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KAH

KAH
Name:	5-AMINO-4-HYDROXYHEXANOIC ACID
Formula:	C6 H13 N O3
SMILES:	O=C(O)CCC(O)C(N)C
InChi:	InChI=1S/C6H13NO3/c1-4(7)5(8)2-3-6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m1/s1
Synonyms:	4-KETO-5-AMINO-HEXANOIC ACID
Definition date:	2001-07-09
Last modified:	2024-09-27
Identifier:	(4R,5R)-5-amino-4-hydroxyhexanoic acid

WIO

WIO
Name:	(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H36 F N3 O9 S
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H36FN3O9S/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:	2022-09-13
Last modified:	2024-09-27
Release date:	2022-09-21
Identifier:	(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

MBD

MBD
Name:	3-METHYLCATECHOL
Formula:	C7 H8 O2
SMILES:	Oc1c(cccc1O)C
InChi:	InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
Synonyms:	3-METHYL-BENZENE-1,2-DIOL
Definition date:	2001-12-19
Last modified:	2024-09-27
Identifier:	3-methylbenzene-1,2-diol

OSL

OSL
Name:	(2R)-2-hydroxy-3-(sulfooxy)propanoic acid
Formula:	C3 H6 O7 S
SMILES:	O=S(=O)(OCC(O)C(=O)O)O
InChi:	InChI=1S/C3H6O7S/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/t2-/m1/s1
Definition date:	2010-11-10
Last modified:	2024-09-27
Identifier:	(2R)-2-hydroxy-3-(sulfooxy)propanoic acid

PKY

PKY
Name:	[4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid
Formula:	C10 H12 B N4 O6 P
SMILES:	NC(=O)c1cccc(c1)c2cn(CB(O)O[P](O)(O)=O)nn2
InChi:	InChI=1S/C10H12BN4O6P/c12-10(16)8-3-1-2-7(4-8)9-5-15(14-13-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H2,12,16)(H2,18,19,20)
Definition date:	2019-08-16
Last modified:	2024-09-27
Release date:	2020-06-24
Identifier:	[4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid

WIQ

WIQ
Name:	3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5S)-5-(methoxymethyl)-1-(prop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide
Formula:	C26 H30 Cl N7 O3
SMILES:	CCC(=O)N1CC(CC1COC)n1nc(C#Cc2cc3ncn(C4CC4)c3cc2Cl)c(c1NC)C(N)=O
InChi:	InChI=1S/C26H30ClN7O3/c1-4-23(35)32-12-17(10-18(32)13-37-3)34-26(29-2)24(25(28)36)20(31-34)8-5-15-9-21-22(11-19(15)27)33(14-30-21)16-6-7-16/h9,11,14,16-18,29H,4,6-7,10,12-13H2,1-3H3,(H2,28,36)/t17-,18+/m0/s1
Definition date:	2023-10-04
Last modified:	2024-09-27
Release date:	2024-02-07
Identifier:	3-[(6-chloro-1-cyclopropyl-1H-benzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-propanoylpyrrolidin-3-yl]-5-(methylamino)-1H-pyrazole-4-carboxamide

SUU

SUU
Name:	(E)-3-(3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl)-2-cyanoacrylamide bound form
Formula:	C16 H13 N5 O
SMILES:	NC(=O)C(C#N)Cc1cccc(c1)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C16H13N5O/c17-8-12(15(18)22)7-10-2-1-3-11(6-10)14-13-4-5-19-16(13)21-9-20-14/h1-6,9,12H,7H2,(H2,18,22)(H,19,20,21)/t12-/m0/s1
Definition date:	2022-07-11
Last modified:	2024-09-27
Release date:	2022-08-31
Identifier:	(2S)-2-cyano-3-[(3M)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propanamide

MQ2

MQ2
Name:	~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
Formula:	C25 H32 Br N3 O2
SMILES:	CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1
InChi:	InChI=1S/C25H32BrN3O2/c1-3-25(4-2,19-30)24(31)27-23-7-5-6-21(16-23)18-29-14-12-28(13-15-29)17-20-8-10-22(26)11-9-20/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3,(H,27,31)
Definition date:	2019-10-19
Last modified:	2024-09-27
Release date:	2021-07-14
Identifier:	~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide

