729	5743(KEGG)|5742(KEGG)	InChI=1S/C9H8O4.Na/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;/h2-5H,1H3,(H,11,12);/q;+1/p-1
25138289	51056(DrugBank)	InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18+/m1/s1
46936765	6714(DrugBank)	InChI=1S/C33H35N3O7/c1-21(37)34-29(18-23-12-15-26(19-30(38)39)27(17-23)33(42)43)31(40)35-28-9-5-6-16-36(32(28)41)20-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,28-29H,5-6,9,16,18-20H2,1H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)/t28-,29+/m1/s1
22850133	1508(DrugBank)	InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1
17753798	5140(DrugBank)	InChI=1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/m0/s1
24759764	5347(TTD)	InChI=1S/C15H13FO2.C6H12O6/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;7-1-2(8)4(10)6(12)5(11)3(1)9/h2-10H,1H3,(H,17,18);1-12H/t10-;/m1./s1
5281025	3362(KEGG)|148(KEGG)|3356(KEGG)|147(KEGG)|1813(KEGG)|1815(KEGG)|1814(KEGG)|146(KEGG)|3269(KEGG)	InChI=1S/2C21H25N3O2S.C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+
5284603	5004(DrugBank)|4985(DrugBank,TTD)|4988(DrugBank,KEGG)|4986(DrugBank)|5005(DrugBank)	InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1
3357	7155(TTD)|7153(TTD)	InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26)
499953	5580(DrugBank)	InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1
10297443	155(TTD)	InChI=1S/C23H23ClN2O3.ClH/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29;/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29);1H/t22-;/m0./s1
24892857	4988(KEGG)	InChI=1S/C20H25NO4.ClH/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2;/h4,6,13-14,16,19H,5,7-10H2,1-3H3;1H/t13-,14+,16-,19-,20-;/m0./s1
3387240	4846(DrugBank)	InChI=1S/C3H5N5/c4-3(5)8-2-6-1-7-8/h1-2H,(H3,4,5)/p+1
46241268	51284(TTD)	InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
11525740	3791(KEGG)|5159(KEGG)|2324(KEGG)|5156(KEGG)|3815(KEGG)|2321(KEGG)	InChI=1S/C21H23N7O2S.ClH/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16;/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25);1H
2784	1128(TTD)	InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1
656629	4311(TTD)|1636(TTD)	InChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
5310967	3576(DrugBank)|1141(DrugBank)	InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+
5282315	5533(KEGG)|5532(KEGG)|5534(KEGG)|11261(KEGG)|63928(KEGG)|5530(KEGG)|5535(KEGG)	InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1
3194	213(TTD)	InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
6913084	4352(TTD)	InChI=1S/C22H31Cl/c23-22-17-19(12-8-11-18-9-4-1-2-5-10-18)15-16-21(22)20-13-6-3-7-14-20/h8,12,15-18,20H,1-7,9-11,13-14H2/b12-8-
4917	1813(DrugBank,KEGG,TTD)	InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
6436219	58(DrugBank)|84501(DrugBank)|57591(DrugBank)	InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1
2746	3065(TTD)	InChI=1S/C15H15N3O2/c1-10(19)17-12-8-6-11(7-9-12)15(20)18-14-5-3-2-4-13(14)16/h2-9H,16H2,1H3,(H,17,19)(H,18,20)
24768549	6500(DrugBank)	InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1
22820300	5226(DrugBank)|2821(DrugBank)	InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3+,4+,5-/m1/s1
31401	1646(DrugBank)	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
54405	151(KEGG)|152(KEGG)|150(KEGG)	InChI=1S/C11H10BrN5.C4H6O6/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8;5-1(3(7)8)2(6)4(9)10/h1-4H,5-6H2,(H2,15,16,17);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
5359421	4985(DrugBank)|10206(DrugBank)|4988(DrugBank)|4986(DrugBank)|5443(DrugBank)	InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
46937118	5650(DrugBank)	InChI=1S/C16H25N3O3/c1-10(17)15(21)18-11(2)16(22)19-14(12(3)20)9-13-7-5-4-6-8-13/h4-8,10-12,14,20H,9,17H2,1-3H3,(H,18,21)(H,19,22)/t10-,11-,12+,14-/m0/s1
5386	7298(KEGG)	InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)
21155870	4988(KEGG)	InChI=1S/2C18H21NO3.H2O4S.3H2O/c2*1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4;;;/h2*3-6,11-13,17,20H,7-9H2,1-2H3;(H2,1,2,3,4);3*1H2/t2*11-,12+,13-,17-,18-;;;;/m00..../s1
15527165	6869(KEGG)	InChI=1S/C23H22F7N4O6P.2C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);2*4-13H,2-3H2,1H3/t12-,19+,20-;2*4-,5+,6+,7+/m100/s1
43116	10382(KEGG)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(KEGG)	InChI=1S/C43H55N5O7.H2O4S/c1-6-39(52)21-25-22-42(38(51)55-5,33-27(13-17-47(23-25)24-39)26-11-8-9-12-30(26)45-33)29-19-28-31(20-32(29)54-4)46(3)35-41(28)15-18-48-16-10-14-40(7-2,34(41)48)36(49)43(35,53)37(44)50;1-5(2,3)4/h8-12,14,19-20,25,34-36,45,49,52-53H,6-7,13,15-18,21-24H2,1-5H3,(H2,44,50);(H2,1,2,3,4)/t25-,34+,35-,36-,39+,40-,41-,42+,43+;/m1./s1
44129603	1017(DrugBank)|890(DrugBank)	InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)
65598	23439(KEGG)|483(KEGG)|477(KEGG)|480(KEGG)|481(KEGG)|476(KEGG)|482(KEGG)|478(KEGG)	InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3
4170	6559(DrugBank,KEGG,TTD)	InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)
71388	4791(TTD)	InChI=1S/C14H22O.C2H4O.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-2-3-1;1-2/h6-9,15H,10H2,1-5H3;1-2H2;1H2
15227560	7314(DrugBank)	InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1
447048	23410(DrugBank)|1938(DrugBank)|23408(DrugBank)|2597(DrugBank)	InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1
3762	153(DrugBank)|154(DrugBank,KEGG)	InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
5702548	10157(DrugBank)|1806(DrugBank)|7296(DrugBank)	InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15+,16+,20+,21+/m0/s1
6852209	1432(DrugBank)	InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
5253	3757(DrugBank,KEGG)|153(DrugBank,KEGG,TTD)|154(DrugBank,KEGG)	InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
12412578	5566(DrugBank)|5569(DrugBank)	InChI=1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)
5284371	4985(DrugBank,TTD)|4988(DrugBank)|4986(DrugBank)	InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
7029	6531(DrugBank)|6530(DrugBank)	InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
54680692	79001(KEGG)	InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
46936316	3094(DrugBank)	InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9+,12+/m0/s1
91430	151(KEGG)|148(KEGG)|147(KEGG)|152(KEGG)|150(KEGG)|146(KEGG)	InChI=1S/C17H19N3O.CH4O3S/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-5(2,3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,2,3,4)
5289192	5644(DrugBank)	InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1
4913	1786(DrugBank)|6323(KEGG)|6331(DrugBank,KEGG,TTD)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
9576912	135(DrugBank)	InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6+/t10-,12-,13-,16-/m1/s1
54575	7298(TTD)	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m1/s1
23653507	1360(DrugBank)	InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
11290	3269(KEGG)	InChI=1S/C19H19N.C4H6O6/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14;5-1(3(7)8)2(6)4(9)10/h2-10,19H,11-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
129236	1455(DrugBank)	InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2
4485	8912(DrugBank)|805(DrugBank)|775(DrugBank,KEGG)|3736(DrugBank)|779(DrugBank,KEGG)|808(DrugBank)|783(DrugBank)|776(DrugBank,KEGG)|801(DrugBank)|778(KEGG)|786(TTD)|781(DrugBank,TTD)	InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
51763	151(KEGG)|152(KEGG)|150(KEGG)	InChI=1S/C9H10Cl2N4.ClH/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9;/h3-4H,1-2,12H2,(H2,13,14,15);1H
4369524	5241(DrugBank)|716(TTD)	InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)
11238823	186(TTD)|185(KEGG)	InChI=1S/C30H24N4O8/c1-3-38-28-31-23-10-6-9-22(27(35)39-16-24-17(2)40-30(37)41-24)25(23)34(28)15-18-11-13-19(14-12-18)20-7-4-5-8-21(20)26-32-29(36)42-33-26/h4-14H,3,15-16H2,1-2H3,(H,32,33,36)
6323244	1509(DrugBank)	InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1
4174	1584(DrugBank,KEGG,TTD)	InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3
24946690	6536(TTD)	InChI=1S/C21H20F7N3O4S/c1-12(20(23,24)25)35-17-4-3-14(36(2,33)34)10-15(17)19(32)31-7-5-30(6-8-31)18-16(22)9-13(11-29-18)21(26,27)28/h3-4,9-12H,5-8H2,1-2H3/t12-/m0/s1
5601	1066(DrugBank)|6389(DrugBank)	InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
2333	4363(TTD)	InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
17754080	1431(DrugBank)|4200(DrugBank)	InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1
6386	805(DrugBank)|10988(DrugBank)|808(DrugBank)|801(DrugBank)|6035(DrugBank)|7167(DrugBank)	InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
6918155	866(TTD)|2908(KEGG)	InChI=1S/C32H44O7/c1-18(2)28(36)37-17-25(35)32-26(38-29(39-32)19-8-6-5-7-9-19)15-23-22-11-10-20-14-21(33)12-13-30(20,3)27(22)24(34)16-31(23,32)4/h12-14,18-19,22-24,26-27,29,34H,5-11,15-17H2,1-4H3/t22-,23-,24-,26+,27+,29+,30-,31-,32+/m0/s1
6438361	89832(DrugBank)|1139(DrugBank)	InChI=1S/C19H20N2O2.2ClH/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16;;/h3,6-9,11-13H,4-5,10H2,1-2H3;2*1H/b15-11+;;
445732	4860(DrugBank)	InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)
11120251	23173(DrugBank)	InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
5287855	5294(DrugBank)	InChI=1S/C11H5F2NO4S/c12-11(13)17-6-2-1-5(3-7(6)18-11)4-8-9(15)14-10(16)19-8/h1-4H,(H,14,15,16)/b8-4-
25113616	2147(DrugBank)	InChI=1S/C17H24N4O2/c1-2-4-15(22)21-10-3-5-14(21)17(23)20-11-12-6-8-13(9-7-12)16(18)19/h6-9,14H,2-5,10-11H2,1H3,(H3,18,19)(H,20,23)/t14-/m0/s1
3033769	3643(TTD)	InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
56603701	3567(KEGG)	InChI=1S/C42H66O12/c1-37(2)16-18-42(36(50)51)19-17-40(6)21(22(42)20-37)8-11-26-39(5)14-13-27(38(3,4)25(39)12-15-41(26,40)7)53-35-31(47)32(30(46)33(54-35)34(48)49)52-24-10-9-23(43)28(44)29(24)45/h23-33,35,43-47H,8-20H2,1-7H3,(H,48,49)(H,50,51)/t23-,24-,25+,26-,27?,28+,29+,30+,31-,32+,33+,35-,39+,40-,41-,42+/m1/s1
2733526	5578(DrugBank)|5581(DrugBank)|5584(DrugBank)|2100(DrugBank,KEGG)|2099(DrugBank,KEGG,TTD)|5582(DrugBank)|5588(DrugBank)|5579(DrugBank)|5590(DrugBank)|10682(DrugBank)|5580(DrugBank)	InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25-
5357	1813(KEGG)	InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)
656677	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/2C11H17NO3.H2O4S.2H2O/c2*1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2
9883915	2100(KEGG)|2099(KEGG)	InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1
4100	767(KEGG)|377677(KEGG)|771(KEGG)|760(DrugBank,KEGG)|23632(KEGG)|11238(KEGG)|765(KEGG)|766(DrugBank,KEGG)|768(KEGG)|763(KEGG)|762(DrugBank,KEGG)|761(KEGG)|759(DrugBank,KEGG)	InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)
448968	3320(DrugBank)	InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
5360733	4988(KEGG)|4986(KEGG)	InChI=1S/C21H27NO4.ClH/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12;/h4-5,12,15-16,19,23-25H,1-3,6-11H2;1H/t15-,16+,19-,20-,21+;/m0./s1
439691	1950(DrugBank)|2628(DrugBank)	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
5362376	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H/t15-;/m1./s1
448014	2932(DrugBank)	InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
46937156	5837(DrugBank)	InChI=1S/C18H21NO6/c20-9-14-15(21)16(22)17(23)18(24-14)8-13(19-25-18)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13-17,19-23H,8-9H2/t13-,14+,15+,16-,17+,18+/m0/s1
5462328	4985(DrugBank)|4988(DrugBank,KEGG)|4986(DrugBank)	InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1
446876	2760(DrugBank)|5319(DrugBank)	InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1
46936268	1977(DrugBank)|28960(DrugBank)	InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10+/m0/s1
5289159	760(DrugBank)	InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
124886	2678(DrugBank)|2878(DrugBank)|257202(DrugBank)|2880(DrugBank)|2947(DrugBank)|2954(DrugBank)|4257(DrugBank)|493869(DrugBank)|2938(DrugBank)|2948(DrugBank)|4259(DrugBank)|2949(DrugBank)|119391(DrugBank)|2877(DrugBank)|51060(DrugBank)|2882(DrugBank)|221357(DrugBank)|4258(DrugBank)|2939(DrugBank)|2936(DrugBank)|2941(DrugBank)|2879(DrugBank)|9446(DrugBank)|2739(DrugBank)|2952(DrugBank)|2950(DrugBank)|27306(DrugBank)|2937(DrugBank)|373156(DrugBank)|4056(DrugBank)|51022(DrugBank)|2944(DrugBank)|2098(DrugBank)|2946(DrugBank)|2940(DrugBank)|3029(DrugBank)|2745(DrugBank)|2876(DrugBank)	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
9849735	5294(TTD)	InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1
4118151	2890(TTD)	InChI=1S/C12H13N3O2/c16-12(15-6-2-1-3-7-15)9-4-5-10-11(8-9)14-17-13-10/h4-5,8H,1-3,6-7H2
240767	2908(KEGG)	InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1
5287737	1990(DrugBank)	InChI=1S/C11H21N3O4/c1-7(9(16)14-8(2)12-6-15)13-10(17)18-11(3,4)5/h6-8H,1-5H3,(H,12,15)(H,13,17)(H,14,16)/t7-,8-/m0/s1
46936728	3033(DrugBank)	InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18-,19+,20-,24-/m1/s1
441412	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C23H29NO3.ClH/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21;/h4-13,21H,3,14-18H2,1-2H3;1H
174174	1131(KEGG)|1133(KEGG,TTD)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?
