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WO8

WO8
Name:	(5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid
Formula:	C46 H50 Cl N7 O11 S2
SMILES:	O=C1NC(=O)CCC1N1c2ccc(cc2N(C)C1=O)C1CCN(CC1)C(=O)Nc1cccc(c1)CS(=O)(=O)N1CCC(CC1(C)C)Nc1cccc(c1)c1sc(c(OCC(=O)O)c1Cl)C(=O)O
InChi:	InChI=1S/C46H50ClN7O11S2/c1-46(2)23-32(48-31-9-5-7-29(21-31)40-38(47)39(65-24-37(56)57)41(66-40)43(59)60)16-19-53(46)67(63,64)25-26-6-4-8-30(20-26)49-44(61)52-17-14-27(15-18-52)28-10-11-33-35(22-28)51(3)45(62)54(33)34-12-13-36(55)50-42(34)58/h4-11,20-22,27,32,34,48H,12-19,23-25H2,1-3H3,(H,49,61)(H,56,57)(H,59,60)(H,50,55,58)/t32-,34+/m0/s1
Definition date:	2023-10-09
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(5P)-3-(carboxymethoxy)-4-chloro-5-(3-{[(4S)-1-({3-[(4-{1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}piperidine-1-carbonyl)amino]phenyl}methanesulfonyl)-2,2-dimethylpiperidin-4-yl]amino}phenyl)thiophene-2-carboxylic acid

Y9W

Y9W
Name:	2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
Formula:	C17 H13 N3 O S
SMILES:	CNc1ccc(cn1)C#CC=Cc2sc3cc(O)ccc3n2
InChi:	InChI=1S/C17H13N3OS/c1-18-16-9-6-12(11-19-16)4-2-3-5-17-20-14-8-7-13(21)10-15(14)22-17/h3,5-11,21H,1H3,(H,18,19)/b5-3+
Definition date:	2023-11-28
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-[(~{E})-4-[6-(methylamino)pyridin-3-yl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol

UA0

UA0
Name:	~{N}-(3-chlorophenyl)-2-pyrrolidin-1-yl-ethanamide
Formula:	C12 H15 Cl N2 O
SMILES:	Clc1cccc(NC(=O)CN2CCCC2)c1
InChi:	InChI=1S/C12H15ClN2O/c13-10-4-3-5-11(8-10)14-12(16)9-15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2,(H,14,16)
Definition date:	2023-08-31
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-(3-chlorophenyl)-2-pyrrolidin-1-yl-ethanamide

UAO

UAO
Name:	(5~{S})-5-(1~{H}-indol-2-yl)pyrrolidin-2-one
Formula:	C12 H12 N2 O
SMILES:	O=C1CC[CH](N1)c2[nH]c3ccccc3c2
InChi:	InChI=1S/C12H12N2O/c15-12-6-5-10(14-12)11-7-8-3-1-2-4-9(8)13-11/h1-4,7,10,13H,5-6H2,(H,14,15)/t10-/m0/s1
Definition date:	2023-08-31
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(5~{S})-5-(1~{H}-indol-2-yl)pyrrolidin-2-one

UCQ

UCQ
Name:	(2~{S})-2-(dimethylamino)-3-(3-methylimidazol-4-yl)propanoic acid
Formula:	C9 H15 N3 O2
SMILES:	CN(C)[CH](Cc1cncn1C)C(O)=O
InChi:	InChI=1S/C9H15N3O2/c1-11(2)8(9(13)14)4-7-5-10-6-12(7)3/h5-6,8H,4H2,1-3H3,(H,13,14)/t8-/m0/s1
Definition date:	2023-09-04
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(2~{S})-2-(dimethylamino)-3-(3-methylimidazol-4-yl)propanoic acid

