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VB7

VB7
Name:	{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
Formula:	C24 H26 N4 O6 S2
SMILES:	c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O
InChi:	InChI=1S/C24H26N4O6S2/c25-36(31,32)34-11-15-7-17(9-20(15)29)28-24-19(10-26-13-27-24)22(30)21-8-16(12-35-21)23-18-4-2-1-3-14(18)5-6-33-23/h1-4,8,10,12-13,15,17,20,23,29H,5-7,9,11H2,(H2,25,31,32)(H,26,27,28)/t15-,17-,20+,23+/m1/s1
Definition date:	2020-07-22
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate

YW0

YW0
Name:	methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate
Formula:	C20 H27 N3 O4
SMILES:	C#CCCCCCCCCC(=O)Nc1ccc(cc1)N(NC(=O)OC)C=O
InChi:	InChI=1S/C20H27N3O4/c1-3-4-5-6-7-8-9-10-11-19(25)21-17-12-14-18(15-13-17)23(16-24)22-20(26)27-2/h1,12-16H,4-11H2,2H3,(H,21,25)(H,22,26)
Definition date:	2023-06-22
Last modified:	2024-09-27
Release date:	2024-03-06
Identifier:	methyl 2-formyl-2-[4-(undec-10-ynamido)phenyl]hydrazine-1-carboxylate

ODZ

ODZ
Name:	2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide
Formula:	C14 H17 N O4
SMILES:	C[C](CC(O)=C)(NC(=O)Cc1ccc(O)cc1)C=O
InChi:	InChI=1S/C14H17NO4/c1-10(17)8-14(2,9-16)15-13(19)7-11-3-5-12(18)6-4-11/h3-6,9,17-18H,1,7-8H2,2H3,(H,15,19)/t14-/m0/s1
Definition date:	2020-02-28
Last modified:	2024-09-27
Release date:	2020-06-24
Identifier:	2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide

QUK

QUK
Name:	8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid
Formula:	C13 H15 N3 O3
SMILES:	NCCCOc1cc(nc2c(N)cccc12)C(O)=O
InChi:	InChI=1S/C13H15N3O3/c14-5-2-6-19-11-7-10(13(17)18)16-12-8(11)3-1-4-9(12)15/h1,3-4,7H,2,5-6,14-15H2,(H,17,18)
Definition date:	2016-05-24
Last modified:	2024-09-27
Release date:	2017-03-01
Identifier:	8-azanyl-4-(3-azanylpropoxy)quinoline-2-carboxylic acid

UV2

UV2
Name:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
Formula:	C22 H33 N3 O8 S2
SMILES:	CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21+/m0/s1
Definition date:	2022-08-26
Last modified:	2024-09-27
Release date:	2022-09-07
Identifier:	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid

S1N

S1N
Name:	(~{E})-4-methylnon-4-enedial
Formula:	C10 H16 O2
SMILES:	CC(CCC=O)=CCCCC=O
InChi:	InChI=1S/C10H16O2/c1-10(7-5-9-12)6-3-2-4-8-11/h6,8-9H,2-5,7H2,1H3/b10-6+
Definition date:	2020-11-05
Last modified:	2024-09-27
Release date:	2020-11-18
Identifier:	(~{E})-4-methylnon-4-enedial

QUM

QUM
Name:	QUINACRINE MUSTARD
Formula:	C23 H28 Cl3 N3 O
SMILES:	ClCCN(CCCl)CCCC(/N=C2c1c(ccc(OC)c1)Nc3c2ccc(Cl)c3)C
InChi:	InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1
Synonyms:	N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE
Definition date:	2002-04-04
Last modified:	2024-09-27
Identifier:	(4S)-N~1~,N~1~-bis(2-chloroethyl)-N~4~-[(9Z)-6-chloro-2-methoxyacridin-9(10H)-ylidene]pentane-1,4-diamine

N63

N63
Name:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
Formula:	C22 H30 F3 N3 O8 S
SMILES:	FC(F)(F)c1cccc(c1)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C22H30F3N3O8S/c1-12(2)8-16(28-21(32)36-11-13-4-3-5-15(9-13)22(23,24)25)19(30)27-17(20(31)37(33,34)35)10-14-6-7-26-18(14)29/h3-5,9,12,14,16-17,20,31H,6-8,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20?/m0/s1
Definition date:	2022-01-19
Last modified:	2024-09-27
Release date:	2022-05-04
Identifier:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

