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V46

V46
Name:	(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C21 H30 Cl N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H30ClN3O8S/c1-12(2)8-16(25-21(29)33-11-13-4-3-5-15(22)9-13)19(27)24-17(20(28)34(30,31)32)10-14-6-7-23-18(14)26/h3-5,9,12,14,16-17,20,28H,6-8,10-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t14-,16-,17-,20-/m0/s1
Definition date:	2022-01-19
Last modified:	2024-09-27
Release date:	2022-05-04
Identifier:	(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

UPJ

UPJ
Name:	1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide
Formula:	C15 H20 N2 O2
SMILES:	N(c1ccccc1)(C)C(C2CCN(C(C)=O)CC2)=O
InChi:	InChI=1S/C15H20N2O2/c1-12(18)17-10-8-13(9-11-17)15(19)16(2)14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3
Definition date:	2020-05-26
Last modified:	2024-09-27
Release date:	2020-06-10
Identifier:	1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide

UPK

UPK
Name:	2-(hydroxymethyl)-5-(2-phenylimidazol-1-yl)phenol
Formula:	C16 H12 N2 O2
SMILES:	Oc1cc(ccc1C=O)n2ccnc2c3ccccc3
InChi:	InChI=1S/C16H12N2O2/c19-11-13-6-7-14(10-15(13)20)18-9-8-17-16(18)12-4-2-1-3-5-12/h1-11,20H
Definition date:	2021-03-04
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	2-oxidanyl-4-(2-phenylimidazol-1-yl)benzaldehyde

TX2

TX2
Name:	5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine
Formula:	C12 H20 N3 O7 P S
SMILES:	O=P(O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)NCCS
InChi:	InChI=1S/C12H20N3O7PS/c1-7-5-15(12(18)14-11(7)17)10-4-8(16)9(22-10)6-21-23(19,20)13-2-3-24/h5,8-10,16,24H,2-4,6H2,1H3,(H2,13,19,20)(H,14,17,18)/t8-,9+,10+/m0/s1
Definition date:	2009-10-01
Last modified:	2024-09-27
Identifier:	5'-O-{(R)-hydroxy[(2-sulfanylethyl)amino]phosphoryl}thymidine

V48

V48
Name:	(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate
Formula:	C16 H13 N O6
SMILES:	COc1cccc(CC(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)c1
InChi:	InChI=1S/C16H13NO6/c1-22-13-4-2-3-11(7-13)9-16(19)23-15-8-12(10-18)5-6-14(15)17(20)21/h2-8,10H,9H2,1H3
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(5-methanoyl-2-nitro-phenyl) 2-(3-methoxyphenyl)ethanoate

T3R

T3R
Name:	N,5-dimethyl-L-norleucine
Formula:	C8 H17 N O2
SMILES:	CNC(CCC(C)C)C(=O)O
InChi:	InChI=1S/C8H17NO2/c1-6(2)4-5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t7-/m0/s1
Definition date:	2022-07-15
Last modified:	2024-09-27
Release date:	2023-05-24
Identifier:	N,5-dimethyl-L-norleucine

V4B

V4B
Name:	[5-methanoyl-2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl] 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
Formula:	C15 H9 F3 N2 O5
SMILES:	Cc1nc(ccc1C(=O)Oc2cc(C=O)ccc2[N+]([O-])=O)C(F)(F)F
InChi:	InChI=1S/C15H9F3N2O5/c1-8-10(3-5-13(19-8)15(16,17)18)14(22)25-12-6-9(7-21)2-4-11(12)20(23)24/h2-7H,1H3
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(5-methanoyl-2-nitro-phenyl) 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

ZUV

ZUV
Name:	ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate
Formula:	C17 H31 F N O4 P
SMILES:	FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC
InChi:	InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1
Definition date:	2023-04-04
Last modified:	2024-09-27
Release date:	2024-04-17
Identifier:	ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate

TX6

TX6
Name:	(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
Formula:	C17 H21 N3 O2
SMILES:	N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O
InChi:	InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1
Definition date:	2015-08-20
Last modified:	2024-09-27
Release date:	2016-08-10
Identifier:	(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile

SAL

SAL
Name:	2-HYDROXYBENZOIC ACID
Formula:	C7 H6 O3
SMILES:	O=C(O)c1ccccc1O
InChi:	InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
Synonyms:	SALICYLIC ACID
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-hydroxybenzoic acid

TIG

TIG
Name:	N-(2-aminoethyl)-L-tryptophan
Formula:	C13 H17 N3 O2
SMILES:	O=C(O)C(NCCN)Cc2c1ccccc1nc2
InChi:	InChI=1S/C13H17N3O2/c14-5-6-15-12(13(17)18)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,15-16H,5-7,14H2,(H,17,18)/t12-/m0/s1
Definition date:	2010-10-14
Last modified:	2024-09-27
Identifier:	N-(2-aminoethyl)-L-tryptophan