6917781	3480(TTD)	InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30-,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1
31721	4129(DrugBank)|148(DrugBank)|6531(DrugBank)|4128(DrugBank)|150(DrugBank)|6532(DrugBank)|6571(DrugBank)	InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
151171	554(DrugBank,KEGG,TTD)|552(DrugBank,KEGG,TTD)	InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)
5566	805(DrugBank,TTD)|148(DrugBank)|50632(DrugBank)|7134(DrugBank)|808(DrugBank,TTD)|1813(DrugBank,KEGG)|801(DrugBank,TTD)|6275(DrugBank)	InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
10173277	3592(TTD)	InChI=1S/C23H26N6O2/c1-18-5-4-6-19(15-18)17-25-28-21-16-22(29-10-13-30-14-11-29)27-23(26-21)31-12-8-20-7-2-3-9-24-20/h2-7,9,15-17H,8,10-14H2,1H3,(H,26,27,28)/b25-17+
60758	9177(KEGG)|285242(KEGG)|170572(KEGG)|200909(KEGG)|3359(KEGG)	InChI=1S/C17H18N4O.ClH/c1-11-13(19-10-18-11)9-21-8-7-15-16(17(21)22)12-5-3-4-6-14(12)20(15)2;/h3-6,10H,7-9H2,1-2H3,(H,18,19);1H
5147	5743(KEGG)|5742(KEGG)	InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
5282175	5737(KEGG)	InChI=1S/C25H44O5/c1-4-5-6-7-10-13-20(26)16-17-22-21(23(27)18-24(22)28)14-11-8-9-12-15-25(29)30-19(2)3/h8,11,19,21-24,27-28H,4-7,9-10,12-18H2,1-3H3/b11-8-/t21-,22-,23+,24-/m1/s1
10096344	1803(KEGG,TTD)	InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
19861	3269(DrugBank,KEGG,TTD)	InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3
16683036	7134(TTD)	InChI=1S/C2H5NO2.Al.2H2O/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;2*1H2/q;+1;;/p-1
5326886	5837(DrugBank)	InChI=1S/C20H20Cl2N2O5/c1-11-12(2)17(29-9-3-4-18(25)26)8-7-16(11)23-20(28)24-19(27)14-6-5-13(21)10-15(14)22/h5-8,10H,3-4,9H2,1-2H3,(H,25,26)(H2,23,24,27,28)
9820034	2147(DrugBank)	InChI=1S/C21H29N3O2/c1-6-24(15(2)3)21(25)18-11-16(4)12-20(13-18)26-14-17(5)23-19-7-9-22-10-8-19/h7-13,15,17H,6,14H2,1-5H3,(H,22,23)/t17-/m0/s1
5282204	5743(DrugBank)|5742(DrugBank)	
16129574	1111(DrugBank)	InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,27-28H,5-8,12,14,24H2/b23-22-
5978	10382(KEGG)|7277(DrugBank)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(DrugBank,KEGG)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(KEGG)	InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
41109	5465(KEGG)	InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3
3964	3352(DrugBank)|3362(DrugBank)|151(DrugBank)|148(DrugBank)|6531(DrugBank)|153(DrugBank)|3356(DrugBank)|59340(DrugBank)|147(DrugBank)|1816(DrugBank)|1131(DrugBank)|1813(DrugBank,KEGG,TTD)|1133(DrugBank)|6530(DrugBank)|1812(DrugBank)|3351(DrugBank)|152(DrugBank)|1132(DrugBank)|3361(DrugBank)|3363(DrugBank)|3358(DrugBank)|1128(DrugBank)|3274(DrugBank)|1815(DrugBank)|3350(DrugBank)|1814(DrugBank)|150(DrugBank)|3354(DrugBank)|6532(DrugBank)|3359(DrugBank)|1129(DrugBank)|3269(DrugBank)	InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
46936583	5837(DrugBank)	InChI=1S/C14H18N2O5/c1-6-2-3-7-8(4-6)16-14(15-7)13-12(20)11(19)10(18)9(5-17)21-13/h2-4,9-13,17-20H,5H2,1H3,(H,15,16)/t9-,10-,11+,12-,13-/m0/s1
1549008	6713(TTD)	InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+
656633	1129(TTD)	InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16?,17?/m1/s1
1894	4846(DrugBank)	InChI=1S/C8H7N5O2/c9-8(10)12-4-5-2-1-3-6(13(14)15)7(5)11-12/h1-4H,(H3,9,10)
448903	100(DrugBank)	InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1
3035016	7155(KEGG)|7153(KEGG)	InChI=1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14-,15+,16-,17-,25-/m0/s1
444853	509(DrugBank)|498(DrugBank)|506(DrugBank)	InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1
446541	3615(DrugBank,KEGG,TTD)|3614(DrugBank,KEGG)	InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
46937134	51426(DrugBank)	InChI=1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/t15-,16+,17+/m0/s1
44144383	760(DrugBank)	InChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16)
11496629	9212(TTD)|6790(TTD)	InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13,20,25H,2-3,5-8,11H2,(H2,21,24,27)/b18-17+
2995	151(DrugBank)|148(DrugBank)|6609(DrugBank)|153(DrugBank)|3356(DrugBank)|147(DrugBank)|1131(DrugBank)|1813(DrugBank)|154(DrugBank)|1133(DrugBank)|6530(DrugBank,KEGG)|152(DrugBank)|1132(DrugBank)|3358(DrugBank)|1128(DrugBank)|3350(DrugBank)|150(DrugBank)|6532(DrugBank,KEGG)|146(DrugBank)|1129(DrugBank)|3269(DrugBank)	InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
107971	217(DrugBank)	InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
1712	1017(DrugBank)|890(DrugBank)	InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)
24963047	3717(DrugBank)	InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)
6420149	189(DrugBank)	InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)
2435	151(DrugBank,KEGG)|152(DrugBank,KEGG)|150(DrugBank,KEGG,TTD)	InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
163751	6093(KEGG)|9475(KEGG)	InChI=1S/C14H17N3O2S.ClH/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14;/h1,3-5,7,11,15H,2,6,8-10H2;1H
4837	2562(DrugBank)	InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
5289085	7381(DrugBank)|29796(DrugBank)|7385(DrugBank)|7388(DrugBank)|4519(DrugBank)|10975(DrugBank)|1537(DrugBank)|7386(DrugBank)|27089(DrugBank)|7384(DrugBank)	InChI=1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+
46937021	7421(DrugBank)	InChI=1S/C27H40O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,7-9,12-13,15-17H2,1,3-5H3/b20-10-,21-11-/t18-,22-,23-,24-,25+,27-/m1/s1
23653502	1360(DrugBank)	InChI=1S/C21H27N2O7P/c1-14(2)19(23-21(26)29-13-15-7-4-3-5-8-15)31(27,28)30-18(20(24)25)17-10-6-9-16(11-17)12-22/h3-11,14,18-19H,12-13,22H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/t18-,19+/m0/s1
236909	3065(TTD)	InChI=1S/C16H12N2O3/c1-8(19)18-12-7-3-5-10-14(12)16(21)9-4-2-6-11(17)13(9)15(10)20/h2-7H,17H2,1H3,(H,18,19)
48040	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C22H28N2O2.ClH/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18;/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25);1H
446386	4836(DrugBank)	InChI=1S/C23H24N4O3/c1-16-20-18(29-13-5-10-25-15-17-6-4-9-24-14-17)7-3-8-19(20)30-22(16)21(28)23-26-11-12-27(23)2/h3-4,6-9,11-12,14,25H,5,10,13,15H2,1-2H3
567	2153(DrugBank)	InChI=1S/C6H5.Hg/c1-2-4-6-5-3-1;/h1-5H;
121750	3592(TTD)|51561(TTD)	InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
11237860	3356(KEGG,TTD)|1813(KEGG,TTD)|3363(KEGG)|3358(KEGG)|3350(KEGG)|3357(KEGG)	InChI=1S/C28H36N4O2S.ClH/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;1H/t18-,19+,20-,21-,24+,25-;/m0./s1
3749	3725(DrugBank)|185(DrugBank,KEGG,TTD)	InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
46936557	126(DrugBank)	InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15+,16+,17-,21+/m0/s1
46936697	4830(DrugBank)	InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6-/m1/s1
9886249	4843(DrugBank)	InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)
9804302	760(DrugBank)	InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
286	189(DrugBank)	InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)
46936435	5837(DrugBank)	InChI=1S/C6H13O8P/c7-3-1-5(8)14-4(6(3)9)2-13-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4-,5-,6+/m1/s1
60923	240(TTD)	InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
5280953	4128(DrugBank)	InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
25945	210(DrugBank)	InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)
23681107	2224(KEGG)	InChI=1S/C4H13NO7P2.Na.3H2O/c5-3-1-2-4(6,13(7,8)9)14(10,11)12;;;;/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12);;3*1H2/q;+1;;;/p-1
3125	7054(TTD)	InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)
23674731	5743(KEGG)|5742(KEGG)	InChI=1S/C19H16ClNO4.Na.3H2O/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;;;;/h3-9H,10H2,1-2H3,(H,22,23);;3*1H2/q;+1;;;/p-1
4722579	7157(DrugBank)	InChI=1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3
6540299	1432(DrugBank)	InChI=1S/C23H26ClN5O3/c1-15(23(2,3)31)26-21-25-14-13-20(28-21)29(16-9-11-17(32-4)12-10-16)22(30)27-19-8-6-5-7-18(19)24/h5-15,31H,1-4H3,(H,27,30)(H,25,26,28)/t15-/m0/s1
636403	3290(KEGG)	InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
9547900	5468(DrugBank)	InChI=1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
10257882	186(TTD)	InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)
1779	2902(DrugBank)	InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)
637542	22949(DrugBank)	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
10200651	1432(DrugBank)	InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)
5472	64805(DrugBank,KEGG,TTD)	InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
11840968	3832(DrugBank)	InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1
445715	51056(DrugBank)	InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1
71415	2908(KEGG)|5319(TTD)	InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
2187	1588(DrugBank,KEGG,TTD)	InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
656952	2100(DrugBank)|8648(DrugBank)	InChI=1S/C15H9NO3/c16-8-11-6-13(18)5-10-7-14(19-15(10)11)9-1-3-12(17)4-2-9/h1-7,17-18H
4260	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3
5775	151(KEGG)|148(DrugBank,KEGG)|147(KEGG)|152(KEGG)|150(DrugBank,KEGG)|146(KEGG)	InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
3035850	140(TTD)	InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
1700	760(DrugBank)	InChI=1S/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
46936847	50(DrugBank)	InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1-/t4-/m0/s1
5288814	4314(DrugBank)	InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
12035	95(DrugBank)|116443(DrugBank)|23657(DrugBank)|2904(DrugBank)|1147(DrugBank)|3551(DrugBank)|2937(DrugBank)|2903(DrugBank)|2902(DrugBank)|2906(DrugBank)	InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
16654980	5294(TTD)	InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
443600	64146(DrugBank)	InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1
63952	154(TTD)	InChI=1S/C21H24N2O4/c1-13(11-14-3-5-15(27-2)6-4-14)22-12-19(25)16-7-9-18(24)21-17(16)8-10-20(26)23-21/h3-10,13,19,22,24-25H,11-12H2,1-2H3,(H,23,26)/t13-,19+/m1/s1
46936534	2938(DrugBank)	InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m1/s1
5289232	3320(DrugBank)	InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
3033683	10841(DrugBank)	InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1
6476	8911(TTD)|8913(DrugBank,TTD)	InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3
5287438	8722(DrugBank)	InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1
3261	200959(DrugBank)|55879(DrugBank,KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2569(DrugBank)|2567(DrugBank,KEGG)|2563(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|2554(DrugBank,KEGG)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|2568(DrugBank,KEGG)|2558(DrugBank,KEGG)|2564(DrugBank,KEGG)	InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
2131	43(DrugBank,TTD)	InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2
444570	5972(DrugBank)	InChI=1S/C7H13NO/c1-7(2)5-4-6(9)8(7)3/h4-5H2,1-3H3
6918369	3360(KEGG)	InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,20H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b12-11+;2-1-
446506	43(DrugBank)	InChI=1S/C14H30O7S/c15-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22/h15,22H,1-14H2
3086654	1131(DrugBank)|1128(DrugBank)|1129(DrugBank)	InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11?,12-,13+,16+,17-;
5281072	3352(KEGG)|151(KEGG)|148(KEGG)|147(KEGG)|1813(KEGG)|3351(KEGG)|152(KEGG)|3355(KEGG)|3350(KEGG)|150(KEGG)|3354(KEGG)|146(KEGG)	InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1
3781	3269(KEGG)	InChI=1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3
11368987	2099(DrugBank)|10499(DrugBank)	InChI=1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H
447960	1017(DrugBank)	InChI=1S/C15H15N5OS/c1-9-13(22-15(16-2)18-9)12-7-8-17-14(20-12)19-10-3-5-11(21)6-4-10/h3-8,21H,1-2H3,(H,16,18)(H,17,19,20)
133005	6300(DrugBank)	InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-23-19(11-17)27-28-21(14-34-31(28)37)26-20-12-18(16-43-6-2)8-10-24(20)36-30(26)29(27)35(23)25-13-22(32(38)41-39-4)33(36,3)40-25/h7-12,22,25H,5-6,13-16H2,1-4H3,(H,34,37)/t22-,25+,33+/m1/s1
2120	231(DrugBank)	InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)
8784	462(TTD)	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)
5281091	4988(TTD)	InChI=1S/C29H41NO4.ClH/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28;/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3;1H/t20-,21-,24-,26?,27-,28+,29-;/m1./s1
44278361	2642(TTD)	InChI=1S/C153H225N43O49S/c1-72(2)52-97(133(226)176-96(47-51-246-11)132(225)184-104(60-115(159)209)143(236)196-123(78(10)203)151(244)245)179-137(230)103(58-83-64-167-89-29-19-18-28-87(83)89)183-131(224)95(43-46-114(158)208)177-148(241)120(74(5)6)194-141(234)101(54-79-24-14-12-15-25-79)182-138(231)105(61-117(211)212)185-130(223)94(42-45-113(157)207)171-124(217)75(7)170-127(220)91(31-22-49-165-152(160)161)172-128(221)92(32-23-50-166-153(162)163)174-146(239)110(69-199)191-140(233)107(63-119(215)216)186-134(227)98(53-73(3)4)178-135(228)99(56-81-33-37-85(204)38-34-81)180-129(222)90(30-20-21-48-154)173-145(238)109(68-198)190-136(229)100(57-82-35-39-86(205)40-36-82)181-139(232)106(62-118(213)214)187-147(240)111(70-200)192-150(243)122(77(9)202)195-142(235)102(55-80-26-16-13-17-27-80)188-149(242)121(76(8)201)193-116(210)66-168-126(219)93(41-44-112(156)206)175-144(237)108(67-197)189-125(218)88(155)59-84-65-164-71-169-84/h12-19,24-29,33-40,64-65,71-78,88,90-111,120-123,167,197-205H,20-23,30-32,41-63,66-70,154-155H2,1-11H3,(H2,156,206)(H2,157,207)(H2,158,208)(H2,159,209)(H,164,169)(H,168,219)(H,170,220)(H,171,217)(H,172,221)(H,173,238)(H,174,239)(H,175,237)(H,176,226)(H,177,241)(H,178,228)(H,179,230)(H,180,222)(H,181,232)(H,182,231)(H,183,224)(H,184,225)(H,185,223)(H,186,227)(H,187,240)(H,188,242)(H,189,218)(H,190,229)(H,191,233)(H,192,243)(H,193,210)(H,194,234)(H,195,235)(H,196,236)(H,211,212)(H,213,214)(H,215,216)(H,244,245)(H4,160,161,165)(H4,162,163,166)/t75-,76+,77+,78+,88-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,120-,121-,122-,123-/m0/s1