AMU

AMU
Name:	N-acetyl-beta-muramic acid
Formula:	C11 H19 N O8
SMILES:	O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C
InChi:	InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1
Synonyms:	N-acetyl-muramic acid
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose

VBA

VBA
Name:	[(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate
Formula:	C21 H24 N6 O6 S
SMILES:	C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4ccn(Cc3ccccc3)n4)=O)O)O
InChi:	InChI=1S/C21H24N6O6S/c22-34(31,32)33-11-14-8-17(20(30)18(14)28)25-21-15(9-23-12-24-21)19(29)16-6-7-27(26-16)10-13-4-2-1-3-5-13/h1-7,9,12,14,17-18,20,28,30H,8,10-11H2,(H2,22,31,32)(H,23,24,25)/t14-,17-,18-,20+/m1/s1
Definition date:	2020-07-22
Last modified:	2024-09-27
Release date:	2021-03-24
Identifier:	[(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate

AMV

AMV
Name:	methyl 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside
Formula:	C12 H21 N O8
SMILES:	O=C(O)C(OC1C(O)C(OC(OC)C1NC(=O)C)CO)C
InChi:	InChI=1S/C12H21NO8/c1-5(11(17)18)20-10-8(13-6(2)15)12(19-3)21-7(4-14)9(10)16/h5,7-10,12,14,16H,4H2,1-3H3,(H,13,15)(H,17,18)/t5-,7-,8-,9-,10-,12-/m1/s1
Synonyms:	METHYL 2-(ACETYLAMINO)-3-O-[(1R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSIDE
Definition date:	2006-10-25
Last modified:	2024-09-27
Identifier:	methyl 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranoside

N65

N65
Name:	(2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanal
Formula:	C11 H22 N2 O2
SMILES:	CCCC(C)=NCCCC[CH](N)C(O)=O
InChi:	InChI=1S/C11H22N2O2/c1-3-6-9(2)13-8-5-4-7-10(12)11(14)15/h10H,3-8,12H2,1-2H3,(H,14,15)/b13-9+/t10-/m0/s1
Definition date:	2019-11-13
Last modified:	2024-09-27
Release date:	2020-06-03
Identifier:	(2~{S})-2-azanyl-6-[(~{E})-pentan-2-ylideneamino]hexanoic acid

X3I

X3I
Name:	(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)
Formula:	C28 H43 F O2
SMILES:	FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCC#C
InChi:	InChI=1S/C28H43FO2/c1-5-16-31-22-12-14-27(3)20(17-22)7-9-23-25-11-10-24(19(2)6-8-21(30)18-29)28(25,4)15-13-26(23)27/h1,19-20,22-26H,6-18H2,2-4H3/t19-,20-,22-,23+,24-,25+,26+,27+,28-/m1/s1
Definition date:	2022-10-26
Last modified:	2024-09-27
Release date:	2023-11-15
Identifier:	(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)

LJN

LJN
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H17 N4 O8 P
SMILES:	CC(=O)NCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:	InChI=1S/C10H17N4O8P/c1-5(15)11-2-6-3-14(13-12-6)10-9(17)8(16)7(22-10)4-21-23(18,19)20/h3,7-10,16-17H,2,4H2,1H3,(H,11,15)(H2,18,19,20)/t7-,8-,9-,10-/m1/s1
Definition date:	2019-08-20
Last modified:	2024-09-27
Release date:	2020-03-18
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

X3K

X3K
Name:	N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
Formula:	C16 H13 N3 O
SMILES:	C=CC(=O)Nc1cccc(c1)c2ccnc3[nH]ccc23
InChi:	InChI=1S/C16H13N3O/c1-2-15(20)19-12-5-3-4-11(10-12)13-6-8-17-16-14(13)7-9-18-16/h2-10H,1H2,(H,17,18)(H,19,20)
Synonyms:	N-(3-(1h-pyrrolo[2,3-B]pyridin-4-yl)phenyl)acrylamide
Definition date:	2023-05-31
Last modified:	2024-09-27
Release date:	2023-07-05
Identifier:	~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide

YHA

YHA
Name:	Homocitrulline
Formula:	C7 H15 N3 O3
SMILES:	NC(CCCCNC(N)=O)C(=O)O
InChi:	InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
Synonyms:	N~6~-carbamoyl-L-lysine
Definition date:	2021-03-04
Last modified:	2024-09-27
Release date:	2022-05-25
Identifier:	N~6~-carbamoyl-L-lysine

