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VHL

VHL
Name:	Tricarbonyl di(imidazole) rhenium(I)
Formula:	C9 H6 N4 O3 Re
SMILES:	[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re+](n1ccnc1)n2ccnc2
InChi:	InChI=1S/2C3H3N2.3CO.Re/c2*1-2-5-3-4-1
Synonyms:	di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+)
Definition date:	2023-09-12
Last modified:	2024-04-26
Release date:	2024-05-01
Identifier:	di(imidazol-1-yl)-tris(oxidaniumylidynemethyl)rhenium(1+)

VLX

VLX
Name:	(2S)-2-[(4R)-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide
Formula:	C11 H20 N2 O2
SMILES:	CCC[CH]1CN([CH](CC)C(N)=O)C(=O)C1
InChi:	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
Definition date:	2023-07-28
Last modified:	2024-04-26
Release date:	2024-05-01
Identifier:	(2~{S})-2-[(4~{R})-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide

VZW

VZW
Name:	1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
Formula:	C24 H23 F N4 O6 S
SMILES:	N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5
InChi:	InChI=1S/C24H23FN4O6S/c25-19-11-17-20(29(15-3-4-15)13-18(22(17)30)24(32)33)12-21(19)27-7-9-28(10-8-27)23(31)14-1-5-16(6-2-14)36(26,34)35/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,32,33)(H2,26,34,35)
Definition date:	2023-04-21
Last modified:	2024-04-26
Release date:	2024-05-01
Identifier:	1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid

W0E

W0E
Name:	3-azanyl-5-methyl-phenol
Formula:	C7 H9 N O
SMILES:	Cc1cc(N)cc(O)c1
InChi:	InChI=1S/C7H9NO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,8H2,1H3
Definition date:	2023-04-21
Last modified:	2024-04-26
Release date:	2024-05-01
Identifier:	3-azanyl-5-methyl-phenol

W0K

W0K
Name:	~{N}-(2-sulfanylethyl)ethanamide
Formula:	C4 H9 N O S
SMILES:	CC(=O)NCCS
InChi:	InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)
Definition date:	2023-04-21
Last modified:	2024-04-26
Release date:	2024-05-01
Identifier:	~{N}-(2-sulfanylethyl)ethanamide

W0O

W0O
Name:	1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C23 H24 N6 O
SMILES:	CN1CCC(CC1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:	InChI=1S/C23H24N6O/c1-28-13-11-17(12-14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H2,24,25,26)
Definition date:	2023-04-21
Last modified:	2024-04-26
Release date:	2024-05-01
Identifier:	1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

W1O

W1O
Name:	1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
Formula:	C25 H26 F N5 O6 S
SMILES:	N[S](=O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)cc1
InChi:	InChI=1S/C25H26FN5O6S/c26-20-11-18-21(31(16-3-4-16)14-19(23(18)32)24(33)34)12-22(20)29-7-9-30(10-8-29)25(35)28-13-15-1-5-17(6-2-15)38(27,36)37/h1-2,5-6,11-12,14,16H,3-4,7-10,13H2,(H,28,35)(H,33,34)(H2,27,36,37)
Definition date:	2023-04-24
Last modified:	2024-04-26
Release date:	2024-05-01
Identifier:	1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid

W2W

W2W
Name:	7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
Formula:	C26 H28 F N7 O3 S
SMILES:	CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2
InChi:	InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3
Definition date:	2023-04-26
Last modified:	2024-04-26
Release date:	2024-05-01
Identifier:	7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one

W53

W53
Name:	3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide
Formula:	C23 H26 N8 O
SMILES:	NCCCNC(=O)C(Cc1ccc2ccc(N)nc2n1)Cc3ccc4ccc(N)nc4n3
InChi:	InChI=1S/C23H26N8O/c24-10-1-11-27-23(32)16(12-17-6-2-14-4-8-19(25)30-21(14)28-17)13-18-7-3-15-5-9-20(26)31-22(15)29-18/h2-9,16H,1,10-13,24H2,(H,27,32)(H2,25,28,30)(H2,26,29,31)
Definition date:	2023-09-25
Last modified:	2024-04-26
Release date:	2024-05-01
Identifier:	3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide

7TN

7TN
Name:	Iguratimod
Formula:	C17 H14 N2 O6 S
SMILES:	CS(=O)(=O)Nc1cc2OC=C(NC=O)C(=O)c2cc1Oc1ccccc1
InChi:	InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)
Synonyms:	T 614
Definition date:	2021-08-20
Last modified:	2024-04-26
Release date:	2024-05-01
Identifier:	N-{7-[(methanesulfonyl)amino]-4-oxo-6-phenoxy-4H-1-benzopyran-3-yl}formamide

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

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

DJ4

DJ4
Name:	(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
Formula:	C19 H20 F3 N3 O3
SMILES:	[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1
InChi:	InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1
Definition date:	2017-10-25
Last modified:	2024-04-25
Release date:	2018-10-03
Identifier:	(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol

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

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)

4EY

4EY
Name:	3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium
Formula:	C12 H15 N O8 P S2
SMILES:	O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O)C=S
InChi:	InChI=1S/C12H14NO8PS2/c14-9-8(4-20-22(17,18)19)21-11(10(9)15)13-2-6(5-23)1-7(3-13)12(16)24/h1-3,5,8-11,14-15H,4H2,(H2-,16,17,18,19,24)/p+1/t8-,9-,10-,11-/m1/s1
Synonyms:	Dithiodinicotinic acid mononucleotide
Definition date:	2015-03-13
Last modified:	2024-04-25
Release date:	2015-07-15
Identifier:	3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-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

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

CHM

CHM
Name:	1,3-DICHLORO-PROPAN-2-ONE
Formula:	C3 H4 Cl2 O
SMILES:	ClCC(=O)CCl
InChi:	InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
Synonyms:	Bis(chloromethyl) ketone
Definition date:	2002-11-15
Last modified:	2024-04-24
Identifier:	1,3-dichloropropan-2-one

PGA

PGA
Name:	2-PHOSPHOGLYCOLIC ACID
Formula:	C2 H5 O6 P
SMILES:	O=P(O)(O)OCC(=O)O
InChi:	InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)
Definition date:	1999-07-08
Last modified:	2024-04-24
Identifier:	(phosphonooxy)acetic acid

DBB

DBB
Name:	D-ALPHA-AMINOBUTYRIC ACID
Formula:	C4 H9 N O2
SMILES:	O=C(O)C(N)CC
InChi:	InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
Definition date:	2008-10-17
Last modified:	2024-04-24
Identifier:	(2R)-2-aminobutanoic acid

9E7

9E7
Name:	N~6~-(sulfanylmethyl)-L-lysine
Formula:	C7 H16 N2 O2 S
SMILES:	C(O)(C(N)CCCCNCS)=O
InChi:	InChI=1S/C7H16N2O2S/c8-6(7(10)11)3-1-2-4-9-5-12/h6,9,12H,1-5,8H2,(H,10,11)/t6-/m0/s1
Definition date:	2017-04-24
Last modified:	2024-04-24
Release date:	2018-04-25
Identifier:	N~6~-(sulfanylmethyl)-L-lysine

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