57340715	2915(TTD)	InChI=1S/C21H29N5O3/c1-3-13(2)28-21(27)18-11-15-10-16(9-8-14(15)12-22-18)29-19-7-5-4-6-17(19)20-23-25-26-24-20/h4-7,13-16,18,22H,3,8-12H2,1-2H3,(H,23,24,25,26)/t13?,14-,15+,16-,18-/m0/s1
6102788	3320(DrugBank)	InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,20-21,24H,2-6H2,1H3,(H,19,25)/b13-9-
46936380	6714(DrugBank)	InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m1/s1
46936376	11253(DrugBank)	InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-,13-/m0/s1
71300636	6755(TTD)|6751(TTD)|6753(TTD)|6752(TTD)	InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51?/m0/s1
7099	2147(DrugBank)	InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
6284	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C23H32N2O.HI/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H
4636	151(DrugBank)|148(DrugBank,KEGG)|147(DrugBank,KEGG)|152(DrugBank)|150(DrugBank)|146(DrugBank,KEGG)	InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)
46936296	6470(DrugBank)	InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17+,18-,19-/m1/s1
24244	1135(DrugBank,TTD)	InChI=1S/C40H48N2O6.2HI/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36;;/h9-14,21-24,31-32H,15-20H2,1-8H3;2*1H/q+2;;/p-2/t31-,32+;;/m0../s1
1507	5644(DrugBank)	InChI=1S/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)/p+1
1604	760(DrugBank)	InChI=1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)
7057884	6548(DrugBank)	InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1
9547919	5770(DrugBank)	InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1
46936494	4860(DrugBank)	InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9+,10-/m0/s1
25113172	6850(DrugBank)	InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
4592	1020(DrugBank)|983(DrugBank)|1017(DrugBank)|5594(DrugBank)	InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
5351489	2100(TTD)	InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/t14-,15-,16+,18+;/m1./s1
4369413	760(DrugBank)	InChI=1S/C16H14N6O3S/c17-9-13-1-5-15(6-2-13)22(21-11-19-20-12-21)10-14-3-7-16(8-4-14)25-26(18,23)24/h1-8,11-12H,10H2,(H2,18,23,24)
216322	554(KEGG)|552(KEGG)	InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H
4922	886(KEGG)|887(KEGG)	InChI=1S/C18H26N2O4/c1-3-12-20(13-4-2)18(24)15(10-11-16(21)22)19-17(23)14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3,(H,19,23)(H,21,22)
16842	4905(DrugBank)|56605(DrugBank)	InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3
23305354	10381(DrugBank)	InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17-,20-,21+,22-,24-,27+/m0/s1
10133	9971(DrugBank,KEGG)	InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
6336819	349565(DrugBank)|64802(DrugBank)	InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15+,16+,19+,20+/m0/s1
6443223	2147(TTD)|3817(TTD)|1511(TTD)|1991(TTD)	InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+
151166	5743(KEGG,TTD)	InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
79124	4151(DrugBank)	InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3
60678	1813(KEGG)|10280(KEGG)	InChI=1S/C16H23BrN2O3.ClH.H2O/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3;;/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20);1H;1H2/t11-;;/m0../s1
46937105	8722(DrugBank)	InChI=1S/C11H15NO/c1-9(13)11(12)8-7-10-5-3-2-4-6-10/h2-6,11H,7-8,12H2,1H3/t11-/m0/s1
9929425	7442(TTD)	InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
510684	5770(DrugBank)	InChI=1S/C24H21NO4/c26-22(15-23(27)24(28)29)20-12-7-13-21(14-20)25(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-14H,15-17H2,(H,28,29)
11740154	4846(DrugBank)	InChI=1S/C18H38N4S2/c1-23-17(19)21-15-13-11-9-7-5-3-4-6-8-10-12-14-16-22-18(20)24-2/h3-16H2,1-2H3,(H2,19,21)(H2,20,22)
16722836	3717(TTD)	InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
46936757	4047(DrugBank)	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29+,30+/m0/s1
449015	100(DrugBank)	InChI=1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1
16129690	774(KEGG,TTD)	InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-48-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(21-15-32-114-102(111)112)126-96(166)70-46-176-177-47-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)134-89(159)59(19-9-13-30-106)123-81(151)51(3)119-74(144)37-115-83(153)56(16-6-10-27-103)120-75(145)38-116-84(154)57(17-7-11-28-104)124-82(152)55(107)44-172-174-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)
68770	153(KEGG)	InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
11171679	1548(DrugBank)	InChI=1S/C12H14N2O/c1-14(2)9-11-5-6-12(15-11)10-4-3-7-13-8-10/h3-8H,9H2,1-2H3
64642	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C20H24N2O2.C6H12O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-5,7-11H,1H2,(H,12,13)/t13-,14?,19+,20-;2-,3-,4+,5-/m01/s1
443874	1636(KEGG)	InChI=1S/C23H28N2O5S2/c1-2-30-23(29)17(11-10-16-7-4-3-5-8-16)24-18-15-32-20(19-9-6-12-31-19)13-25(22(18)28)14-21(26)27/h3-9,12,17-18,20,24H,2,10-11,13-15H2,1H3,(H,26,27)/t17-,18-,20-/m0/s1
3410	154(DrugBank,KEGG)	InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)
119195	1814(TTD)	InChI=1S/C17H27NO2.ClH/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15;/h11-12,15H,5-10H2,1-4H3;1H
446274	760(DrugBank)	InChI=1S/C6H5F2NO2S/c7-4-2-1-3-5(8)6(4)12(9,10)11/h1-3H,(H2,9,10,11)
5494386	1508(DrugBank)	InChI=1S/C16H28N2O8/c1-5-8(3)12(15(23)24)18-14(22)13(9(4)19)17-11(21)7-10(20)16(25)26-6-2/h8-10,12-13,19-20H,5-7H2,1-4H3,(H,17,21)(H,18,22)(H,23,24)/t8-,9+,10-,12-,13-/m0/s1
9828952	5743(TTD)	InChI=1S/C24H25FN4O4/c1-24(23(30)29-10-12-31-13-11-29)14-32-22(33-15-24)21-27-19(16-2-4-18(25)5-3-16)20(28-21)17-6-8-26-9-7-17/h2-9,22H,10-15H2,1H3,(H,27,28)
188931	8911(TTD)|8913(TTD)	InChI=1S/C25H36N2O2S/c1-24(2,3)20-16-19(17-21(23(20)29)25(4,5)6)30-15-12-22(28)27(7)14-11-18-10-8-9-13-26-18/h8-10,13,16-17,29H,11-12,14-15H2,1-7H3
5403	154(DrugBank,KEGG,TTD)	InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3
180559	4057(DrugBank)|30814(DrugBank)	InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m1/s1
44093	4313(DrugBank)|4048(DrugBank)|4318(DrugBank)|1636(DrugBank,KEGG,TTD)	InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
46937007	5313(DrugBank)	InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4+,5-,6-/m1/s1
123619	5743(DrugBank,KEGG,TTD)	InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
5479530	55867(DrugBank)|9356(DrugBank)|6564(DrugBank)|9376(DrugBank)	InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
6018	1813(DrugBank)|6571(DrugBank,KEGG,TTD)	InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
183797	2147(KEGG)	InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1
4055	154807(DrugBank)|316(TTD)|2147(DrugBank)|2158(DrugBank)|4835(DrugBank)|8858(DrugBank)|79001(DrugBank)|2677(DrugBank)|1728(DrugBank)|5627(DrugBank)|632(DrugBank)|5624(DrugBank)|2159(DrugBank)|2155(DrugBank)	InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
667477	3269(TTD)	InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
45268539	5602(DrugBank)	InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,30H,13-15H2/b10-9+,27-23-
46937091	100(DrugBank)	InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1
5288064	2147(DrugBank)	InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1
46936357	1990(DrugBank)|1991(DrugBank)	InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1
445460	5916(DrugBank)	InChI=1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m0/s1
9844480	5319(TTD)	InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21?,22-/m0/s1
6604909	6536(TTD)	InChI=1S/C24H24FNO3/c1-26(17-24(27)28)16-15-23(20-7-11-21(25)12-8-20)29-22-13-9-19(10-14-22)18-5-3-2-4-6-18/h2-14,23H,15-17H2,1H3,(H,27,28)/t23-/m1/s1
54575456	5294(TTD)	InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
23725098	1234(KEGG)	InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m1/s1
854023	89832(DrugBank)	InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
6445533	3065(TTD)	InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
23724802	3356(KEGG)|1813(KEGG)	InChI=1S/C28H35ClN4O.2ClH/c29-23-11-12-25-22(20-23)10-9-21-6-1-2-7-24(21)32(25)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28;;/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34);2*1H
5287453	4129(DrugBank)	InChI=1S/C16H16/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+
16132446	2740(TTD)	InChI=1S/C171H269N51O53S2/c1-21-81(12)130(163(268)207-110(56-78(6)7)169(274)222-53-33-42-118(222)170(275)221-52-32-41-117(221)160(265)219-135(89(20)230)167(272)206-109(66-125(180)238)151(256)212-128(79(8)9)161(266)186-68-126(239)192-111(70-223)154(259)203-107(64-123(178)236)152(257)218-134(88(19)229)166(271)195-98(136(181)241)57-92-43-45-94(231)46-44-92)214-159(264)116-40-31-51-220(116)127(240)69-187-141(246)101(58-90-34-24-22-25-35-90)199-148(253)105(62-121(176)234)201-149(254)106(63-122(177)235)202-155(260)112(71-224)209-156(261)113(72-225)208-146(251)103(60-93-67-184-75-188-93)205-162(267)129(80(10)11)213-150(255)100(55-77(4)5)198-145(250)102(59-91-36-26-23-27-37-91)200-147(252)104(61-120(175)233)196-137(242)82(13)189-144(249)99(54-76(2)3)197-142(247)96(39-30-50-185-171(182)183)193-143(248)97(47-48-119(174)232)194-165(270)132(86(17)227)215-138(243)83(14)190-157(262)114(73-276)211-168(273)133(87(18)228)216-139(244)84(15)191-164(269)131(85(16)226)217-153(258)108(65-124(179)237)204-158(263)115(74-277)210-140(245)95(173)38-28-29-49-172/h22-27,34-37,43-46,67,75-89,95-118,128-135,223-231,276-277H,21,28-33,38-42,47-66,68-74,172-173H2,1-20H3,(H2,174,232)(H2,175,233)(H2,176,234)(H2,177,235)(H2,178,236)(H2,179,237)(H2,180,238)(H2,181,241)(H,184,188)(H,186,266)(H,187,246)(H,189,249)(H,190,262)(H,191,269)(H,192,239)(H,193,248)(H,194,270)(H,195,271)(H,196,242)(H,197,247)(H,198,250)(H,199,253)(H,200,252)(H,201,254)(H,202,260)(H,203,259)(H,204,263)(H,205,267)(H,206,272)(H,207,268)(H,208,251)(H,209,261)(H,210,245)(H,211,273)(H,212,256)(H,213,255)(H,214,264)(H,215,243)(H,216,244)(H,217,258)(H,218,257)(H,219,265)(H4,182,183,185)/t81-,82-,83-,84-,85+,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-,133-,134-,135-/m0/s1
26721	4985(DrugBank)|10206(DrugBank)|4988(DrugBank)|4986(DrugBank)|5443(DrugBank)|4987(DrugBank)	InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/t17?,18-,21?,22?,23-,24+,25?/m1/s1
46936284	5837(DrugBank)|231(DrugBank)|2821(DrugBank)|3098(DrugBank)	InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m0/s1
3821	3352(DrugBank)|6869(DrugBank)|4985(DrugBank)|3356(DrugBank)|116443(DrugBank)|1131(DrugBank)|1813(DrugBank)|4988(DrugBank)|2904(KEGG)|4986(DrugBank)|1133(DrugBank)|6530(DrugBank)|3351(DrugBank)|2905(KEGG)|1132(DrugBank)|3355(DrugBank)|3358(DrugBank)|1128(DrugBank)|3350(DrugBank)|2903(KEGG)|3354(DrugBank)|2902(KEGG)|3357(DrugBank)|2906(KEGG)|1129(DrugBank)	InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
10648	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C13H16N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13;/h1-2,4,6,12H,3,5,7-9H2,(H,14,15);1H
16129616	799(KEGG,TTD)	InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)
46937045	5170(DrugBank)	InChI=1S/C14H12N2O2/c1-8(11-3-2-6-15-11)13-10-7-9(17)4-5-12(10)16-14(13)18/h2-8,15,17H,1H3/t8-/m0/s1
23667301	2100(KEGG)|2099(DrugBank,KEGG)	InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1
5287799	1520(DrugBank)	InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
223253	2908(KEGG)	InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1
60785	3356(TTD)	InChI=1S/C23H24FN3O2S/c24-19-8-10-20(11-9-19)26-16-14-25(15-17-26)12-3-13-27-21-6-1-4-18-5-2-7-22(23(18)21)30(27,28)29/h1-2,4-11H,3,12-17H2
2537	8989(KEGG)	InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3
2267	3269(DrugBank,KEGG,TTD)	InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
24466	3176(DrugBank)|64146(TTD)|1719(TTD)	InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)
2724385	23439(KEGG)|483(KEGG)|477(KEGG)|480(KEGG)|481(KEGG)|476(KEGG)|482(KEGG)|478(KEGG)	InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
4369435	1111(DrugBank)	InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1
6438982	7421(DrugBank)	InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26+,27+,28+,30-/m1/s1
736407	8850(DrugBank)	InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+
3371	367(DrugBank)|5743(DrugBank,KEGG)|5742(DrugBank,KEGG)|8644(DrugBank)	InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
446758	5468(DrugBank)	InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
1682	7167(DrugBank)	InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)
10342059	3706(DrugBank)|9266(DrugBank)|29924(DrugBank)|3708(DrugBank)|6711(DrugBank)|5333(DrugBank)|5962(DrugBank)	InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4+,5+,6-/m1/s1
9576789	2908(TTD)	InChI=1S/C11H14N6/c12-10(13)8-3-1-2-7-6(8)4-5-9(7)16-17-11(14)15/h1-3H,4-5H2,(H3,12,13)(H4,14,15,17)/b16-9+
5388909	2100(DrugBank)|8648(DrugBank)	InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,17-18H,1H2/b15-9+
9826744	1268(TTD)|1813(TTD)|3350(TTD)	InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1
5702273	154(KEGG)	InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