UVB

UVB
Name:	4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde
Formula:	C12 H15 N O4 S
SMILES:	O[CH]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C12H15NO4S/c14-9-10-3-5-12(6-4-10)18(16,17)13-7-1-2-11(15)8-13/h3-6,9,11,15H,1-2,7-8H2/t11-/m0/s1
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde

XZK

XZK
Name:	N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide
Formula:	C14 H10 Cl N3 O4
SMILES:	O=C(Nc1ccc(cc1)C(N)=O)c1cc(ccc1Cl)[N+]([O-])=O
InChi:	InChI=1S/C14H10ClN3O4/c15-12-6-5-10(18(21)22)7-11(12)14(20)17-9-3-1-8(2-4-9)13(16)19/h1-7H,(H2,16,19)(H,17,20)
Definition date:	2022-12-15
Last modified:	2024-09-27
Release date:	2024-03-20
Identifier:	N-(4-carbamoylphenyl)-2-chloro-5-nitrobenzamide

OTO

OTO
Name:	1-cyclopropylcarbonylpyrazolo[4,3-c]pyridine-3-carbonitrile
Formula:	C11 H8 N4 O
SMILES:	O=C(C1CC1)n2nc(C#N)c3cnccc23
InChi:	InChI=1S/C11H8N4O/c12-5-9-8-6-13-4-3-10(8)15(14-9)11(16)7-1-2-7/h3-4,6-7H,1-2H2
Definition date:	2022-09-20
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	1-cyclopropylcarbonylpyrazolo[4,3-c]pyridine-3-carbonitrile

BTW

BTW
Name:	(2S,3R)-2-benzyl-3-sulfanylbutanoic acid
Formula:	C11 H14 O2 S
SMILES:	O=C(O)C(C(S)C)Cc1ccccc1
InChi:	InChI=1S/C11H14O2S/c1-8(14)10(11(12)13)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,13)/t8-,10-/m1/s1
Synonyms:	(2S,3R)-2-benzyl-3-mercaptobutanoic acid
Definition date:	2009-07-09
Last modified:	2024-09-27
Identifier:	(2S,3R)-2-benzyl-3-sulfanylbutanoic acid

PN7

PN7
Name:	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide
Formula:	C11 H23 N2 O7 P S
SMILES:	OC(C(C)(COP(O)(O)=O)C)C(=O)NCCC(NCCS)=O
InChi:	InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m1/s1
Definition date:	2015-07-16
Last modified:	2024-09-27
Release date:	2016-01-20
Identifier:	N~3~-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide

YHD

YHD
Name:	N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide
Formula:	C20 H25 B N2 O3
SMILES:	O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1C
InChi:	InChI=1S/C20H25BN2O3/c1-23-13-5-8-18(23)20(24)22-19(21(25)26)14-15-9-11-17(12-10-15)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,25-26H,5,8,13-14H2,1H3,(H,22,24)/t18-,19-/m0/s1
Definition date:	2021-03-08
Last modified:	2024-09-27
Release date:	2021-09-22
Identifier:	N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide

UHC

UHC
Name:	~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate
Formula:	C19 H35 N2 O9 P S
SMILES:	CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C19H35N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h17,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t17-/m1/s1
Definition date:	2023-06-02
Last modified:	2024-09-27
Release date:	2023-11-15
Identifier:	~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate

PN8

PN8
Name:	(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol
Formula:	C7 H14 N3 O4
SMILES:	O[CH]1C[CH](O)[CH](CN[N]#N)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14N3O4/c8-10-9-2-3-4(11)1-5(12)7(14)6(3)13/h3-7,9,11-14H,1-2H2/t3-,4-,5-,6+,7+/m0/s1
Definition date:	2020-04-26
Last modified:	2024-09-27
Release date:	2021-05-12
Identifier:	(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[(azanylidyne-$l^{4}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol

UVE

UVE
Name:	4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde
Formula:	C15 H13 N O4 S
SMILES:	O=Cc1ccc(cc1)[S](=O)(=O)N2CCOc3ccccc23
InChi:	InChI=1S/C15H13NO4S/c17-11-12-5-7-13(8-6-12)21(18,19)16-9-10-20-15-4-2-1-3-14(15)16/h1-8,11H,9-10H2
Definition date:	2021-03-23
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)benzaldehyde

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