W2H

W2H
Name:	(2~{S})-~{N}-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide
Formula:	C19 H19 N5 O3 S
SMILES:	Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4
InChi:	InChI=1S/C19H19N5O3S/c20-18-15-7-6-13(10-17(15)22-11-23-18)12-3-1-4-14(9-12)28(26,27)24-19(25)16-5-2-8-21-16/h1,3-4,6-7,9-11,16,21H,2,5,8H2,(H,24,25)(H2,20,22,23)/t16-/m1/s1
Definition date:	2023-09-14
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(2~{S})-~{N}-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonylpyrrolidine-2-carboxamide

A1IDA

A1IDA
Name:	5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
Formula:	C16 H12 N4 S
SMILES:	Cn1ccc(n1)c2ccc3scc(c4ccncc4)c3n2
InChi:	InChI=1S/C16H12N4S/c1-20-9-6-14(19-20)13-2-3-15-16(18-13)12(10-21-15)11-4-7-17-8-5-11/h2-10H,1H3
Definition date:	2024-06-05
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	5-(1-methylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine

A1IDB

A1IDB
Name:	5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine
Formula:	C16 H12 N4 S
SMILES:	Cn1cc(cn1)c2ccc3scc(c4ccncc4)c3n2
InChi:	InChI=1S/C16H12N4S/c1-20-9-12(8-18-20)14-2-3-15-16(19-14)13(10-21-15)11-4-6-17-7-5-11/h2-10H,1H3
Definition date:	2024-06-05
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridine

A1IDF

A1IDF
Name:	~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine
Formula:	C17 H15 N5 S
SMILES:	Cn1cc(C)c(Nc2ccc3scc(c4ccncc4)c3n2)n1
InChi:	InChI=1S/C17H15N5S/c1-11-9-22(2)21-17(11)20-15-4-3-14-16(19-15)13(10-23-14)12-5-7-18-8-6-12/h3-10H,1-2H3,(H,19,20,21)
Definition date:	2024-06-05
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-(1,4-dimethylpyrazol-3-yl)-3-pyridin-4-yl-thieno[3,2-b]pyridin-5-amine

SDU

SDU
Name:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-pyrrolidin-3-yl]amino]-2-azanyl-butanoic acid
Formula:	C18 H28 N8 O5
SMILES:	N[CH](CCN(C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4CCNC4)C(O)=O
InChi:	InChI=1S/C18H28N8O5/c19-10(18(29)30)2-4-25(9-1-3-21-5-9)6-11-13(27)14(28)17(31-11)26-8-24-12-15(20)22-7-23-16(12)26/h7-11,13-14,17,21,27-28H,1-6,19H2,(H,29,30)(H2,20,22,23)/t9-,10-,11+,13+,14+,17+/m0/s1
Definition date:	2023-08-30
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[(3~{S})-pyrrolidin-3-yl]amino]-2-azanyl-butanoic acid

A1IE9

A1IE9
Name:	4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride
Formula:	C18 H20 F N5 O3 S
SMILES:	F[S](=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c4[nH]cnc4n2)cc1
InChi:	InChI=1S/C18H20FN5O3S/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,(H2,20,21,22,23,24)
Definition date:	2024-06-19
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	4-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]benzenesulfonyl fluoride

QII

QII
Name:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[(2~{R})-pyrrolidin-2-yl]ethyl]amino]-2-azanyl-butanoic acid
Formula:	C20 H32 N8 O5
SMILES:	N[CH](CCN(CC[CH]1CCCN1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
InChi:	InChI=1S/C20H32N8O5/c21-12(20(31)32)4-7-27(6-3-11-2-1-5-23-11)8-13-15(29)16(30)19(33-13)28-10-26-14-17(22)24-9-25-18(14)28/h9-13,15-16,19,23,29-30H,1-8,21H2,(H,31,32)(H2,22,24,25)/t11-,12+,13-,15-,16-,19-/m1/s1
Definition date:	2023-08-29
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[2-[(2~{R})-pyrrolidin-2-yl]ethyl]amino]-2-azanyl-butanoic acid