24795111	1395(TTD)	InChI=1S/C32H47F5O3S.C21H20N4O3/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37;22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3;1-12H,13-14,22H2,(H,24,27)(H,25,26)/t22-,26-,27+,28+,29-,30+,41?;/m1./s1
1014	64100(DrugBank)|1401(DrugBank)	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
447638	5550(DrugBank)	InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1
445319	4846(DrugBank)	InChI=1S/C4H10N2S/c1-3(2)7-4(5)6/h3H,1-2H3,(H3,5,6)
447834	5742(DrugBank)	InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1
69602	25797(DrugBank)	InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
44134622	3783(TTD)|3778(TTD)	InChI=1S/C176H289N57O56S7/c1-81(2)58-106(149(264)213-110(62-91-67-192-80-198-91)152(267)215-112(64-127(184)246)156(271)231-135(85(8)240)170(285)219-114(69-234)157(272)200-96(36-25-54-193-174(186)187)139(254)197-68-129(248)199-97(32-17-21-50-177)140(255)222-120(75-291)162(277)208-105(49-57-296-11)148(263)214-111(63-126(183)245)153(268)203-98(33-18-22-51-178)141(256)201-100(35-20-24-53-180)144(259)223-119(74-290)161(276)205-102(38-27-56-195-176(190)191)145(260)224-121(76-292)164(279)211-107(60-89-39-41-92(243)42-40-89)150(265)221-118(73-238)173(288)289)210-143(258)101(37-26-55-194-175(188)189)202-146(261)103(44-46-125(182)244)207-163(278)123(78-294)227-168(283)133(83(5)6)229-160(275)117(72-237)217-151(266)109(61-90-66-196-95-31-16-15-30-93(90)95)212-165(280)122(77-293)225-147(262)104(45-48-131(251)252)206-142(257)99(34-19-23-52-179)204-158(273)115(70-235)220-171(286)136(86(9)241)233-172(287)137(87(10)242)232-166(281)124(79-295)226-159(274)116(71-236)218-167(282)132(82(3)4)228-155(270)113(65-128(185)247)216-169(284)134(84(7)239)230-154(269)108(59-88-28-13-12-14-29-88)209-138(253)94(181)43-47-130(249)250/h12-16,28-31,39-42,66,81-87,91,94,96-124,132-137,192,196,198,234-243,290-295H,17-27,32-38,43-65,67-80,177-181H2,1-11H3,(H2,182,244)(H2,183,245)(H2,184,246)(H2,185,247)(H,197,254)(H,199,248)(H,200,272)(H,201,256)(H,202,261)(H,203,268)(H,204,273)(H,205,276)(H,206,257)(H,207,278)(H,208,277)(H,209,253)(H,210,258)(H,211,279)(H,212,280)(H,213,264)(H,214,263)(H,215,267)(H,216,284)(H,217,266)(H,218,282)(H,219,285)(H,220,286)(H,221,265)(H,222,255)(H,223,259)(H,224,260)(H,225,262)(H,226,274)(H,227,283)(H,228,270)(H,229,275)(H,230,269)(H,231,271)(H,232,281)(H,233,287)(H,249,250)(H,251,252)(H,288,289)(H4,186,187,193)(H4,188,189,194)(H4,190,191,195)
2315	6559(DrugBank,KEGG,TTD)|6557(TTD)|760(DrugBank)|762(DrugBank)|3778(DrugBank)|759(DrugBank)	InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)
132706	185(DrugBank,TTD)	InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)
656668	775(KEGG)|779(KEGG)|776(KEGG)|778(KEGG)	InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1
676157	54363(DrugBank)	InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/t10-/m0/s1
5486971	9254(KEGG)|55799(KEGG)|93589(KEGG)|8911(TTD)|8913(TTD)|773(DrugBank)|781(KEGG)	InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
3973	5292(DrugBank)|5294(DrugBank,TTD)	InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
2444	3269(DrugBank,TTD)	InChI=1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3
33032	2898(DrugBank)|10157(DrugBank)|2746(DrugBank)|18(DrugBank)|2752(DrugBank)|587(DrugBank)|10841(DrugBank)|51166(DrugBank)|2806(DrugBank)|6512(DrugBank)|124454(DrugBank)|56267(DrugBank)|79751(DrugBank)|2897(DrugBank)|2744(DrugBank)|5198(DrugBank)|84706(DrugBank)|116443(DrugBank)|6507(DrugBank)|6511(DrugBank)|6505(DrugBank)|2890(DrugBank)|51557(DrugBank)|23549(DrugBank)|2356(DrugBank)|23657(DrugBank)|8833(DrugBank)|5832(DrugBank)|2571(DrugBank)|10404(DrugBank)|2893(DrugBank)|2918(DrugBank)|2904(DrugBank)|2900(DrugBank)|2058(DrugBank)|2677(DrugBank)|2875(DrugBank)|2346(DrugBank)|2901(DrugBank)|5188(DrugBank)|2028(DrugBank)|586(DrugBank)|440(DrugBank)|2905(DrugBank)|2899(DrugBank)|2805(DrugBank)|6898(DrugBank)|2747(DrugBank)|162417(DrugBank)|2892(DrugBank)|27165(DrugBank)|55191(DrugBank)|2730(DrugBank)|2891(DrugBank)|2911(DrugBank)|83733(DrugBank)|2903(DrugBank)|116444(DrugBank)|6506(DrugBank)|26873(DrugBank)|29968(DrugBank)|2729(DrugBank)|2902(DrugBank)|2894(DrugBank)|2572(DrugBank)|2917(DrugBank)|2895(DrugBank)|2914(DrugBank)|2906(DrugBank)	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
11954293	3352(KEGG)|3362(DrugBank)|151(DrugBank,KEGG)|148(DrugBank,KEGG)|153(DrugBank)|3356(DrugBank,KEGG)|147(KEGG)|1813(DrugBank,KEGG)|154(DrugBank)|1812(DrugBank)|3351(DrugBank,KEGG)|152(DrugBank,KEGG)|3361(DrugBank)|3355(KEGG)|3363(DrugBank)|3358(DrugBank,KEGG)|3274(DrugBank)|1815(DrugBank)|3350(DrugBank,KEGG)|1814(DrugBank)|150(DrugBank,KEGG)|3354(KEGG)|146(KEGG)|3357(DrugBank,KEGG)|3269(DrugBank)	InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
4290	760(DrugBank)	InChI=1S/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
24778473	7465(DrugBank)	InChI=1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)
5754	4843(TTD)|2908(DrugBank,KEGG)|301(DrugBank)	InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
6083	2180(DrugBank)|5565(DrugBank)|55902(DrugBank)|2203(DrugBank)|5562(DrugBank)|135(KEGG)|5292(DrugBank)|140(KEGG)|5836(DrugBank)|84532(DrugBank)|5564(DrugBank)|5144(DrugBank)|107(DrugBank)|3094(DrugBank)|5142(DrugBank)|136(KEGG)|134(KEGG)|1385(DrugBank)|132(DrugBank)	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
24083	775(DrugBank)|779(DrugBank)|783(DrugBank)|786(DrugBank)|782(DrugBank)|781(DrugBank)	InChI=1S/Mg.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
179344	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C17H16N2O3/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16/h2-9,16H,10H2,1H3,(H2,18,21)/t16-/m0/s1
5289428	1513(DrugBank)	InChI=1S/C7H13N3O2/c1-7(2,3)12-6(11)9-10(4)5-8/h1-4H3,(H,9,11)
10286159	2100(DrugBank)|2099(DrugBank)	InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1
5478883	249(TTD)	InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
104850	1268(DrugBank,KEGG,TTD)	InChI=1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
11149479	2099(DrugBank)|10499(DrugBank)	InChI=1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3
1175	5836(DrugBank)	InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
5429	135(DrugBank)|5142(DrugBank)|134(DrugBank)	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
67356	1813(KEGG)	InChI=1S/C22H26F3N3OS.2ClH/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;;/h1-2,4-7,16,29H,3,8-15H2;2*1H
406563	3791(KEGG)|5159(KEGG)|2324(KEGG)|2322(KEGG)|3815(KEGG)|673(KEGG)	InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)
25134248	2147(DrugBank)|5644(DrugBank)	InChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
441477	3553(TTD)	InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
4011	151(DrugBank)|148(DrugBank)|3356(DrugBank)|147(DrugBank)|1131(DrugBank)|1813(DrugBank)|1133(DrugBank)|6530(DrugBank,KEGG)|152(DrugBank)|1132(DrugBank)|3363(DrugBank)|3358(DrugBank)|1128(DrugBank)|150(DrugBank)|146(DrugBank)|1129(DrugBank)|3269(DrugBank)	InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
16040279	1803(DrugBank)	InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
5288033	7381(DrugBank)|29796(DrugBank)|4519(DrugBank)|1537(DrugBank)|7386(DrugBank)	InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,16H,2-7H2,1H3
10440987	5021(KEGG)	InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)
107423	2908(KEGG)	InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
9601217	1017(DrugBank)|890(DrugBank)	InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/t11-/m0/s1
443869	775(KEGG)|779(KEGG)|776(KEGG)|778(KEGG)	InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1
2384	5644(DrugBank)	InChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
41114	775(KEGG)|779(KEGG)|776(KEGG)|778(KEGG)	InChI=1S/C26H29N3O6.ClH/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19;/h5-12,15,24,27H,13-14,16H2,1-4H3;1H
774282	10863(DrugBank)	InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1
6440651	153(KEGG)	InChI=1S/2C15H25NO3.C4H4O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
1337	4846(DrugBank)	InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)
54677971	5743(KEGG)|5742(KEGG)	InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)
9864	760(DrugBank)	InChI=1S/CH2N2/c2-1-3/h2H2
5327110	5566(DrugBank)|5569(DrugBank)	InChI=1S/C21H22ClN3O3S/c22-17-6-4-15(5-7-17)14-28-19-10-18(24-13-19)12-25-29(26,27)21-3-1-2-16-11-23-9-8-20(16)21/h1-9,11,18-19,24-25H,10,12-14H2/t18-,19+/m0/s1
6918710	1017(DrugBank)|890(DrugBank)	InChI=1S/C13H12N6/c1-2-12-10(8-16-19(12)15-6-1)11-5-7-14-13(18-11)17-9-3-4-9/h1-2,5-9H,3-4H2,(H,14,17,18)
37264	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C20H29N5O6/c1-20(2,27)11-31-19(26)25-8-6-24(7-9-25)18-22-14-12(17(21)23-18)10-13(28-3)15(29-4)16(14)30-5/h10,27H,6-9,11H2,1-5H3,(H2,21,22,23)
9543521	5599(DrugBank)|9479(DrugBank)	InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
6215	866(TTD)|2908(DrugBank,KEGG)	InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1
6324670	7084(DrugBank)|7083(DrugBank)	InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1
5282451	3156(KEGG)	InChI=1S/2C25H24FNO4.Ca/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;/h2*1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31);/q;;+2/p-2/b2*12-11+;/t2*18-,19-;/m11./s1
213022	7298(TTD)	InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1
4369497	3791(DrugBank)	InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)
447508	5644(DrugBank)	InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)
60838	116447(DrugBank)|7150(DrugBank,KEGG,TTD)	InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1
11069133	760(DrugBank)	InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
10095005	2908(KEGG)	InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,31H,6-7,9,11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1
9543437	1432(DrugBank)	InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1
23925	3040(TTD)|3039(TTD)|3043(TTD)	InChI=1S/Fe
20279	54107(DrugBank)|6241(DrugBank)|6240(DrugBank)|4860(DrugBank)|5422(DrugBank)|50484(DrugBank)|100(TTD)|56655(DrugBank)|5427(DrugBank)|5426(DrugBank)	InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
6420121	2053(DrugBank)	InChI=1S/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)
3599	5319(TTD)	InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3
5311	10013(DrugBank,KEGG)|55869(DrugBank)|3065(DrugBank,KEGG,TTD)|3066(DrugBank,KEGG)|8841(DrugBank,KEGG)	InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
440104	197021(DrugBank)	InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1
9888340	2948(DrugBank)	InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t13-,14+/m0/s1
2082	10383(DrugBank)|7846(DrugBank)|203068(TTD)	InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
42627562	5566(DrugBank)|5569(DrugBank)	InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1
5487301	3356(DrugBank)|3358(DrugBank)|3360(DrugBank)|3357(DrugBank)	InChI=1S/C16H23N5O/c1-2-3-4-7-18-16(17)21-20-10-13-9-19-15-6-5-12(11-22)8-14(13)15/h5-6,8-10,20,22H,2-4,7,11H2,1H3,(H3,17,18,21)/b13-10+
46937035	4069(DrugBank)	InChI=1S/C15H20O4/c16-10-3-1-2-6-14(12-18)7-4-8-15(13-19)9-5-11-17/h6,8,10-13H,1-5,7,9H2/b14-6+,15-8+
54723875	5743(KEGG)|5742(KEGG)	InChI=1S/5C42H70O35.2C15H13N3O4S/c5*43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;2*1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h5*8-63H,1-7H2;2*2-9,19H,1H3,(H,16,17,20)/t5*8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-;;/m11111../s1
4449	148(DrugBank)|6531(DrugBank)|3356(DrugBank,KEGG)|147(DrugBank)|6530(DrugBank)|3358(DrugBank,KEGG,TTD)|3350(DrugBank)|150(DrugBank)|6532(DrugBank)	InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3
10518	2898(DrugBank)|2556(DrugBank)|2559(DrugBank)|89832(DrugBank)|1137(DrugBank)|2555(DrugBank)|2557(DrugBank)|1139(DrugBank)|2554(DrugBank)|2891(DrugBank)|2558(DrugBank)	InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
10152654	1513(TTD)	InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1
6279	5241(KEGG,TTD)	InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
2471	6557(DrugBank,KEGG,TTD)|1080(DrugBank)|6560(DrugBank)|6558(DrugBank,KEGG)|57468(DrugBank)	InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
446998	1719(DrugBank)	InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+1
1045	4953(DrugBank)|262(DrugBank)	InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
6852140	2160(DrugBank)	InChI=1S/C19H17N3O2/c1-11-14(5-3-7-17(11)23)19(24)22-16-6-2-4-12-8-9-13(18(20)21)10-15(12)16/h2-10,23H,1H3,(H3,20,21)(H,22,24)
5881	55879(DrugBank)|2556(DrugBank)|2559(DrugBank)|8856(DrugBank)|2561(DrugBank)|2565(DrugBank)|116443(DrugBank)|2567(DrugBank)|10280(DrugBank)|2100(DrugBank)|2904(DrugBank)|2563(DrugBank)|367(KEGG)|9970(DrugBank)|2555(DrugBank)|2099(DrugBank)|2557(DrugBank)|3292(DrugBank)|2905(DrugBank)|6820(DrugBank)|2554(DrugBank)|2562(DrugBank)|2560(DrugBank)|2566(DrugBank)|2568(DrugBank)|6822(DrugBank)|2903(DrugBank)|2558(DrugBank)|116444(DrugBank)|2564(DrugBank)|2902(DrugBank)|5465(DrugBank)|2906(DrugBank)	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
10184665	154(TTD)	InChI=1S/C24H33Cl2NO5/c25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1
441207	23439(KEGG)|483(KEGG)|477(KEGG)|480(KEGG)|481(KEGG)|476(DrugBank,KEGG)|482(KEGG)|478(KEGG)	InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
5746425	7371(DrugBank)	InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
9912992	1909(TTD)	InChI=1S/C23H21N5O5S/c1-15-8-9-19(25-14-15)34(29,30)28-22-20(33-18-7-5-4-6-17(18)31-2)23(32-3)27-21(26-22)16-10-12-24-13-11-16/h4-14H,1-3H3,(H,26,27,28)
5338317	5743(KEGG)|5742(KEGG)	InChI=1S/C13H18O2.Na/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1
