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C6J

C6J
Name:	2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium
Formula:	C8 H14 N O6 P2
SMILES:	O=P(O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O
InChi:	InChI=1S/C8H13NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1
Definition date:	2017-09-14
Last modified:	2024-04-25
Release date:	2017-12-13
Identifier:	2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium

C6M

C6M
Name:	2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium
Formula:	C10 H18 N O6 P2
SMILES:	O=P(O)(O)C(Cc1cccc[n+]1CCC)P(=O)(O)O
InChi:	InChI=1S/C10H17NO6P2/c1-2-6-11-7-4-3-5-9(11)8-10(18(12,13)14)19(15,16)17/h3-5,7,10H,2,6,8H2,1H3,(H3-,12,13,14,15,16,17)/p+1
Definition date:	2017-09-14
Last modified:	2024-04-25
Release date:	2017-12-13
Identifier:	2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium

50L

50L
Name:	(5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one
Formula:	C10 H14 N5 O8 P
SMILES:	O=P(O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)C(O)C1O
InChi:	InChI=1S/C10H14N5O8P/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(23-7)3-22-24(19,20)21/h1-2,4-7,16-17H,3H2,(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1
Definition date:	2015-07-08
Last modified:	2024-04-25
Release date:	2015-08-12
Identifier:	(5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one

EQ1

EQ1
Name:	2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
Formula:	C23 H30 N13 O14 P2
SMILES:	NC1=Nc2c(ncn2C2OC(COP(=O)(O)[n+]3ccn(c3N)P(=O)(O)OCC3OC(n4cnc5c4N=C(N)NC5=O)C(O)C3O)C(O)C2O)C(=O)N1
InChi:	InChI=1S/C23H29N13O14P2/c24-21-29-15-9(17(41)31-21)27-5-33(15)19-13(39)11(37)7(49-19)3-47-51(43,44)35-1-2-36(23(35)26)52(45,46)48-4-8-12(38)14(40)20(50-8)34-6-28-10-16(34)30-22(25)32-18(10)42/h1-2,5-8,11-14,19-20,26,37-40H,3-4H2,(H8,24,25,29,30,31,32,41,42,43,44,45,46)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Definition date:	2018-01-25
Last modified:	2024-04-25
Release date:	2018-05-30
Identifier:	2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium (non-preferred name)

E9A

E9A
Name:	1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium
Formula:	C27 H35 N2 O3
SMILES:	CC(C)C1CCC(C)CC1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1
InChi:	InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/q+1/t20-,22+,25+/m0/s1
Definition date:	2017-12-13
Last modified:	2024-04-25
Release date:	2018-12-12
Identifier:	1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium

8QJ

8QJ
Name:	(1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium
Formula:	C9 H16 N3 O3 S
SMILES:	OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1
InChi:	InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
Definition date:	2017-03-01
Last modified:	2024-04-25
Release date:	2018-03-07
Identifier:	(1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium

DE4

DE4
Name:	(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
Formula:	C18 H21 N3 O3
SMILES:	[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2)C1
InChi:	InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1
Definition date:	2017-10-24
Last modified:	2024-04-25
Release date:	2018-10-03
Identifier:	(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol

DF7

DF7
Name:	[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol
Formula:	C20 H22 N4 O3
SMILES:	[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1
InChi:	InChI=1S/C20H22N4O3/c25-13-14-5-6-16(9-20(14)24(26)27)22-17-7-8-23(12-17)11-15-10-21-19-4-2-1-3-18(15)19/h1-6,9-10,17,21-22,25H,7-8,11-13H2/t17-/m1/s1
Definition date:	2017-10-25
Last modified:	2024-04-25
Release date:	2018-10-03
Identifier:	[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol

J4D

J4D
Name:	N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea
Formula:	C13 H5 F5 N4 O8 S
SMILES:	O=S(=O)([N+]([O-])=O)c1cc(c(O)c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1)[N+]([O-])=O
InChi:	InChI=1S/C13H5F5N4O8S/c14-6-7(15)9(17)11(10(18)8(6)16)20-13(24)19-4-1-3(31(29,30)22(27)28)2-5(12(4)23)21(25)26/h1-2,23H,(H2,19,20,24)
Definition date:	2018-08-09
Last modified:	2024-04-25
Release date:	2018-11-28
Identifier:	N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea

XS0

XS0
Name:	namodenoson
Formula:	C18 H18 Cl I N6 O4
SMILES:	CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23
InChi:	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
Synonyms:	(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
Definition date:	2023-11-09
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide

A1AAR

A1AAR
Name:	N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
Formula:	C20 H24 N4 O3
SMILES:	CC1CCC(c2ccc(O)cc2)N(C1)C(=O)C(=O)Nc1cc(C)c(N)nc1
InChi:	InChI=1S/C20H24N4O3/c1-12-3-8-17(14-4-6-16(25)7-5-14)24(11-12)20(27)19(26)23-15-9-13(2)18(21)22-10-15/h4-7,9-10,12,17,25H,3,8,11H2,1-2H3,(H2,21,22)(H,23,26)/t12-,17+/m0/s1
Definition date:	2023-12-30
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide

A1AAU

A1AAU
Name:	5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
Formula:	C20 H22 N4 O3
SMILES:	CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc1)C(N)=O
InChi:	InChI=1S/C20H22N4O3/c1-13-7-8-17(14-5-3-2-4-6-14)24(12-13)20(27)19(26)23-16-9-15(18(21)25)10-22-11-16/h2-6,9-11,13,17H,7-8,12H2,1H3,(H2,21,25)(H,23,26)/t13-,17+/m0/s1
Definition date:	2023-12-31
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide

A1AAV

A1AAV
Name:	N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
Formula:	C21 H23 N5 O2 S
SMILES:	Cc1cc(cnc1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1
InChi:	InChI=1S/C21H23N5O2S/c1-12-3-5-17(14-4-6-18-16(8-14)24-11-29-18)26(10-12)21(28)20(27)25-15-7-13(2)19(22)23-9-15/h4,6-9,11-12,17H,3,5,10H2,1-2H3,(H2,22,23)(H,25,27)/t12-,17+/m0/s1
Synonyms:	TNG908
Definition date:	2023-12-31
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide

ZQF

ZQF
Name:	2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid
Formula:	C38 H42 N4 O10 S2
SMILES:	O=S(=O)(Nc1ccc(NC(=O)CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(CCCC)cc3)c(c2)C(=O)O)cc1C(=O)O)c1ccc(CCCC)cc1
InChi:	InChI=1S/C38H42N4O10S2/c1-3-5-7-25-9-15-29(16-10-25)53(49,50)41-33-19-13-27(23-31(33)37(45)46)36(44)39-22-21-35(43)40-28-14-20-34(32(24-28)38(47)48)42-54(51,52)30-17-11-26(12-18-30)8-6-4-2/h9-20,23-24,41-42H,3-8,21-22H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)(H,47,48)
Definition date:	2023-03-20
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid

A1AHF

A1AHF
Name:	N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
Formula:	C46 H89 N O8
SMILES:	CCCCCCCCCCCCCCCC(=O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,41,43-46,48,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,41-,43+,44+,45+,46-/m0/s1
Definition date:	2024-03-07
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide

A1AM9

A1AM9
Name:	(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
Formula:	C11 H12 F N O2
SMILES:	CN1CCC(Oc2cc(F)ccc2)C1=O
InChi:	InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3/t10-/m1/s1
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one

A1AMY

A1AMY
Name:	N-[(2-fluorophenyl)methyl]oxan-4-amine
Formula:	C12 H16 F N O
SMILES:	Fc1ccccc1CNC1CCOCC1
InChi:	InChI=1S/C12H16FNO/c13-12-4-2-1-3-10(12)9-14-11-5-7-15-8-6-11/h1-4,11,14H,5-9H2
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	N-[(2-fluorophenyl)methyl]oxan-4-amine

A1AMZ

A1AMZ
Name:	(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
Formula:	C6 H6 N4 O2 S
SMILES:	NS(=O)(=O)c1cnc2cccnn12
InChi:	InChI=1S/C6H6N4O2S/c7-13(11,12)6-4-8-5-2-1-3-9-10(5)6/h1-4H,(H2,7,11,12)
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide

A1ANA

A1ANA
Name:	4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
Formula:	C9 H14 N4 O
SMILES:	Nc1cn(C)nc1C(=O)NC1CCC1
InChi:	InChI=1S/C9H14N4O/c1-13-5-7(10)8(12-13)9(14)11-6-3-2-4-6/h5-6H,2-4,10H2,1H3,(H,11,14)
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide

A1ANB

A1ANB
Name:	2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
Formula:	C11 H15 N O2
SMILES:	O=C(Nc1c(C)cc(C)cc1C)CO
InChi:	InChI=1S/C11H15NO2/c1-7-4-8(2)11(9(3)5-7)12-10(14)6-13/h4-5,13H,6H2,1-3H3,(H,12,14)
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide

A1ANE

A1ANE
Name:	5-phenyl-1,3,4-oxadiazol-2-ol
Formula:	C8 H6 N2 O2
SMILES:	Oc1nnc(o1)c1ccccc1
InChi:	InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	5-phenyl-1,3,4-oxadiazol-2-ol

A1ANF

A1ANF
Name:	1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
Formula:	C12 H14 Cl N O
SMILES:	O=C(CN1CCCC1)c1ccccc1Cl
InChi:	InChI=1S/C12H14ClNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one

VY8

VY8
Name:	1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
Formula:	C12 H19 N3 O S
SMILES:	COc1ccccc1NC(=S)NCCN(C)C
InChi:	InChI=1S/C12H19N3OS/c1-15(2)9-8-13-12(17)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H2,13,14,17)
Definition date:	2023-04-13
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea

X9W

X9W
Name:	(2R)-(dimethylphosphoryl)(hydroxy)acetic acid
Formula:	C4 H9 O4 P
SMILES:	O=C(O)C(O)P(C)(C)=O
InChi:	InChI=1S/C4H9O4P/c1-9(2,8)4(7)3(5)6/h4,7H,1-2H3,(H,5,6)/t4-/m1/s1
Definition date:	2023-10-26
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(2R)-(dimethylphosphoryl)(hydroxy)acetic acid

XAI

XAI
Name:	(2R)-2,3-dihydroxy-3-methylbutanoic acid
Formula:	C5 H10 O4
SMILES:	O=C(O)C(O)C(C)(C)O
InChi:	InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1
Definition date:	2023-10-26
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(2R)-2,3-dihydroxy-3-methylbutanoic acid

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