Q9U

Q9U
Name:	2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine
Formula:	C15 H19 N5 O S
SMILES:	Cc1[nH]c(c2CC(C)(C)CC(=O)c12)c3csc(N=C(N)N)n3
InChi:	InChI=1S/C15H19N5OS/c1-7-11-8(4-15(2,3)5-10(11)21)12(18-7)9-6-22-14(19-9)20-13(16)17/h6,18H,4-5H2,1-3H3,(H4,16,17,19,20)
Definition date:	2023-08-24
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-[4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-2~{H}-isoindol-1-yl)-1,3-thiazol-2-yl]guanidine

V2I

V2I
Name:	ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate
Formula:	C14 H17 N3 O5 S
SMILES:	CCOC(=O)C1=C(C)NC(=O)N[CH]1c2ccc(cc2)[S](N)(=O)=O
InChi:	InChI=1S/C14H17N3O5S/c1-3-22-13(18)11-8(2)16-14(19)17-12(11)9-4-6-10(7-5-9)23(15,20)21/h4-7,12H,3H2,1-2H3,(H2,15,20,21)(H2,16,17,19)/t12-/m0/s1
Definition date:	2023-09-07
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	ethyl (4~{S})-6-methyl-2-oxidanylidene-4-(4-sulfamoylphenyl)-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate

QA5

QA5
Name:	2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine
Formula:	C16 H23 N5 O S
SMILES:	CC(C)CCc1c([nH]c(C)c1C(C)=O)c2csc(N=C(N)N)n2
InChi:	InChI=1S/C16H23N5OS/c1-8(2)5-6-11-13(10(4)22)9(3)19-14(11)12-7-23-16(20-12)21-15(17)18/h7-8,19H,5-6H2,1-4H3,(H4,17,18,20,21)
Definition date:	2023-08-24
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-[4-[4-ethanoyl-5-methyl-3-(3-methylbutyl)-1~{H}-pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine

5PT

5PT
Name:	2-fluoranyl-N1-(4-fluorophenyl)-N3-(2-methylphenyl)benzene-1,3-dicarboxamide
Formula:	C21 H16 F2 N2 O2
SMILES:	Cc1ccccc1NC(=O)c2cccc(C(=O)Nc3ccc(F)cc3)c2F
InChi:	InChI=1S/C21H16F2N2O2/c1-13-5-2-3-8-18(13)25-21(27)17-7-4-6-16(19(17)23)20(26)24-15-11-9-14(22)10-12-15/h2-12H,1H3,(H,24,26)(H,25,27)
Definition date:	2021-08-24
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	2-fluoranyl-~{N}1-(4-fluorophenyl)-~{N}3-(2-methylphenyl)benzene-1,3-dicarboxamide

QB9

QB9
Name:	~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopropanesulfonamide
Formula:	C10 H12 N4 O3 S
SMILES:	NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CC2
InChi:	InChI=1S/C10H12N4O3S/c11-9-7(6-12-10(15)14-9)2-1-5-13-18(16,17)8-3-4-8/h6,8,13H,3-5H2,(H3,11,12,14,15)
Synonyms:	N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopropanesulfonamide
Definition date:	2023-08-29
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopropanesulfonamide

QBI

QBI
Name:	~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide
Formula:	C12 H16 N4 O3 S
SMILES:	NC1=NC(=O)NC=C1C#CCN[S](=O)(=O)C2CCCC2
InChi:	InChI=1S/C12H16N4O3S/c13-11-9(8-14-12(17)16-11)4-3-7-15-20(18,19)10-5-1-2-6-10/h8,10,15H,1-2,5-7H2,(H3,13,14,16,17)
Synonyms:	N-(3-(4-amino-2-oxo-1,2-dihydropyrimidin-5-yl)prop-2-yn-1-yl)cyclopentanesulfonamide
Definition date:	2023-08-29
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-[3-(4-azanyl-2-oxidanylidene-1~{H}-pyrimidin-5-yl)prop-2-ynyl]cyclopentanesulfonamide