4634717	1990(DrugBank)	InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
205131	1803(DrugBank)	InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2
4680	5153(KEGG)|5143(KEGG)|5136(KEGG)|10846(DrugBank,KEGG)|5141(KEGG)|8654(TTD)|5151(KEGG)|50940(KEGG)|5137(KEGG)|5139(KEGG)|5144(KEGG)|27115(KEGG)|8622(KEGG)|5142(DrugBank,KEGG)|5138(KEGG)|5140(KEGG)|5150(KEGG)	InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
5311076	1135(TTD)	InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2/t39-,40+,57?,58?;;
91725	8912(KEGG)|775(KEGG)|779(KEGG)|3741(KEGG)|3752(KEGG)|3757(KEGG)|3762(KEGG)|3767(KEGG)|776(KEGG)|8911(KEGG)|3768(KEGG)|3760(KEGG)|778(KEGG)|8913(KEGG)|3764(KEGG)|3784(KEGG)	InChI=1S/C24H34N2O.ClH.H2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22;;/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3;1H;1H2
445951	1017(DrugBank)	InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1
46937077	2147(DrugBank)	InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13-,14-,17-,19-/m1/s1
65937	886(DrugBank,TTD)	InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)/t18-/m1/s1
6102596	5644(DrugBank)	InChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,25-26H,2-3,5,7H2,1H3,(H3,23,24)/b21-12+/t11-,17-/m1/s1
46936262	5170(DrugBank)	InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18+,25-,27+,28-/m1/s1
6102762	5164(DrugBank)	InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1
46936658	5837(DrugBank)	InChI=1S/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m0/s1
6857719	2160(DrugBank)	InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1
159596	64146(DrugBank)	InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1
16129704	2147(DrugBank,KEGG,TTD)	InChI=1S/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1
9865528	155(KEGG,TTD)	InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1
165151	1841(DrugBank)	InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
24808499	5770(DrugBank)	InChI=1S/C22H18BrF2O4P/c23-20-14-15(11-12-19(20)22(24,25)30(27,28)29)13-18(16-7-3-1-4-8-16)21(26)17-9-5-2-6-10-17/h1-12,14,18H,13H2,(H2,27,28,29)/t18-/m1/s1
164509	2890(DrugBank)|2893(DrugBank)|2892(DrugBank)|2891(DrugBank)	InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1
5282452	3156(TTD)	InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1
23675004	2908(KEGG)	InChI=1S/C28H32O9S.Na/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36;/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36);/q;+1/p-1/t20-,21-,22-,24+,26-,27-,28-;/m0./s1
444718	6147(DrugBank)|4809(DrugBank)|6167(DrugBank)|6138(DrugBank)|23521(DrugBank)|51187(DrugBank)|9349(DrugBank)|1357(DrugBank)|6135(DrugBank)|140801(DrugBank)|51121(DrugBank)|6122(DrugBank)|6143(DrugBank)|6132(DrugBank)	InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1
5311068	151(KEGG)|152(KEGG)|150(KEGG)	InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
24180585	1803(DrugBank)	InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1
441289	1131(DrugBank)|1135(DrugBank)|1129(DrugBank)	InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
56339	6323(KEGG)|6331(DrugBank,KEGG,TTD)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)
11656518	5894(TTD)	InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
10465168	3938(DrugBank)	InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5+/m1/s1
5289223	5745(KEGG)|5746(KEGG)	InChI=1S/C10H14NO7P/c11-8(10(13)14)4-6-1-2-9(7(3-6)5-12)18-19(15,16)17/h1-3,8,12H,4-5,11H2,(H,13,14)(H2,15,16,17)/t8-/m0/s1
8617	567(DrugBank)	InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
441406	2908(KEGG)	InChI=1S/C21H31O8P.2Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H2,26,27,28);;/q;2*+1/p-2/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1
11675645	3832(DrugBank)	InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
3675	18(DrugBank)|4129(DrugBank,KEGG,TTD)|84706(DrugBank)|8639(DrugBank)|2875(DrugBank)|4128(DrugBank,KEGG)	InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
10343728	2147(DrugBank)|2159(DrugBank)	InChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
6307	6559(DrugBank,KEGG)|6557(DrugBank)|760(DrugBank)|6558(DrugBank)|759(DrugBank)	InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)
31728	154(KEGG)	InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/m0./s1
1881	200895(DrugBank)	InChI=1S/C15H19N5/c1-3-9(4-2)20-8-7-10-12(20)6-5-11-13(10)14(16)19-15(17)18-11/h5-9H,3-4H2,1-2H3,(H4,16,17,18,19)
5833	8912(DrugBank)|9254(DrugBank)|785(DrugBank)|55799(DrugBank)|775(DrugBank)|779(DrugBank)|5241(DrugBank)|783(DrugBank)|776(DrugBank)|8911(DrugBank)|367(DrugBank)|778(DrugBank)|6462(DrugBank)|1585(DrugBank)|786(DrugBank)|784(DrugBank)|774(DrugBank)|4306(DrugBank,KEGG)|8913(DrugBank)|2908(DrugBank)|773(DrugBank)|782(DrugBank)|781(DrugBank)	InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
16750071	367(DrugBank)	InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)
2375	367(DrugBank,KEGG,TTD)	InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
11597698	6531(DrugBank,KEGG)|147(DrugBank,TTD)|6530(KEGG)	InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/t12-,14-/m0/s1
46174104	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C9H13NO2.C4H6O6/c1-10-6-9(12)7-3-2-4-8(11)5-7;5-1(3(7)8)2(6)4(9)10/h2-5,9-12H,6H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m11/s1
16147	2908(KEGG)	InChI=1S/C24H32FO9P.2Na/c1-20(2)33-19-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15,25)17(27)11-22(16,4)24(19,34-20)18(28)12-32-35(29,30)31;;/h7-9,15-17,19,27H,5-6,10-12H2,1-4H3,(H2,29,30,31);;/q;2*+1/p-2/t15-,16-,17-,19+,21-,22-,23-,24+;;/m0../s1
441347	9177(KEGG)|1813(KEGG)|285242(KEGG)|170572(KEGG)|200909(KEGG)|3360(KEGG)|3359(KEGG)	InChI=1S/C14H22ClN3O2.ClH.H2O/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3;;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H;1H2
82153	2908(DrugBank,TTD)	InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
443940	151(DrugBank)|148(DrugBank)|153(DrugBank)|147(DrugBank)|154(DrugBank)|5053(DrugBank)|152(DrugBank)|150(DrugBank)|155(DrugBank)|146(DrugBank)	InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m1/s1
159	5739(TTD)	InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)
6604595	1813(KEGG,TTD)	InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-
24752844	1803(DrugBank)	InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1
5282340	1394(TTD)	InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1
46936781	3074(DrugBank)	InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5+,6-,7-,8+/m0/s1
10359290	7155(TTD)|7153(TTD)	InChI=1S/C20H26O4/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,16,21,24H,8-9H2,1-5H3
5494440	2147(DrugBank)	InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1
12219	4151(DrugBank)	InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3
24997615	6524(KEGG)	InChI=1S/2C24H25FO5S.H2O/c2*1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14;/h2*2-10,19,21-24,26-29H,11-12H2,1H3;1H2/t2*19-,21-,22+,23-,24+;/m11./s1
192711	2902(DrugBank)	InChI=1S/C16H18ClN3S2/c1-20(11-5-4-6-12(9-11)21-2)16(18)19-15-10-13(22-3)7-8-14(15)17/h4-10H,1-3H3,(H2,18,19)
37720	2249(DrugBank)|2246(DrugBank)|2247(DrugBank)|2263(TTD)	InChI=1S/C10H18O21S4/c11-3-1-26-10(8(31-35(22,23)24)5(3)28-32(13,14)15)27-4-2-25-9(12)7(30-34(19,20)21)6(4)29-33(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1
6327654	590(DrugBank)	InChI=1S/C4H10O3P/c1-3-6-8(5)7-4-2/h3-4H2,1-2H3/q+1
5745206	4547(DrugBank,TTD)	InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/t30-,33-/m0/s1
445481	2159(DrugBank)	InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1
25011731	2050(DrugBank)	InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)
68791	6241(DrugBank)|6240(DrugBank)	InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)
6450551	3791(TTD)|1435(TTD)	InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
10915062	6714(DrugBank)	InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
3748	4129(KEGG)|4128(KEGG)	InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)
46937083	1956(DrugBank)	InChI=1S/C20H21N5O3S/c21-16(20(27)28)11-29-9-8-18(26)24-14-6-7-17-15(10-14)19(23-12-22-17)25-13-4-2-1-3-5-13/h1-7,10,12,16H,8-9,11,21H2,(H,24,26)(H,27,28)(H,22,23,25)/t16-/m0/s1
3083544	154(DrugBank,TTD)	InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1
11560224	367(DrugBank)	InChI=1S/C14H9F9N2O/c15-12(16,17)5-25(6-13(18,19)20)7-1-2-10-8(3-7)9(14(21,22)23)4-11(26)24-10/h1-4H,5-6H2,(H,24,26)
23667619	7068(KEGG)|7067(KEGG)	InChI=1S/C15H11I4NO4.Na.H2O/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;;/h1-2,4-5,12,21H,3,20H2,(H,22,23);;1H2/q;+1;/p-1/t12-;;/m0../s1
24905152	6714(DrugBank)	InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21)
46233427	10855(TTD)	InChI=1S/C30H53O77PS16.15Na/c31-108(32,33)82-1-6-14(99-116(55,56)57)20(102-119(64,65)66)25(106-123(76,77)78)29(87-6)94-17-12(97-114(49,50)51)8(3-84-110(37,38)39)89-27(23(17)104-121(70,71)72)92-16-11(96-113(46,47)48)7(2-83-109(34,35)36)88-26(22(16)103-120(67,68)69)93-18-13(98-115(52,53)54)9(4-85-111(40,41)42)90-28(24(18)105-122(73,74)75)95-21-19(101-118(61,62)63)15(100-117(58,59)60)10(5-86-112(43,44)45)91-30(21)107-124(79,80)81;;;;;;;;;;;;;;;/h6-30H,1-5H2,(H2,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81);;;;;;;;;;;;;;;/q;15*+1/p-18/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30-;;;;;;;;;;;;;;;/m1.............../s1
13752005	5241(DrugBank)	InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15-
25113124	7177(DrugBank)	InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+
44112	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3
5815	151(KEGG)|148(KEGG)|153(KEGG)|147(KEGG)|154(KEGG)|152(KEGG)|150(KEGG)|155(KEGG)|146(KEGG)	InChI=1S/C9H13NO3.C4H6O6/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;5-1(3(7)8)2(6)4(9)10/h2-4,9-13H,5H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t9-;1-,2-/m01/s1
10401956	6714(DrugBank)	InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)
880	5319(DrugBank)	InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
13314	55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|2567(KEGG)|2563(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2568(KEGG)|2558(KEGG)|2564(KEGG)	InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
2164	2898(DrugBank)|55879(KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(KEGG)|2565(KEGG)|89832(DrugBank)|2567(KEGG)|2563(KEGG)|1137(DrugBank)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|1139(DrugBank)|2554(DrugBank,KEGG,TTD)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2891(DrugBank)|2568(KEGG)|2558(DrugBank,KEGG)|2564(KEGG)	InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
440776	7389(DrugBank)	InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
5396	7155(TTD)|7153(TTD)	InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3
83898	1131(KEGG)|1128(KEGG)	InChI=1S/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/m1/s1
16058630	231(DrugBank)	InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
5493302	4988(KEGG)	InChI=1S/C18H23NO3.H3O4P/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-5(2,3)4/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3;(H3,1,2,3,4)/t11-,12+,13-,17-,18-;/m0./s1
5311102	6714(TTD)	InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1
13126	4306(DrugBank)	InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3
6918834	1019(TTD)|983(TTD)|1017(TTD)	InChI=1S/C23H20F2N6/c1-3-26-9-14-10-27-11-17(12(14)2)13-4-5-19-16(6-13)21(31-30-19)23-28-20-8-15(24)7-18(25)22(20)29-23/h4-8,10-11,26,30-31H,3,9H2,1-2H3/b23-21+
5311167	2908(KEGG)	InChI=1S/C22H27ClF2O4/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13-,14-,16-,17-,19-,20-,21-,22-/m0/s1
84815	10988(DrugBank)	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
46936709	1118(DrugBank)	InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4+,5-,6-,7-/m0/s1
11197931	2100(DrugBank)|2099(DrugBank)	InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1
20055008	2908(KEGG)	InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,15-17,19,23,25,27H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1
62933	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/2C13H24N4O3S.H2O/c2*1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;/h2*10,14,18H,4-9H2,1-3H3;1H2/t2*10-;/m00./s1
91274	6529(KEGG)	InChI=1S/C20H25NO2S2.ClH/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23;/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23);1H/t16-;/m1./s1
11596613	1394(TTD)	InChI=1S/C22H26N6O2/c1-7-18(22-24-15(5)27-30-22)25-19-11-13(3)23-21-20(14(4)26-28(19)21)17-9-8-16(29-6)10-12(17)2/h8-11,18,25H,7H2,1-6H3/t18-/m0/s1
77991	590(DrugBank,KEGG)|43(DrugBank,KEGG,TTD)	InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
10004545	2847(TTD)	InChI=1S/C26H33F3N2O2/c1-16-20-15-31(12-10-25(24(32)33)8-3-2-4-9-25)11-7-17(20)13-22-23(16)19-14-18(26(27,28)29)5-6-21(19)30-22/h5-6,14,16-17,20,30H,2-4,7-13,15H2,1H3,(H,32,33)/t16-,17-,20-/m1/s1
5288998	55662(DrugBank)	InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1
2585	151(DrugBank)|148(DrugBank,KEGG)|6401(DrugBank)|3757(DrugBank)|7422(DrugBank)|153(DrugBank,KEGG)|4879(DrugBank)|7412(DrugBank)|147(DrugBank,KEGG)|154(DrugBank,KEGG)|3091(DrugBank)|4718(DrugBank)|152(DrugBank)|2697(DrugBank)|150(DrugBank)|155(KEGG)|146(DrugBank,KEGG)	InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
6101904	2683(DrugBank)|54963(DrugBank)|360203(DrugBank)|3669(DrugBank)|11157(DrugBank)	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
23663404	5739(KEGG)	InChI=1S/C24H30O5.Na/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28;/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28);/q;+1/p-1/b13-12+;/t15?,17-,19+,20+,21-,23-;/m0./s1
