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KNU

KNU
Name:	N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide
Formula:	C10 H11 Cl F N O
SMILES:	Fc1cc(cc(Cl)c1)C(C)NC(C)=O
InChi:	InChI=1S/C10H11ClFNO/c1-6(13-7(2)14)8-3-9(11)5-10(12)4-8/h3-6H,1-2H3,(H,13,14)/t6-/m0/s1
Definition date:	2023-08-14
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide

VLM

VLM
Name:	VALINYLAMINE
Formula:	C5 H12 N2 O
SMILES:	O=C(N)C(N)C(C)C
InChi:	InChI=1S/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	L-valinamide

N4F

N4F
Name:	1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one
Formula:	C9 H12 N2 O S
SMILES:	CCC(=O)N1CCc2ncsc2C1
InChi:	InChI=1S/C9H12N2OS/c1-2-9(12)11-4-3-7-8(5-11)13-6-10-7/h6H,2-5H2,1H3
Definition date:	2022-08-11
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one

PYD

PYD
Name:	2,5-DIMETHYL-PYRIMIDIN-4-YLAMINE
Formula:	C6 H9 N3
SMILES:	n1c(N)c(cnc1C)C
InChi:	InChI=1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)
Definition date:	1999-09-13
Last modified:	2024-09-27
Identifier:	2,5-dimethylpyrimidin-4-amine

L2Y

L2Y
Name:	(S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride
Formula:	C7 H16 F N2 O P
SMILES:	CCN(CC)C(C)=NP(C)(=O)F
InChi:	InChI=1S/C7H16FN2OP/c1-5-10(6-2)7(3)9-12(4,8)11/h5-6H2,1-4H3/b9-7+/t12-/m0/s1
Synonyms:	A-230 (Nerve agent)
Definition date:	2019-02-01
Last modified:	2024-09-27
Release date:	2020-07-01
Identifier:	(S)-N-[(1E)-1-(diethylamino)ethylidene]-P-methylphosphonamidic fluoride

MOH

MOH
Name:	METHANOL
Formula:	C H4 O
SMILES:	OC
InChi:	InChI=1S/CH4O/c1-2/h2H,1H3
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	methanol

SSN

SSN
Name:	4-oxobutanoic acid
Formula:	C4 H6 O3
SMILES:	O=CCCC(=O)O
InChi:	InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
Synonyms:	Succinic semialdehyde
Definition date:	2011-01-31
Last modified:	2024-09-27
Identifier:	4-oxobutanoic acid

A1IBS

A1IBS
Name:	~{N}-[(2-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline
Formula:	C19 H24 F N3
SMILES:	CN1CCN(CC1)Cc2ccc(NCc3ccccc3F)cc2
InChi:	InChI=1S/C19H24FN3/c1-22-10-12-23(13-11-22)15-16-6-8-18(9-7-16)21-14-17-4-2-3-5-19(17)20/h2-9,21H,10-15H2,1H3
Definition date:	2024-05-14
Last modified:	2024-09-27
Release date:	2024-10-02
Identifier:	~{N}-[(2-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline

MA
Name:	METHYL L-ALANINATE
Formula:	C4 H9 N O2
SMILES:	O=C(OC)C(N)C
InChi:	InChI=1S/C4H9NO2/c1-3(5)4(6)7-2/h3H,5H2,1-2H3/t3-/m0/s1
Definition date:	2008-07-10
Last modified:	2024-09-27
Identifier:	methyl L-alaninate

4M8

4M8
Name:	(2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid
Formula:	C5 H12 N O5 P
SMILES:	O=P(CCC(C(O)=O)N)(O)OC
InChi:	InChI=1S/C5H12NO5P/c1-11-12(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
Definition date:	2015-04-15
Last modified:	2024-09-27
Release date:	2015-06-03
Identifier:	(2S)-2-amino-4-[(S)-hydroxy(methoxy)phosphoryl]butanoic acid