5V9

5V9
Name:	~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine
Formula:	C17 H21 N S
SMILES:	C1CCC(CC1)NCc2ccc(cc2)c3cscc3
InChi:	InChI=1S/C17H21NS/c1-2-4-17(5-3-1)18-12-14-6-8-15(9-7-14)16-10-11-19-13-16/h6-11,13,17-18H,1-5,12H2
Definition date:	2015-12-07
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	~{N}-[(4-thiophen-3-ylphenyl)methyl]cyclohexanamine

6XP

6XP
Name:	(2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide
Formula:	C18 H18 Cl N3 O3
SMILES:	Clc1ccc(c2c1C(C(=O)N2)NNC(=O)C(c3ccc(O)cc3)C)C
InChi:	InChI=1S/C18H18ClN3O3/c1-9-3-8-13(19)14-15(9)20-18(25)16(14)21-22-17(24)10(2)11-4-6-12(23)7-5-11/h3-8,10,16,21,23H,1-2H3,(H,20,25)(H,22,24)/t10-,16?/m0/s1
Definition date:	2011-08-31
Last modified:	2024-09-06
Identifier:	(2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide

A1A2A

A1A2A
Name:	1-(4-chlorophenyl)-N-{[(2R)-4-(2,3-dihydro-1H-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide
Formula:	C24 H25 Cl N2 O3
SMILES:	O=C1COC(CN1C1Cc2ccccc2C1)CNC(=O)C1(CC1)c1ccc(Cl)cc1
InChi:	InChI=1S/C24H25ClN2O3/c25-19-7-5-18(6-8-19)24(9-10-24)23(29)26-13-21-14-27(22(28)15-30-21)20-11-16-3-1-2-4-17(16)12-20/h1-8,20-21H,9-15H2,(H,26,29)/t21-/m1/s1
Definition date:	2024-08-15
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	1-(4-chlorophenyl)-N-{[(2R)-4-(2,3-dihydro-1H-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide

A1AVQ

A1AVQ
Name:	1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
Formula:	C10 H13 N O S
SMILES:	NCCc1ccc(cc1)C(=O)CS
InChi:	InChI=1S/C10H13NOS/c11-6-5-8-1-3-9(4-2-8)10(12)7-13/h1-4,13H,5-7,11H2
Definition date:	2024-06-20
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one

A1AVR

A1AVR
Name:	1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one
Formula:	C9 H11 N O S
SMILES:	NCc1cccc(c1)C(=O)CS
InChi:	InChI=1S/C9H11NOS/c10-5-7-2-1-3-8(4-7)9(11)6-12/h1-4,12H,5-6,10H2
Definition date:	2024-06-20
Last modified:	2024-09-06
Release date:	2024-09-11
Identifier:	1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one

GND

GND
Name:	2-AMINO-5-GUANIDINO-PENTANOIC ACID
Formula:	C6 H15 N4 O2
SMILES:	O=C(O)C(CCCNC(=[N@H])N)[NH3+]
InChi:	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
Synonyms:	L-argininium(2+)
Definition date:	2003-01-17
Last modified:	2024-09-05
Identifier:	(1S)-4-carbamimidamido-1-carboxybutan-1-aminium

4AI

4AI
Name:	(3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
Formula:	C33 H44 N6 O4
SMILES:	NC(=N)NCCC[CH](NC(=O)[CH]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4
InChi:	InChI=1S/C33H44N6O4/c34-33(35)36-19-9-16-27(31(42)37-21-23-10-3-1-4-11-23)38-32(43)28-20-25-14-7-8-15-26(25)22-39(28)30(41)18-17-29(40)24-12-5-2-6-13-24/h2,5-8,12-15,23,27-28H,1,3-4,9-11,16-22H2,(H,37,42)(H,38,43)(H4,34,35,36)/t27-,28-/m0/s1
Synonyms:	PS372424
Definition date:	2023-01-05
Last modified:	2024-09-02
Release date:	2023-11-29
Identifier:	(3~{S})-~{N}-[(2~{S})-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide

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