445841	1017(DrugBank)	InChI=1S/C19H22N6O2/c26-18-11-4-1-5-13(17(11)15-7-3-9-25(15)18)21-19(27)22-16-10-14(23-24-16)12-6-2-8-20-12/h1,4-5,10,12,15,20H,2-3,6-9H2,(H3,21,22,23,24,27)/t12-,15-/m0/s1
4440	3352(DrugBank,KEGG)|3351(DrugBank,KEGG,TTD)|3355(DrugBank,KEGG)|3350(DrugBank,KEGG)|3354(KEGG)	InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3
23724531	2475(KEGG,TTD)	InChI=1S/C53H84NO14P/c1-32-18-14-13-15-19-33(2)44(63-8)30-40-23-21-38(7)53(61,67-40)50(58)51(59)54-25-17-16-20-41(54)52(60)66-45(35(4)28-39-22-24-43(46(29-39)64-9)68-69(11,12)62)31-42(55)34(3)27-37(6)48(57)49(65-10)47(56)36(5)26-32/h13-15,18-19,27,32,34-36,38-41,43-46,48-49,57,61H,16-17,20-26,28-31H2,1-12H3/b15-13+,18-14+,33-19+,37-27+/t32-,34-,35-,36-,38-,39+,40?,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
445018	4314(DrugBank)	InChI=1S/C19H21N3O6S/c1-28-15-7-9-16(10-8-15)29(26,27)22-13-21(12-14-5-3-2-4-6-14)18(23)11-17(22)19(24)20-25/h2-10,17,25H,11-13H2,1H3,(H,20,24)/t17-/m1/s1
9800580	5739(TTD)	InChI=1S/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16?,17?,18-,19?,21-/m1/s1
9547940	5644(DrugBank)	InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-8-11-6-7-12(16(17)18)9-14(11)19-15/h2-9,19H,1H3,(H3,17,18)
6096886	5594(DrugBank)	InChI=1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,18-19H,1-2H3/b15-12-
23675769	5153(KEGG)|5143(KEGG)|5136(KEGG)|10846(KEGG)|135(KEGG)|5141(KEGG)|5151(KEGG)|50940(KEGG)|5137(KEGG)|5139(KEGG)|5144(KEGG)|27115(KEGG)|8622(KEGG)|5142(KEGG)|134(KEGG)|5138(KEGG)|5140(KEGG)|5150(KEGG)	InChI=1S/C7H8N4O2.C2H4O2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2(3)4;/h3H,1-2H3,(H,8,9);1H3,(H,3,4);/q;;+1/p-1
2378	1595(TTD)|1555(DrugBank)	InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H
668	226(DrugBank)|229(DrugBank)|7167(DrugBank)	InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
49867926	5294(TTD)|2475(TTD)	InChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)
25077649	2798(DrugBank,KEGG,TTD)	InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)
774	3269(TTD)	InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
216235	1909(DrugBank,KEGG,TTD)|1910(DrugBank,KEGG)	InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
65355	4830(DrugBank)	InChI=1S/C10H15N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h2-4,7-8H,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
445354	5915(KEGG)|5916(KEGG)|5914(KEGG)	InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
3463	4023(TTD)|5465(DrugBank,KEGG)	InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
207841	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C19H29NO.ClH/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20;/h1,3-4,9-10,18,21H,2,5-8,11-16H2;1H
636397	7155(KEGG)|7153(KEGG)	InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21-,22-,31+,32-/m0/s1
10456828	3320(DrugBank)	InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,26,29H,2,7-10,13H2,1H3,(H,25,30)/b22-16-
4601	6336(DrugBank)|116443(DrugBank)|6530(DrugBank)|116444(DrugBank)|2902(DrugBank)|2906(DrugBank)|3269(DrugBank)	InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3
439260	151(DrugBank,KEGG)|148(DrugBank,KEGG)|153(DrugBank,KEGG)|147(DrugBank,KEGG)|154(DrugBank,KEGG)|5053(DrugBank)|6570(DrugBank)|152(DrugBank,KEGG)|150(DrugBank,KEGG)|155(DrugBank,KEGG)|146(DrugBank,KEGG)|6571(DrugBank)	InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m0/s1
5289474	509(DrugBank)|498(DrugBank)|506(DrugBank)	InChI=1S/C13H27N3/c1-11(2)9-12(14)10-16-8-4-7-15-6-3-5-13(15)16/h11-13H,3-10,14H2,1-2H3/t12-,13+/m0/s1
22297	148(DrugBank)|6571(DrugBank)	InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3
68613	5021(KEGG)	InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36?/m0/s1
9604655	1241(TTD)	InChI=1S/C33H34N2O5.C2H6/c1-4-38-32(37)35-23-34-28-12-18-31(19-13-28)40-22-25-7-5-6-24(20-25)21-39-30-16-10-27(11-17-30)33(2,3)26-8-14-29(36)15-9-26;1-2/h5-20,23,36H,4,21-22H2,1-3H3,(H,34,35,37);1-2H3
11963546	5972(DrugBank)	InChI=1S/C25H31N5O/c1-3-20-23(24(26)29-25(27)28-20)19-11-10-18-12-13-21(17-8-5-4-6-9-17)30(22(18)16-19)14-7-15-31-2/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H4,26,27,28,29)/t21-/m0/s1
8969	3352(DrugBank)|151(DrugBank,KEGG)|3767(DrugBank)|3356(DrugBank)|3770(DrugBank)|3768(DrugBank)|1813(DrugBank)|3351(DrugBank)|3758(DrugBank)|3772(DrugBank)|3766(DrugBank)|152(DrugBank,KEGG)|3358(DrugBank)|3350(DrugBank)|1814(DrugBank)|150(DrugBank,KEGG)|3764(DrugBank)|3357(DrugBank)	InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
14219	5563(KEGG)|5562(KEGG)	InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H
2309	153(KEGG)|154(KEGG)|155(KEGG)	InChI=1S/C16H21NO4/c1-10(2)17-8-13(19)9-20-14-6-4-5-12-7-15(11(3)18)21-16(12)14/h4-7,10,13,17,19H,8-9H2,1-3H3
46937158	1017(DrugBank)	InChI=1S/C18H14FN5/c19-15-6-2-1-5-14(15)16-12-24-9-8-21-18(24)17(23-16)22-11-13-4-3-7-20-10-13/h1-10,12H,11H2,(H,22,23)
11552706	1432(TTD)	InChI=1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)
3959	4985(TTD)	InChI=1S/C22H32Cl2N2O4/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28)/p-1
688272	1813(KEGG)|1814(KEGG)	InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1
50599	4860(DrugBank)	InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
9949848	5241(KEGG)	InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1
46936187	27034(DrugBank)	InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17+,18-,19+,23+/m0/s1
444303	54363(DrugBank)	
46936891	5320(DrugBank)	InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m0/s1
54384	3269(KEGG)	InChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23?,25?,26-;/m1./s1
5282416	154(KEGG)	InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+
5702160	3274(DrugBank,KEGG,TTD)	InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
6047	1816(DrugBank,KEGG)|1813(DrugBank,KEGG)|1812(DrugBank,KEGG)|1815(DrugBank,KEGG)|1814(DrugBank,KEGG)	InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
24768537	1357(DrugBank)	InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
9953769	6347(TTD)|729230(TTD)	InChI=1S/C25H27N3O3/c1-17-8-9-22-20(16-17)25(31-24(29)27-22)11-14-28(15-12-25)13-10-21-18(2)30-23(26-21)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,27,29)
446073	2664(DrugBank)	InChI=1S/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3/b18-7+,19-15+,20-14+
9824562	367(DrugBank)	InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
3034285	7381(DrugBank)|29796(DrugBank)|7385(DrugBank)|7388(DrugBank)|4519(DrugBank)|10975(DrugBank)|1537(DrugBank)|7386(DrugBank)|27089(DrugBank)|7384(DrugBank)	InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+
5210	6531(DrugBank,KEGG)|6530(DrugBank,KEGG)|6532(DrugBank,KEGG)	InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3
5923	151(KEGG)|148(KEGG)|153(KEGG)|147(KEGG)|154(KEGG)|152(KEGG)|150(KEGG)|155(KEGG)|146(KEGG)	InChI=1S/C8H11NO3.ClH/c9-4-8(12)5-1-2-6(10)7(11)3-5;/h1-3,8,10-12H,4,9H2;1H
23661697	1803(DrugBank)	InChI=1S/C17H17F6N5O/c1-8-15-25-16(17(21,22)23)26-28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18/h5,7-8,10H,2-4,6,24H2,1H3/t8-,10-/m1/s1
6540267	2159(DrugBank)	InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)
1714	1432(DrugBank)	InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)
68841	5837(DrugBank)|5967(DrugBank)|6010(DrugBank)|4087(DrugBank)|1080(DrugBank)|5292(DrugBank)|5836(DrugBank)|5566(DrugBank)|6317(DrugBank)|5588(DrugBank)|9344(DrugBank)|3749(DrugBank)|5170(DrugBank)	InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
5288708	1017(DrugBank)	InChI=1S/C16H15N3O3S/c1-17-23(21,22)12-8-6-11(7-9-12)18-10-14-13-4-2-3-5-15(13)19-16(14)20/h2-10,17-18H,1H3,(H,19,20)/b14-10-
5289613	4282(DrugBank)	InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
6102822	2203(DrugBank)	InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)
8631	1909(DrugBank)|1645(DrugBank)	InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
46936643	6035(DrugBank)	InChI=1S/C19H25N8O10P/c20-12-1-2-26(19(31)23-12)14-4-9(10(5-28)35-14)37-38(32,33)34-6-11-8(29)3-13(36-11)27-7-22-15-16(27)24-18(21)25-17(15)30/h1-2,7-11,13-14,28-29H,3-6H2,(H,32,33)(H2,20,23,31)(H3,21,24,25,30)/t8-,9-,10+,11+,13-,14-/m1/s1
60814	4988(KEGG)	InChI=1S/C20H28N2O5.ClH/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2;/h5-9H,4,10-15H2,1-3H3;1H
44141871	10846(DrugBank)	InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
44462760	673(KEGG,TTD)	InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
6409	126(DrugBank)|3265(DrugBank)	InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
94371	367(KEGG)	InChI=1S/C30H48O3/c1-3-4-5-6-7-8-9-10-11-12-29(32)33-28-18-17-27-26-15-13-22-21-23(31)14-16-24(22)25(26)19-20-30(27,28)2/h21,24-28H,3-20H2,1-2H3/t24-,25+,26+,27-,28-,30-/m0/s1
448249	4311(DrugBank)	InChI=1S/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1
17755052	5294(TTD)	InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)
119192	4923(TTD)	InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
4236	6531(DrugBank)|147(DrugBank)	InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
441334	154(KEGG)	InChI=1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)
446154	3156(DrugBank)	InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1
46106	208(TTD)|5294(TTD)|207(TTD)|10000(TTD)	InChI=1S/C10H14N2O2.ClH/c1-11-10(13)14-9-6-4-5-8(7-9)12(2)3;/h4-7H,1-3H3,(H,11,13);1H
44152182	3818(KEGG,TTD)	InChI=1S/C305H442N88O91S8/c1-16-152(5)241-295(478)377-195(124-168-80-82-172(398)83-81-168)252(435)334-137-227(404)333-138-228(405)345-214-143-487-491-147-218-291(474)351-179(73-47-107-327-301(315)316)255(438)341-154(7)245(428)339-155(8)249(432)379-210(127-171-136-326-150-338-171)299(482)393-113-53-79-221(393)294(477)361-181(75-49-109-329-303(319)320)260(443)372-203(125-169-134-332-175-69-40-39-68-173(169)175)277(460)370-198(119-163-58-29-20-30-59-163)274(457)369-199(120-164-60-31-21-32-61-164)275(458)375-207(130-226(314)403)284(467)389-242(153(6)17-2)296(479)378-202(123-167-66-37-24-38-67-167)283(466)390-243(159(12)396)297(480)362-182(76-50-110-330-304(321)322)258(441)353-186(86-94-223(311)400)267(450)383-217(290(473)359-188(89-98-234(414)415)263(446)354-189(90-99-235(416)417)265(448)368-201(282(465)388-241)122-166-64-35-23-36-65-166)146-490-489-145-216(384-268(451)191(92-101-237(420)421)355-262(445)187(88-97-233(412)413)357-271(454)194(116-151(3)4)366-285(468)212(141-394)381-266(449)190(91-100-236(418)419)358-273(456)197(118-162-56-27-19-28-57-162)367-259(442)180(74-48-108-328-302(317)318)349-280(463)206(129-225(313)402)374-264(447)185(85-93-222(310)399)356-279(462)205(128-224(312)401)344-229(406)139-335-251(434)184(352-288(214)471)87-96-232(410)411)289(472)350-178(72-43-46-106-308)256(439)347-177(71-42-45-105-307)257(440)360-193(103-115-486-15)270(453)385-219(292(475)391-244(160(13)397)298(481)363-183(77-51-111-331-305(323)324)261(444)380-211(300(483)484)133-240(426)427)148-492-488-144-215(386-276(459)200(121-165-62-33-22-34-63-165)371-286(469)213(142-395)382-278(461)204(126-170-135-325-149-337-170)373-269(452)192(102-114-485-14)346-246(429)156(9)340-250(433)174(309)84-95-231(408)409)287(470)343-158(11)247(430)364-196(117-161-54-25-18-26-55-161)272(455)348-176(70-41-44-104-306)254(437)342-157(10)248(431)365-209(132-239(424)425)281(464)376-208(131-238(422)423)253(436)336-140-230(407)392-112-52-78-220(392)293(476)387-218/h18-40,54-69,80-83,134-136,149-160,174,176-221,241-244,332,394-398H,16-17,41-53,70-79,84-133,137-148,306-309H2,1-15H3,(H2,310,399)(H2,311,400)(H2,312,401)(H2,313,402)(H2,314,403)(H,325,337)(H,326,338)(H,333,404)(H,334,435)(H,335,434)(H,336,436)(H,339,428)(H,340,433)(H,341,438)(H,342,437)(H,343,470)(H,344,406)(H,345,405)(H,346,429)(H,347,439)(H,348,455)(H,349,463)(H,350,472)(H,351,474)(H,352,471)(H,353,441)(H,354,446)(H,355,445)(H,356,462)(H,357,454)(H,358,456)(H,359,473)(H,360,440)(H,361,477)(H,362,480)(H,363,481)(H,364,430)(H,365,431)(H,366,468)(H,367,442)(H,368,448)(H,369,457)(H,370,460)(H,371,469)(H,372,443)(H,373,452)(H,374,447)(H,375,458)(H,376,464)(H,377,478)(H,378,479)(H,379,432)(H,380,444)(H,381,449)(H,382,461)(H,383,450)(H,384,451)(H,385,453)(H,386,459)(H,387,476)(H,388,465)(H,389,467)(H,390,466)(H,391,475)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,420,421)(H,422,423)(H,424,425)(H,426,427)(H,483,484)(H4,315,316,327)(H4,317,318,328)(H4,319,320,329)(H4,321,322,330)(H4,323,324,331)/t152-,153-,154-,155-,156-,157-,158-,159-,160-,174-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,191-,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,241-,242-,243-,244-/m0/s1
5284409	148(KEGG)|153(KEGG)|147(KEGG)|154(KEGG)|155(KEGG)|146(KEGG)	InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1
4615	240(KEGG)|3269(KEGG,TTD)	InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
68238	1728(DrugBank)	InChI=1S/C10H12O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h1-4H3
54892	1636(DrugBank,KEGG,TTD)	InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/t17-,21-,22-/m0/s1
24916788	3326(DrugBank)	InChI=1S/C17H19ClO5/c18-16-12-9-11(19)7-5-3-1-2-4-6-8-23-17(22)15(12)13(20)10-14(16)21/h2,4,10,20-21H,1,3,5-9H2/b4-2+
23645578	1017(DrugBank)	InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)
5289258	8722(DrugBank)	InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1
3033860	55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|2567(KEGG)|2563(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2568(KEGG)|2558(KEGG)|2564(KEGG)	InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3/b19-14-
447735	5328(DrugBank)	InChI=1S/C24H24N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14H,9-10H2,1-2H3,(H3,25,26)(H,28,29)