T8Y

T8Y
Name:	1,1'-(piperazine-1,4-diyl)di(ethan-1-one)
Formula:	C8 H14 N2 O2
SMILES:	N1(CCN(CC1)C(C)=O)C(=O)C
InChi:	InChI=1S/C8H14N2O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H2,1-2H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1,1'-(piperazine-1,4-diyl)di(ethan-1-one)

4M9

4M9
Name:	(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide
Formula:	C18 H17 N5 O4
SMILES:	O=C1/C(N=C(N1CC=O)/C(CCC(=O)N)=N)=C/c2cnc3ccccc23
InChi:	InChI=1S/C18H17N5O4/c19-12(5-6-15(20)24)17-22-14(18(27)23(17)9-16(25)26)7-10-8-21-13-4-2-1-3-11(10)13/h1-4,7-8,19,21H,5-6,9H2,(H2,20,24)(H,25,26)/b14-7-,19-12+
Synonyms:	CHROMOPHORE (GLN-TRP-GLY)
Definition date:	2015-04-15
Last modified:	2024-09-27
Release date:	2015-12-23
Identifier:	(4Z)-4-imino-4-[(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-1-(2-oxoethyl)-4,5-dihydro-1H-imidazol-2-yl]butanamide

P6Z

P6Z
Name:	3-imidazol-1-ylbenzaldehyde
Formula:	C10 H8 N2 O
SMILES:	O=Cc1cccc(c1)n2ccnc2
InChi:	InChI=1S/C10H8N2O/c13-7-9-2-1-3-10(6-9)12-5-4-11-8-12/h1-8H
Definition date:	2020-04-16
Last modified:	2024-09-27
Release date:	2020-09-23
Identifier:	3-imidazol-1-ylbenzaldehyde

4MA

4MA
Name:	4-METHYLBENZOIC ACID
Formula:	C8 H8 O2
SMILES:	O=C(O)c1ccc(cc1)C
InChi:	InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
Synonyms:	P-METHYLBENZOIC ACID
Definition date:	2006-07-26
Last modified:	2024-09-27
Identifier:	4-methylbenzoic acid

QEW

QEW
Name:	1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea
Formula:	C20 H16 N4 O3 S
SMILES:	COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3
InChi:	InChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26)
Definition date:	2022-10-26
Last modified:	2024-09-27
Release date:	2023-03-01
Identifier:	1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea

VLT

VLT
Name:	(2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid
Formula:	C11 H13 N O3
SMILES:	O=C(O)C=CC(N)Cc1ccc(O)cc1
InChi:	InChI=1S/C11H13NO3/c12-9(3-6-11(14)15)7-8-1-4-10(13)5-2-8/h1-6,9,13H,7,12H2,(H,14,15)/b6-3+/t9-/m1/s1
Definition date:	2010-09-24
Last modified:	2024-09-27
Identifier:	(2E,4S)-4-amino-5-(4-hydroxyphenyl)pent-2-enoic acid

ZGE

ZGE
Name:	5-acetamido-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid
Formula:	C12 H19 F N4 O7
SMILES:	O=C(C)NC1C(N/C(N)=N)C(F)=C(OC1C(O)C(CO)O)C(O)=O
InChi:	InChI=1S/C12H19FN4O7/c1-3(19)16-7-6(17-12(14)15)5(13)9(11(22)23)24-10(7)8(21)4(20)2-18/h4,6-8,10,18,20-21H,2H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t4-,6+,7-,8-,10-/m1/s1
Synonyms:	(2R,3R,4R)-3-acetamido-4-carbamimidamido-5-fluoranyl-2-[(1R,2R)-1,2,3-tris(oxidanyl)propyl]-3,4-dihydro-2H-pyran-6-carb oxylic acid
Definition date:	2012-10-31
Last modified:	2024-09-27
Release date:	2013-05-01
Identifier:	5-(acetylamino)-2,6-anhydro-4-carbamimidamido-3,4,5-trideoxy-3-fluoro-D-glycero-D-galacto-non-2-enonic acid