P8C

P8C
Name:	[(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C24 H40 F2 N3 O8 S
SMILES:	CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCC(F)(F)CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:	InChI=1S/C24H38F2N3O8S/c1-13(2)9-18(21(31)28-19(22(32)38(34,35)36)11-15-5-8-27-20(15)30)29-23(33)37-12-16-10-17(16)14-3-6-24(25,26)7-4-14/h13-19,22,32H,3-12H2,1-2H3,(H3-2,27,28,29,30,31,33,34,35,36)/q-1/p+2/t15-,16+,17+,18-,19-,22+/m0/s1
Definition date:	2022-05-26
Last modified:	2024-09-27
Release date:	2022-06-22
Identifier:	[(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

MQ4

MQ4
Name:	(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid
Formula:	C9 H10 F3 N O3
SMILES:	C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F
InChi:	InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1
Definition date:	2019-04-10
Last modified:	2024-09-27
Release date:	2019-09-18
Identifier:	(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid

U2M

U2M
Name:	(2S)-2-amino-7-sulfanylheptanoic acid
Formula:	C7 H15 N O2 S
SMILES:	NC(C(O)=O)CCCCCS
InChi:	InChI=1S/C7H15NO2S/c8-6(7(9)10)4-2-1-3-5-11/h6,11H,1-5,8H2,(H,9,10)/t6-/m0/s1
Definition date:	2020-04-09
Last modified:	2024-09-27
Release date:	2021-04-21
Identifier:	(2S)-2-amino-7-sulfanylheptanoic acid

KAQ

KAQ
Name:	(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide
Formula:	C22 H26 N4 O S
SMILES:	CS[CH]1CN[CH](C1)C(=O)N[CH](CN)Cc2ccc(cc2)c3ccc(cc3)C#N
InChi:	InChI=1S/C22H26N4OS/c1-28-20-11-21(25-14-20)22(27)26-19(13-24)10-15-2-6-17(7-3-15)18-8-4-16(12-23)5-9-18/h2-9,19-21,25H,10-11,13-14,24H2,1H3,(H,26,27)/t19-,20-,21-/m0/s1
Definition date:	2019-05-08
Last modified:	2024-09-27
Release date:	2019-08-28
Identifier:	(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-methylsulfanyl-pyrrolidine-2-carboxamide

WIX

WIX
Name:	(1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C23 H34 Cl N3 O9 S
SMILES:	Clc1cccc(c1)C(C)(O)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C23H34ClN3O9S/c1-13(2)9-17(27-22(31)36-12-23(3,32)15-5-4-6-16(24)11-15)20(29)26-18(21(30)37(33,34)35)10-14-7-8-25-19(14)28/h4-6,11,13-14,17-18,21,30,32H,7-10,12H2,1-3H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t14-,17-,18-,21-,23-/m0/s1
Definition date:	2022-09-13
Last modified:	2024-09-27
Release date:	2022-09-21
Identifier:	(1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

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

TO4

TO4
Name:	propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate
Formula:	C15 H30 F O2 P
SMILES:	P(CCCCCCCCCC[C@H]=C)(F)(=O)OC(C)C
InChi:	InChI=1S/C15H30FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h4,15H,1,5-14H2,2-3H3/t19-/m1/s1
Synonyms:	11-dodecenyl-phosphonofluoridic acid 1-methylethyl ester
Definition date:	2020-03-25
Last modified:	2024-09-27
Release date:	2020-04-08
Identifier:	propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate

QFG

QFG
Name:	{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C16 H16 N4 O4
SMILES:	O=C1C(N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc2
InChi:	InChI=1S/C16H16N4O4/c17-11(6-7-13(18)21)15-19-12(8-10-4-2-1-3-5-10)16(24)20(15)9-14(22)23/h1-5,8,17H,6-7,9H2,(H2,18,21)(H,22,23)/b12-8+,17-11+
Synonyms:	CHROMOPHORE (GLN-PHE-GLY)
Definition date:	2011-10-13
Last modified:	2024-09-27
Identifier:	{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