3182	5143(DrugBank)|135(DrugBank)|5141(DrugBank,TTD)|5144(DrugBank)|27115(DrugBank)|5142(DrugBank)|134(DrugBank)|5150(DrugBank)	InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
46936841	10007(DrugBank)	InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/t4-,5-,6+,7-,8-/m1/s1
942	1588(DrugBank)|57053(DrugBank)|55584(DrugBank)|1142(DrugBank)|89832(DrugBank)|1135(DrugBank)|1137(DrugBank)|1138(DrugBank)|1139(DrugBank)|8973(DrugBank)|1136(DrugBank)|1141(DrugBank)|1103(DrugBank)|1143(DrugBank)	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3
5326866	1432(DrugBank)	InChI=1S/C20H22ClN5O2/c1-20(2,3)17-10-18(26-25-17)24-19(27)23-14-6-7-16(21)13(9-14)12-28-15-5-4-8-22-11-15/h4-11H,12H2,1-3H3,(H3,23,24,25,26,27)
3038505	4311(DrugBank,TTD)	InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)/t24-,25+/m1/s1
56972142	1111(TTD)	InChI=1S/C17H19FN4O2S.ClH/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12;/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24);1H/t12-;/m0./s1
175540	153(KEGG)	InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)/t12-/m0/s1
16752	2908(KEGG)	InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1
23652731	7357(KEGG)	InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1
9906942	1137(KEGG)|1141(KEGG)	InChI=1S/C13H13N3.C4H6O6/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1;5-1(3(7)8)2(6)4(9)10/h1-2,4-5,8-9,14H,3,6-7H2;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
2369	153(DrugBank,KEGG,TTD)|154(DrugBank)	InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
24771867	6790(TTD)	InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
112362	5743(KEGG)|5742(KEGG)	InChI=1S/2C19H20N2O2.Ca/c2*1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;/h2*4-13,22H,2-3,14H2,1H3;/q;;+2/p-2
42113	4535(DrugBank)|55879(DrugBank)|3736(DrugBank)|2556(DrugBank)|2559(DrugBank)|2561(DrugBank)|2565(DrugBank)|2890(DrugBank)|2567(DrugBank)|2563(DrugBank)|2555(DrugBank)|2557(DrugBank)|2741(DrugBank)|513(DrugBank)|2554(DrugBank)|2562(DrugBank)|2560(DrugBank)|2566(DrugBank)|2568(DrugBank)|2558(DrugBank)|2564(DrugBank)|27032(DrugBank)	InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H
13810	4988(KEGG)	InChI=1S/C22H28N2O.C6H8O7/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-12,21H,2,13-18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
190	32(DrugBank)|6733(DrugBank)|4507(DrugBank)|52(DrugBank)|353(DrugBank)|55825(DrugBank)	InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
2816	55879(KEGG)|2556(KEGG)|2559(KEGG)|2561(KEGG)|2565(KEGG)|2567(KEGG)|2563(KEGG)|2555(KEGG)|2557(KEGG)|2554(KEGG)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2568(KEGG)|2558(KEGG)|2564(KEGG)	InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
9827599	154(KEGG)	InChI=1S/C24H28N2O3.C4H4O4/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;5-3(6)1-2-4(7)8/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-;/m0./s1
63044	2908(KEGG)	InChI=1S/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3/t27-,30+,31+,32+,35+,36+,37+,38+/m1/s1
46936235	5837(DrugBank)	InChI=1S/C8H13N3O7/c9-11-6(16)8(10-7(11)17)5(15)4(14)3(13)2(1-12)18-8/h2-5,12-15H,1,9H2,(H,10,17)/t2-,3-,4+,5-,8-/m1/s1
3036289	7124(TTD)	InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
11669698	5837(DrugBank)	InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1
16224058	1459(DrugBank)	InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
1808	417(DrugBank)	InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
17754054	1017(DrugBank)	InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1
71301	153(DrugBank,KEGG,TTD)|154(DrugBank)	InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2
12358607	4988(KEGG)	InChI=1S/C18H21NO3.ClH/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;/h3,6,11-12,17H,4-5,7-9H2,1-2H3;1H/t11-,12+,17-,18-;/m0./s1
2802	55879(DrugBank,KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|706(DrugBank)|2567(DrugBank,KEGG)|2563(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|2554(DrugBank,KEGG)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2568(DrugBank,KEGG)|2558(DrugBank,KEGG)|2564(DrugBank,KEGG)	InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
5464092	4985(KEGG)|4988(KEGG)|4986(KEGG)	InChI=1S/C19H21NO4.ClH/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;/h2-4,14,17,21,23H,1,5-10H2;1H/t14-,17+,18+,19-;/m1./s1
24180719	673(DrugBank)	InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
16122596	1803(DrugBank)	InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13?,14-,15?,16-/m0/s1
6440459	153(KEGG)	InChI=1S/2C16H25N3O5.C4H4O4/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h2*1-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+
156321	1813(KEGG)	InChI=1S/C31H41BrFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3
20055086	2908(KEGG)	InChI=1S/C28H39FO6/c1-16-11-20-19-8-7-17-12-18(30)9-10-25(17,5)27(19,29)21(31)13-26(20,6)28(16,34)22(32)15-35-23(33)14-24(2,3)4/h9-10,12,16,19-21,31,34H,7-8,11,13-15H2,1-6H3/t16-,19+,20+,21+,25+,26+,27+,28+/m1/s1
5353307	3249(DrugBank)|5644(DrugBank)	InChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,17-18H,(H3,15,16)/b14-9-
8249	5563(KEGG)|5562(DrugBank,KEGG)|3764(DrugBank)	InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)
6918225	7155(TTD)|7153(TTD)	InChI=1S/C28H36N2O7.2ClH/c1-29(2)8-9-30(3)7-6-17-18-12-21-22(37-15-36-21)13-19(18)25(26-20(17)14-35-28(26)32)16-10-23(33-4)27(31)24(11-16)34-5;;/h10-13,17,20,25-26,31H,6-9,14-15H2,1-5H3;2*1H/t17-,20-,25-,26+;;/m1../s1
24864077	1017(DrugBank)	InChI=1S/C12H11FN4O2/c1-7(18)15-10-6-14-17-11(10)12(19)16-9-4-2-8(13)3-5-9/h2-6H,1H3,(H,14,17)(H,15,18)(H,16,19)
4583	7155(TTD)|7153(DrugBank,TTD)	InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)
63006	2908(TTD)	InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21-,22+,23-,24-,25+/m0/s1
148124	10382(KEGG)|4133(DrugBank)|4134(DrugBank)|8856(DrugBank)|596(DrugBank)|347733(KEGG)|10383(KEGG)|84617(KEGG)|347688(KEGG)|203068(KEGG)|4137(DrugBank)|7280(KEGG)|56604(KEGG)|10381(KEGG)|81027(DrugBank,KEGG)	InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
197712	1909(TTD)	InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)
5326885	5837(DrugBank)	InChI=1S/C18H15Cl3N2O5/c19-10-3-5-12(13(20)8-10)17(26)23-18(27)22-15-6-4-11(9-14(15)21)28-7-1-2-16(24)25/h3-6,8-9H,1-2,7H2,(H,24,25)(H2,22,23,26,27)
119182	6241(KEGG)|6240(DrugBank,KEGG)|5422(DrugBank)|50484(KEGG)	InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1
24875302	5468(DrugBank)	InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1
4369432	1111(DrugBank)	InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3
446833	1511(DrugBank)	InChI=1S/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/t22-/m1/s1
3342298	4322(DrugBank)	InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
70693545	1234(TTD)	InChI=1S/C29H39BrN4O2/c1-6-36-31-28(24-7-9-26(30)10-8-24)25-12-16-33(17-13-25)29(5)14-19-32(20-15-29)22(3)27-21(2)11-18-34(35)23(27)4/h7-11,18,25H,3,6,12-17,19-20H2,1-2,4-5H3/b31-28+
46936366	6035(DrugBank)	InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7+,10+/m0/s1
444028	820(TTD)	InChI=1S/C27H43NO8.ClH/c1-10-24(5)15-18(31)27(33)25(6)17(30)11-13-23(3,4)21(25)20(35-19(32)12-14-28(8)9)22(34-16(2)29)26(27,7)36-24;/h10,17,20-22,30,33H,1,11-15H2,2-9H3;1H/t17-,20-,21-,22-,24-,25-,26+,27-;/m0./s1
10345214	846(TTD)	InChI=1S/C25H31F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,20,28-29H,7-10,13-15H2,1-2H3,(H,30,31)/t20-/m1/s1
10221335	4843(DrugBank)	InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)
46937013	5501(DrugBank)	InChI=1S/C46H71N7O12/c1-24(2)21-35-44(60)52-38(46(63)64)28(6)40(56)47-29(7)41(57)49-33(18-17-25(3)22-26(4)36(65-11)23-32-15-13-12-14-16-32)27(5)39(55)50-34(45(61)62)19-20-37(54)53(10)31(9)43(59)48-30(8)42(58)51-35/h12-16,24-31,33,35-36,38H,17-23H2,1-11H3,(H,47,56)(H,48,59)(H,49,57)(H,51,58)(H,52,60)(H,61,62)(H,63,64)/t25-,26+,27+,28+,29+,30-,31+,33+,35+,36+,38-/m1/s1
6461	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C21H26NO3.BrH/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H/q+1;/p-1
15602701	6790(DrugBank)	InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)
657298	7173(DrugBank,KEGG,TTD)|1734(KEGG)|1733(KEGG,TTD)	InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)
10174090	367(DrugBank)	InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1
46936595	1431(DrugBank)	InChI=1S/C23H37FN7O18P3/c1-23(2,17(34)20(35)27-6-4-13(32)26-5-3-11(24)22(36)37)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(33)21(47-12)31-10-30-14-18(25)28-9-29-19(14)31/h9-12,15-17,21,33-34H,3-8H2,1-2H3,(H,26,32)(H,27,35)(H,36,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t11-,12-,15+,16-,17-,21+/m0/s1
4205	151(KEGG)|148(DrugBank)|6531(DrugBank)|9177(KEGG)|153(DrugBank)|3356(DrugBank,KEGG)|11255(DrugBank)|147(DrugBank)|1816(DrugBank)|1813(DrugBank)|154(DrugBank)|285242(KEGG)|4986(DrugBank)|6530(DrugBank)|1812(DrugBank)|170572(KEGG)|152(DrugBank,KEGG)|200909(KEGG)|3363(DrugBank)|3358(DrugBank,KEGG,TTD)|1814(DrugBank)|150(DrugBank,KEGG)|6532(DrugBank)|146(DrugBank)|3357(DrugBank,KEGG)|3359(DrugBank,KEGG)|3269(DrugBank)	InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
638034	5915(KEGG)|5916(KEGG)|5914(KEGG)	InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+
16129681	6754(KEGG)|6755(KEGG)|6751(KEGG)|6753(KEGG)|6752(KEGG)	InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)
9878	2908(DrugBank,KEGG,TTD)	InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
4064	55879(DrugBank,KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2567(DrugBank,KEGG)|2563(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|2554(DrugBank,KEGG,TTD)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2568(DrugBank,KEGG)|2558(DrugBank,KEGG)|2564(DrugBank,KEGG)	InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
4775	3065(TTD)	InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
4162	55879(DrugBank)|2556(DrugBank)|2559(DrugBank)|2561(DrugBank)|2565(DrugBank)|2567(DrugBank)|2563(DrugBank)|2555(DrugBank)|2557(DrugBank)|2554(DrugBank,TTD)|2562(DrugBank)|2560(DrugBank)|2566(DrugBank)|2568(DrugBank)|2558(DrugBank)|2564(DrugBank)	InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)
446242	760(DrugBank)	InChI=1S/C14H11F3N2O3S/c15-11-5-8(6-12(16)13(11)17)7-19-14(20)9-1-3-10(4-2-9)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)
2481	2898(DrugBank)|55879(DrugBank)|2556(DrugBank)|2559(DrugBank)|2561(DrugBank)|2565(DrugBank)|89832(DrugBank)|2567(DrugBank)|2563(DrugBank)|1137(DrugBank)|2555(DrugBank)|2557(DrugBank)|1139(DrugBank)|2554(DrugBank,TTD)|2562(DrugBank)|2560(DrugBank)|2566(DrugBank)|2891(DrugBank)|2568(DrugBank)|2558(DrugBank)|2564(DrugBank)	InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
445756	5644(DrugBank)	InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)
11206370	4124(DrugBank)	InChI=1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6-/m1/s1
24892823	367(DrugBank)	InChI=1S/C18H14IN3O3/c1-18(24,11-25-15-6-2-12(9-20)3-7-15)17(23)22-14-5-4-13(10-21)16(19)8-14/h2-8,24H,11H2,1H3,(H,22,23)/t18-/m0/s1
3922	6257(DrugBank)|5914(TTD)	InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)
10178705	7155(TTD)|7153(TTD)	InChI=1S/C19H21ClFN3O3/c20-15-16-12(18(25)13(19(26)27)9-24(16)11-4-5-11)7-14(21)17(15)23-6-2-1-3-10(22)8-23/h7,9-11H,1-6,8,22H2,(H,26,27)/t10-/m1/s1
33887	476(DrugBank,TTD)	InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)
65340	1816(KEGG)|1813(KEGG)|1812(KEGG)|1815(KEGG)|1814(KEGG)	InChI=1S/C8H11NO2.ClH/c9-4-3-6-1-2-7(10)8(11)5-6;/h1-2,5,10-11H,3-4,9H2;1H
3032790	5743(KEGG)|5742(KEGG)	InChI=1S/2C9H8O4.Al.H2O/c2*1-6(10)13-8-5-3-2-4-7(8)9(11)12;;/h2*2-5H,1H3,(H,11,12);;1H2/q;;+3;/p-3
15107208	18(DrugBank)	InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2-
4999	200959(DrugBank)|55879(DrugBank,KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(DrugBank,KEGG)|2565(DrugBank,KEGG)|2569(DrugBank)|2567(DrugBank,KEGG)|2563(DrugBank,KEGG)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|2554(DrugBank,KEGG,TTD)|2562(DrugBank,KEGG)|2560(DrugBank,KEGG)|2566(DrugBank,KEGG)|2570(DrugBank)|2568(DrugBank,KEGG)|2558(DrugBank,KEGG)|2564(DrugBank,KEGG)	InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
6014	3269(KEGG)	InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H
2723754	43(KEGG)	InChI=1S/C13H14N2.ClH/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;/h1,3,5,7H,2,4,6,8H2,(H2,14,15);1H
11840933	1520(DrugBank)	InChI=1S/C20H22F4N4O4S/c21-13-3-1-12(2-4-13)17(20(22,23)24)27-15(18(30)28-19(11-25)7-8-19)10-33(31,32)9-14-5-6-16(29)26-14/h1-4,14-15,17,27H,5-10H2,(H,26,29)(H,28,30)/t14-,15-,17-/m0/s1
210332	9212(DrugBank)|3619(DrugBank)	InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
657237	100(TTD)	InChI=1S/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6+,9-/m1/s1
100594	5143(TTD)|5141(TTD)|5144(TTD)|5142(TTD)	InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1
46936365	4522(DrugBank)	InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m1/s1
15942655	2152(DrugBank)|2155(DrugBank)	InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
4746	1376(DrugBank,KEGG)|775(KEGG)|779(KEGG)|776(KEGG)|1374(DrugBank,KEGG,TTD)|126129(KEGG)|778(KEGG)|1375(KEGG,TTD)	InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2
23724979	3356(KEGG)|1813(KEGG)	InChI=1S/C39H57FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-36(45)47-34-17-16-24-44-38(34)41-29(2)32(39(44)46)23-27-43-25-21-30(22-26-43)37-33-20-19-31(40)28-35(33)48-42-37/h19-20,28,30,34H,3-18,21-27H2,1-2H3/t34-/m1/s1
2809	55879(DrugBank)|2556(DrugBank)|2559(DrugBank)|2561(DrugBank)|2565(DrugBank)|706(DrugBank)|2567(DrugBank)|2563(DrugBank)|2555(DrugBank)|2557(DrugBank)|2554(DrugBank)|2562(DrugBank)|2560(DrugBank)|2566(DrugBank)|2568(DrugBank)|2558(DrugBank)|2564(DrugBank)	InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