TN4

TN4
Name:	(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate
Formula:	C19 H30 Cl N O6
SMILES:	ClCC(=O)NC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C)C)C)C2OC)C
InChi:	InChI=1S/C19H30ClNO6/c1-11(2)6-7-13-19(4,27-13)16-15(25-5)12(8-9-18(16,3)24)26-17(23)21-14(22)10-20/h6,12-13,15-16,24H,7-10H2,1-5H3,(H,21,22,23)/t12-,13-,15-,16+,18-,19+/m1/s1
Synonyms:	TNP-470 (Open form)
Definition date:	2003-04-24
Last modified:	2024-09-27
Identifier:	(1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate

PYJ

PYJ
Name:	PHENYLETHANE
Formula:	C8 H10
SMILES:	c1ccccc1CC
InChi:	InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Definition date:	2013-12-19
Last modified:	2024-09-27
Release date:	2013-12-25
Identifier:	ethylbenzene

4MC

4MC
Name:	(Z)-N-(5-GUANIDINO-1-OXO-1-(5-PHENYL-1-(PHENYLSULFONYL)PENT-1-EN-3-YLAMINO)PENTAN-2-YL)-4-METHYLPIPERAZINE-1-CARBOXAMID E
Formula:	C29 H41 N7 O4 S
SMILES:	O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCNC(=[N@H])N
InChi:	InChI=1S/C29H41N7O4S/c1-35-18-20-36(21-19-35)29(38)34-26(13-8-17-32-28(30)31)27(37)33-24(15-14-23-9-4-2-5-10-23)16-22-41(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/b22-16+/t24-,26-/m0/s1
Synonyms:	4-METHYL-PIPERAZINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-4-GUANIDINO-BUTYL]-AMIDE
Definition date:	2007-03-21
Last modified:	2024-09-27
Identifier:	N~2~-[(4-methylpiperazin-1-yl)carbonyl]-N-[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)prop-2-en-1-yl]-L-argininamide

VLU

VLU
Name:	(1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H36 Cl N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36ClN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
Definition date:	2022-08-30
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

T92

T92
Name:	2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate
Formula:	C24 H25 Cl N6 O2
SMILES:	CN1CCN(CC1)c2ccc(cc2)Nc4ncc(Cl)c(Nc3ccccc3OC([C@H]=C)=O)n4
InChi:	InChI=1S/C24H25ClN6O2/c1-3-22(32)33-21-7-5-4-6-20(21)28-23-19(25)16-26-24(29-23)27-17-8-10-18(11-9-17)31-14-12-30(2)13-15-31/h3-11,16H,1,12-15H2,2H3,(H2,26,27,28,29)
Definition date:	2016-04-21
Last modified:	2024-09-27
Release date:	2017-02-15
Identifier:	2-[(5-chloro-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]phenyl prop-2-enoate

ZGF

ZGF
Name:	N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide
Formula:	C9 H8 Cl N O3
SMILES:	CC(=O)Nc1cc2OCOc2cc1Cl
InChi:	InChI=1S/C9H8ClNO3/c1-5(12)11-7-3-9-8(2-6(7)10)13-4-14-9/h2-3H,4H2,1H3,(H,11,12)
Definition date:	2023-06-23
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	N-(6-chloro-2H-1,3-benzodioxol-5-yl)acetamide

W0B

W0B
Name:	diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Formula:	C29 H35 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccccc1)c1ccccc1)C2(C)C
InChi:	InChI=1S/C29H35N3O5/c1-29(2)22-16-32(24(23(22)29)27(35)31-21(17-33)15-20-13-14-30-26(20)34)28(36)37-25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-25,33H,13-17H2,1-2H3,(H,30,34)(H,31,35)/t20-,21+,22-,23-,24-/m0/s1
Definition date:	2023-09-21
Last modified:	2024-09-27
Release date:	2024-09-25
Identifier:	diphenylmethyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

T6V

T6V
Name:	N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide
Formula:	C12 H13 N O3 S
SMILES:	c1cc(ccc1)N(C(C)=O)C2C=CS(C2)(=O)=O
InChi:	InChI=1S/C12H13NO3S/c1-10(14)13(11-5-3-2-4-6-11)12-7-8-17(15,16)9-12/h2-8,12H,9H2,1H3/t12-/m0/s1
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide

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