KAS

KAS
Name:	3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid
Formula:	C10 H11 B N3 O7 P
SMILES:	OC(c1cccc(c1)c2cn(CB(OP(=O)(O)O)O)nn2)=O
InChi:	InChI=1S/C10H11BN3O7P/c15-10(16)8-3-1-2-7(4-8)9-5-14(13-12-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H,15,16)(H2,18,19,20)
Definition date:	2019-08-16
Last modified:	2024-09-27
Release date:	2020-06-24
Identifier:	3-(1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazol-4-yl)benzoic acid

OSS

OSS
Name:	6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHYLTHIO)OCTANOIC ACID
Formula:	C11 H23 N O3 S3
SMILES:	O=C(O)CCCCC(SSCCO)CCSCN
InChi:	InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(6S)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid

LWZ

LWZ
Name:	3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide
Formula:	C6 H10 N4 O S2
SMILES:	SC(S)CC(=O)NCc1c[nH]nn1
InChi:	InChI=1S/C6H10N4OS2/c11-5(1-6(12)13)7-2-4-3-8-10-9-4/h3,6,12-13H,1-2H2,(H,7,11)(H,8,9,10)
Definition date:	2019-09-25
Last modified:	2024-09-27
Release date:	2020-08-05
Identifier:	3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide

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

KAT

KAT
Name:	(4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone
Formula:	C13 H15 N5 O
SMILES:	C1N(CCN(C1)C(n2ccnn2)=O)c3ccccc3
InChi:	InChI=1S/C13H15N5O/c19-13(18-7-6-14-15-18)17-10-8-16(9-11-17)12-4-2-1-3-5-12/h1-7H,8-11H2
Definition date:	2018-04-20
Last modified:	2024-09-27
Release date:	2018-11-21
Identifier:	(4-phenylpiperazin-1-yl)(1H-1,2,3-triazol-1-yl)methanone

WJ0

WJ0
Name:	(1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid
Formula:	C23 H32 Cl N3 O9 S
SMILES:	O=C1N=CCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC(C)(O)c1cccc(Cl)c1)C(O)S(=O)(=O)O
InChi:	InChI=1S/C23H32ClN3O9S/c1-13(2)9-17(27-22(31)36-12-23(3,32)15-5-4-6-16(24)11-15)20(29)26-18(21(30)37(33,34)35)10-14-7-8-25-19(14)28/h4-6,8,11,13-14,17-18,21,30,32H,7,9-10,12H2,1-3H3,(H,26,29)(H,27,31)(H,33,34,35)/t14-,17-,18-,21+,23+/m0/s1
Definition date:	2022-09-13
Last modified:	2024-09-27
Release date:	2022-09-21
Identifier:	(1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid

PL7

PL7
Name:	(2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID
Formula:	C16 H18 N2 O9
SMILES:	O=C(O)CCC(=NOCC(C(=O)O)NC(=O)COc1ccccc1)/C(=O)O
InChi:	InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1
Synonyms:	PHENYLACETYL LACTIVICIN
Definition date:	2006-12-23
Last modified:	2024-09-27
Identifier:	(2E)-2-({(2S)-2-carboxy-2-[(phenoxyacetyl)amino]ethoxy}imino)pentanedioic acid

SV1

SV1
Name:	2-phenylethyl 2-(4-azanyl-2-methanoyl-phenyl)ethanoate
Formula:	C17 H17 N O3
SMILES:	O=C(OCCc1ccccc1)Cc2c(cc(N)cc2)C=O
InChi:	InChI=1S/C17H17NO3/c18-16-7-6-14(15(10-16)12-19)11-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11,18H2
Definition date:	2012-12-04
Last modified:	2024-09-27
Release date:	2013-02-08
Identifier:	2-phenylethyl (4-amino-2-formylphenyl)acetate

P8K

P8K
Name:	hexyl(octoxy)phosphinic acid
Formula:	C14 H31 O3 P
SMILES:	CCCCCCCCO[P](O)(=O)CCCCCC
InChi:	InChI=1S/C14H31O3P/c1-3-5-7-9-10-11-13-17-18(15,16)14-12-8-6-4-2/h3-14H2,1-2H3,(H,15,16)
Definition date:	2020-04-17
Last modified:	2024-09-27
Release date:	2022-07-06
Identifier:	hexyl(octoxy)phosphinic acid

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