9642	6608(DrugBank)|866(TTD)|2908(DrugBank,KEGG)	InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1
56952026	4193(TTD)	InChI=1S/C37H46Cl2N4O4S/c1-8-47-32-25-28(35(2,3)4)13-18-31(32)33-40-36(5,26-9-14-29(38)15-10-26)37(6,27-11-16-30(39)17-12-27)43(33)34(44)42-21-19-41(20-22-42)23-24-48(7,45)46/h9-18,25H,8,19-24H2,1-7H3/t36-,37+/m0/s1
5353853	1595(TTD)	InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/b24-18+
11560787	83464(TTD)	InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
21467	6323(KEGG)|6331(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C11H17NO.ClH/c1-8-5-4-6-9(2)11(8)13-7-10(3)12;/h4-6,10H,7,12H2,1-3H3;1H
75846	1548(DrugBank)	InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H
165339	718(DrugBank)|2938(DrugBank)|5375(DrugBank)|39(DrugBank)|2950(DrugBank)	InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
34632	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C22H25N3O4S.ClH/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24;/h3-8,15H,2,9-14H2,1H3,(H,23,27);1H
46937117	5292(DrugBank)	InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1
3478	5468(DrugBank)|3766(TTD)|6833(DrugBank,KEGG)	InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)
9549295	3791(TTD)	InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)
3600	240(TTD)	InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3/p+1
23695838	5739(KEGG)	InChI=1S/C20H32O5.Na/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22;/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24);/q;+1/p-1/b11-10+,15-8?;/t14-,16+,17+,18+,19-;/m0./s1
9804326	3356(TTD)|1813(TTD)	InChI=1S/C26H30F2N2O/c27-23-9-5-20(6-10-23)26(21-7-11-24(28)12-8-21)22-13-18-29(19-14-22)15-3-4-25(31)30-16-1-2-17-30/h5-12H,1-4,13-19H2
5526	5340(KEGG,TTD)	InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)
4032	1135(DrugBank)	InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3
12597	4170(TTD)|596(TTD)|598(TTD)	InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1
10450624	231(DrugBank)	InChI=1S/C14H10ClN3O4S/c15-8-1-2-10-9(5-8)16-11(23-10)6-18-12(19)3-4-17(14(18)22)7-13(20)21/h1-5H,6-7H2,(H,20,21)
6914613	5566(DrugBank)|5569(DrugBank)	InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1
126569	2891(DrugBank)	InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1
56603737	1232(TTD)	InChI=1S/C29H31FN4O3/c1-20-3-2-11-34(37)28(20)29(36)33-13-8-21(9-14-33)16-27(35)31-26-10-12-32(19-26)18-22-4-5-24-17-25(30)7-6-23(24)15-22/h2-7,11,15-17,26H,8-10,12-14,18-19H2,1H3,(H,31,35)
5281068	3269(KEGG)	InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
10302451	27(TTD)|6714(TTD)|25(TTD)	InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)
167166	1813(KEGG)	InChI=1S/C20H25N3S.2C3H4O4/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23;2*4-2(5)1-3(6)7/h2-5,7-10H,6,11-16H2,1H3;2*1H2,(H,4,5)(H,6,7)
448890	142(DrugBank)	InChI=1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)
9053	2908(KEGG)	InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1
3191	3269(KEGG)	InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
11495704	1803(DrugBank)	InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14?,15?,16-,19-,20-/m0/s1
25113617	2147(DrugBank)	InChI=1S/C19H28N4O2/c1-13(2)5-10-17(24)23-11-3-4-16(23)19(25)22-12-14-6-8-15(9-7-14)18(20)21/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,20,21)(H,22,25)/t16-/m0/s1
447229	1719(DrugBank)	InChI=1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)
44224160	2475(TTD)	InChI=1S/C21H22N6O3/c1-30-15-4-2-3-13-9-14(25-16(13)15)17-18-19(22)23-10-24-27(18)20(26-17)11-5-7-12(8-6-11)21(28)29/h2-4,9-12H,5-8,22H2,1H3,(H,23,24)(H,28,29)/b17-14-
3306	148(KEGG)|147(KEGG)|146(KEGG)	InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3
9865858	3350(TTD)|1814(TTD)	InChI=1S/C22H27ClN2O3/c1-26-20-5-3-2-4-19(20)25-10-8-16(9-11-25)13-24-14-18-15-27-21-7-6-17(23)12-22(21)28-18/h2-7,12,16,18,24H,8-11,13-15H2,1H3
46936519	7372(DrugBank)	InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7+,8+/m0/s1
2747	6323(KEGG)|6331(KEGG)|6334(KEGG)|6329(KEGG)|6326(KEGG)|6328(KEGG)|6335(KEGG)	InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)
86418	89832(DrugBank)	InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
5281065	3757(KEGG)	InChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
127150	6530(KEGG)	InChI=1S/C19H23NO3.CH4O3S/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4)/t18-,19-;/m1./s1
446676	4317(DrugBank)	InChI=1S/C12H24N2O/c13-11-9-7-5-3-1-2-4-6-8-10-14-12(11)15/h11H,1-10,13H2,(H,14,15)/t11-/m0/s1
855908	135(TTD)	InChI=1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
9848253	6916(TTD)	InChI=1S/C19H18BrClN4O2.ClH/c20-16-17(23-12-14-3-1-9-22-11-14)19(25-24-18(16)26)27-10-2-4-13-5-7-15(21)8-6-13;/h1,3,5-9,11H,2,4,10,12H2,(H2,23,24,26);1H
4470378	5644(DrugBank)	InChI=1S/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)/p+1
9568614	495(KEGG)|496(KEGG)	InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)/t24-/m0/s1
44144378	1719(DrugBank)	InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1
60734	2548(TTD)	InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1
5288016	1017(DrugBank)	InChI=1S/C19H19F3N4/c1-18(2,3)26-16-14-10-12(11-5-4-6-13(23)9-11)7-8-15(14)24-17(25-16)19(20,21)22/h4-10H,23H2,1-3H3,(H,24,25,26)
10976469	6010(DrugBank)|5567(DrugBank)|6790(DrugBank)|6282(DrugBank)|5566(DrugBank)|5588(DrugBank)|1022(DrugBank)|5594(DrugBank)|6300(DrugBank)	InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m0/s1
941361	8912(DrugBank,KEGG,TTD)|805(DrugBank)|808(DrugBank)|8911(DrugBank,KEGG)|801(DrugBank)|8913(DrugBank,KEGG)|3269(DrugBank)	InChI=1S/C26H26F2N2/c27-24-12-8-22(9-13-24)26(23-10-14-25(28)15-11-23)30-19-17-29(18-20-30)16-4-7-21-5-2-1-3-6-21/h1-15,26H,16-20H2/b7-4+
24941254	5467(DrugBank)	InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)
24905142	6714(DrugBank)	InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22)
3034148	2100(KEGG)|2099(KEGG)	InChI=1S/C18H22O8P2.4Na/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24;;;;/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/b18-17+;;;;
2294	2898(DrugBank)|55879(KEGG)|2556(DrugBank,KEGG)|2559(DrugBank,KEGG)|2561(KEGG)|2565(KEGG)|89832(DrugBank)|2567(KEGG)|2563(KEGG)|1137(DrugBank)|2555(DrugBank,KEGG)|2557(DrugBank,KEGG)|1139(DrugBank)|2554(DrugBank,KEGG,TTD)|2562(KEGG)|2560(KEGG)|2566(KEGG)|2891(DrugBank)|2568(KEGG)|2558(DrugBank,KEGG)|2564(KEGG)	InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
46936585	6035(DrugBank)	InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6+,7+,8+/m0/s1
9866893	2847(TTD)	InChI=1S/C19H24BrN3O3/c1-24-16-6-4-14(12-17(16)25-2)13-22-8-10-23(11-9-22)18-7-5-15(20)19(21-18)26-3/h4-7,12H,8-11,13H2,1-3H3
74190	590(DrugBank)	InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
1369	6278(DrugBank)	InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
443928	2908(KEGG)	InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1
158798	3269(KEGG,TTD)	InChI=1S/C17H19N3.H3O4P/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;1-5(2,3)4/h1-10H,11-14H2,(H,18,19);(H3,1,2,3,4)
25715	3356(KEGG)|3358(KEGG)|3357(KEGG)|3269(KEGG)	InChI=1S/C19H25N3O2S2.CH4O3S/c1-14(20(2)3)13-22-16-8-6-7-9-18(16)25-19-11-10-15(12-17(19)22)26(23,24)21(4)5;1-5(2,3)4/h6-12,14H,13H2,1-5H3;1H3,(H,2,3,4)
2520	3747(KEGG)|785(DrugBank)|775(DrugBank,KEGG)|779(DrugBank,KEGG)|3743(KEGG)|3757(DrugBank)|3767(DrugBank)|6331(DrugBank)|783(DrugBank)|776(DrugBank,KEGG)|3738(KEGG)|8911(DrugBank,TTD)|778(DrugBank,KEGG)|3763(KEGG)|3744(KEGG)|784(DrugBank)|774(DrugBank)|8913(DrugBank,TTD)|773(DrugBank)|782(DrugBank)|6532(DrugBank)	InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
62891	4313(DrugBank)|1277(DrugBank)	InChI=1S/C16H17BrClN3O3/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14/h5-6,8,14-15,19,23H,1-4,7H2/t14?,15-/m1/s1
5328940	27(TTD)|6714(KEGG,TTD)|25(KEGG,TTD)	InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
56603712	2346(TTD)	InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(12)13-11/h4,11-12H,1-3H2,(H,7,8)(H,9,10)
86480	203611(KEGG)|8912(KEGG)|18(KEGG)|10013(KEGG)|55869(KEGG)|9085(KEGG)|3065(KEGG)|3066(KEGG)|83933(KEGG)|51564(KEGG)|253175(KEGG)|8911(KEGG)|8841(KEGG)|10014(KEGG)|9759(KEGG)|9734(KEGG)|8913(KEGG)|9426(KEGG)	InChI=1S/2C8H16O2.Ca/c2*1-3-5-7(6-4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
5278	6524(TTD)	InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
5287703	1728(DrugBank)	InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21?/m1/s1
25181321	2932(DrugBank)	InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
1829	5770(DrugBank)	InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)
449190	5142(DrugBank)	InChI=1S/C14H19NO4/c1-4-7-18-12-8-10(5-6-11(12)17-3)14(2)9-15-13(16)19-14/h5-6,8H,4,7,9H2,1-3H3,(H,15,16)/t14-/m0/s1
3698	5139(DrugBank,KEGG)|5142(DrugBank)|7124(DrugBank)|5140(KEGG)	InChI=1S/C10H9N3O/c11-9-5-8(6-13-10(9)14)7-1-3-12-4-2-7/h1-6H,11H2,(H,13,14)
5803	7068(DrugBank,KEGG)|7067(KEGG)	InChI=1S/C14H9I3O4/c15-9-6-8(1-2-12(9)18)21-14-10(16)3-7(4-11(14)17)5-13(19)20/h1-4,6,18H,5H2,(H,19,20)
1548942	7442(KEGG)	InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6-
446871	5770(DrugBank)	InChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1
656697	4988(KEGG)|4986(KEGG)	InChI=1S/C19H27NO.C3H6O3/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19;1-2(4)3(5)6/h5-7,12,14,18,21H,8-11H2,1-4H3;2,4H,1H3,(H,5,6)/t14-,18+,19+;/m0./s1
3854666	1813(TTD)|1814(TTD)	InChI=1S/C13H10BrN3O4/c14-9-3-1-2-4-10(9)15-13(19)16-11-6-5-8(17(20)21)7-12(11)18/h1-7,18H,(H2,15,16,19)
5281040	10800(DrugBank,KEGG,TTD)|240(DrugBank)	InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
60657	153(TTD)	InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/t17-/m0/s1
11710963	1803(DrugBank)	InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1
160024	231(TTD)	InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
4197	5139(DrugBank,KEGG,TTD)|5140(KEGG)	InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16)
5361917	4985(KEGG)|4988(KEGG)|4986(KEGG)	InChI=1S/C21H25NO4.BrH/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13;/h4-5,12,16,19,25H,2-3,6-11H2,1H3;1H/t16-,19+,20+,21-,22?;/m1./s1
46936617	1841(DrugBank)	InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8-/m1/s1
51039095	2260(TTD)	InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
92151	1131(KEGG)|1133(KEGG)|1132(KEGG)|1128(KEGG)|1129(KEGG)	InChI=1S/C21H29NO.ClH/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17;/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2;1H
46936246	10382(DrugBank)|7277(DrugBank)|10376(DrugBank)|51807(DrugBank)|1962(DrugBank)|113457(DrugBank)|10383(DrugBank)|7846(DrugBank)|7278(DrugBank)|203068(DrugBank)|10381(DrugBank)|84790(DrugBank)|81027(DrugBank)	InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19-,22+,23+,25+/m0/s1
657098	2885(DrugBank)	InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1
4369171	760(DrugBank)	InChI=1S/C18H21N3O6S3/c1-26-16-4-2-3-14(11-16)21-15(12-20-5-7-27-8-6-20)9-13-10-17(29(19,22)23)28-18(13)30(21,24)25/h2-4,9-11H,5-8,12H2,1H3,(H2,19,22,23)
11202447	11255(TTD)	InChI=1S/C22H22N2O.C4H6O6/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18;5-1(3(7)8)2(6)4(9)10/h4-9,13-14,16H,2-3,10-12H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1
3037136	148(KEGG)|147(KEGG)|1813(KEGG)|3350(KEGG)|146(KEGG)	InChI=1S/2C33H37N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,23-,25-,26+,27+,32-,33+;1-,2-/m111/s1
8189	5217(DrugBank)|10105(DrugBank)|2534(DrugBank)	InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3
4469994	7167(DrugBank)	InChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)/p-2
453551	11157(DrugBank)	InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7+,8+/m0/s1
448915	2099(DrugBank)	InChI=1S/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m1/s1
46936942	5320(DrugBank)	InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m1/s1
192706	590(DrugBank)|43(DrugBank)	InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
56603702	1147(TTD)|3551(TTD)|9641(TTD)	InChI=1S/C26H32ClN5O4/c1-15-10-31(11-16(2)36-15)23(33)12-32-14-26(3,4)35-13-22(32)25(34)30-20-8-17(27)7-19-18-5-6-28-9-21(18)29-24(19)20/h5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34)/t15-,16+,22?
5287512	7046(DrugBank)	InChI=1S/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3
157839	231(DrugBank)	InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
16760691	4233(TTD)	InChI=1S/C18H16N6S2/c1-24-16(18(23)26-15-9-5-3-7-13(15)21)11(10-19)17(22)25-14-8-4-2-6-12(14)20/h2-9H,20-23H2/b17-11+,18-16-
3869	148(DrugBank,KEGG)|153(DrugBank,KEGG)|147(DrugBank,KEGG)|154(DrugBank,KEGG)|155(KEGG)|146(DrugBank,KEGG)	InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)
34521	4128(KEGG)	InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3
71171	148(KEGG)|147(KEGG)|1813(KEGG)|3350(KEGG)|146(KEGG)	InChI=1S/C33H37N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1
9581	151(KEGG)|148(KEGG)|153(KEGG)|147(KEGG)|154(KEGG)|152(KEGG)|150(KEGG)|155(KEGG)|146(KEGG)	InChI=1S/C10H15NO.ClH/c1-8(11-2)10(12)9-6-4-3-5-7-9;/h3-8,10-12H,1-2H3;1H/t8-,10+;/m0./s1
5289314	4316(DrugBank)	InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1
24836813	2050(DrugBank)	InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)
11671467	6850(TTD)	InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)
447950	231(DrugBank)	InChI=1S/C19H11BrF2N2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-4-3-11(21)6-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)/t19-/m1/s1
5505	3767(KEGG)|3758(DrugBank)|6833(DrugBank,KEGG)	InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)