UPQ

UPQ
Name:	4-(4-methylimidazol-1-yl)benzaldehyde
Formula:	C11 H10 N2 O
SMILES:	Cc1cn(cn1)c2ccc(C=O)cc2
InChi:	InChI=1S/C11H10N2O/c1-9-6-13(8-12-9)11-4-2-10(7-14)3-5-11/h2-8H,1H3
Definition date:	2021-03-04
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	4-(4-methylimidazol-1-yl)benzaldehyde

WFP

WFP
Name:	3,5-difluoro-L-phenylalanine
Formula:	C9 H9 F2 N O2
SMILES:	N[CH](Cc1cc(F)cc(F)c1)C(O)=O
InChi:	InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
Definition date:	2009-12-13
Last modified:	2024-09-27
Identifier:	(2S)-2-azanyl-3-(3,5-difluorophenyl)propanoic acid

T3V

T3V
Name:	1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
Formula:	C12 H15 F N2 O3 S
SMILES:	N2(CCN(S(c1ccccc1F)(=O)=O)CC2)C(=O)C
InChi:	InChI=1S/C12H15FN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-5-3-2-4-11(12)13/h2-5H,6-9H2,1H3
Definition date:	2020-03-16
Last modified:	2024-09-27
Release date:	2020-03-25
Identifier:	1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

XTJ

XTJ
Name:	(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-oxo-1-({(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)propan-2-yl]carbamate
Formula:	C21 H28 F N3 O5
SMILES:	C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2cccc(c2)F)=O)CCN3
InChi:	InChI=1S/C21H28FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,13,15,17-18,26H,4-7,9-12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
Definition date:	2021-01-12
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	(3-fluorophenyl)methyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate

TIH

TIH
Name:	BETA(2-THIENYL)ALANINE
Formula:	C7 H9 N O2 S
SMILES:	O=C(O)C(N)Cc1sccc1
InChi:	InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-thiophen-2-yl-L-alanine

VKC

VKC
Name:	(2-hydroxyethoxy)acetic acid
Formula:	C4 H8 O4
SMILES:	[O-]C(=O)COCCO
InChi:	InChI=1S/C4H8O4/c5-1-2-8-3-4(6)7/h5H,1-3H2,(H,6,7)/p-1
Definition date:	2013-10-29
Last modified:	2024-09-27
Release date:	2014-01-22
Identifier:	(2-hydroxyethoxy)acetate

V4F

V4F
Name:	8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid
Formula:	C12 H13 N2 O6 P
SMILES:	NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H13N2O6P/c13-5-7-2-1-3-8-10(20-6-21(17,18)19)4-9(12(15)16)14-11(7)8/h1-4H,5-6,13H2,(H,15,16)(H2,17,18,19)
Definition date:	2023-02-21
Last modified:	2024-09-27
Release date:	2023-07-19
Identifier:	8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid

XD1

XD1
Name:	(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C8 H14 N2 O3 S
SMILES:	O=C(O)C1NC(SC1(C)C)C(N)C=O
InChi:	InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1
Synonyms:	6-aminopenicillian, bound form
Definition date:	2010-06-08
Last modified:	2024-09-27
Identifier:	(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

XD2

XD2
Name:	(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C18 H20 N6 O5 S2
SMILES:	O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C
InChi:	InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1
Synonyms:	Cefamandole, bound form
Definition date:	2010-06-09
Last modified:	2024-09-27
Identifier:	(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

V4H

V4H
Name:	4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde
Formula:	C13 H15 N O3
SMILES:	O[CH]1CCCN(C1)C(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C13H15NO3/c15-9-10-3-5-11(6-4-10)13(17)14-7-1-2-12(16)8-14/h3-6,9,12,16H,1-2,7-8H2/t12-/m1/s1
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde

IWW

IWW
Name:	[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
Formula:	C14 H12 B2 Cl2 O4
SMILES:	c1(cc(c(cc1)C=Cc2ccc(cc2Cl)B(O)O)Cl)B(O)O
InChi:	InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+
Definition date:	2016-12-07
Last modified:	2024-09-27
Release date:	2017-09-27
Identifier:	[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid

XTM

XTM
Name:	N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C21 H30 F N3 O5
SMILES:	C2(=O)C(CC(NC(C(CC(C)C)NC(OCc1cccc(F)c1)=O)=O)CO)CCN2
InChi:	InChI=1S/C21H30FN3O5/c1-13(2)8-18(25-21(29)30-12-14-4-3-5-16(22)9-14)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h3-5,9,13,15,17-18,26H,6-8,10-12H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
Definition date:	2021-01-13
Last modified:	2024-09-27
Release date:	2022-12-07
Identifier:	N~2~-{[(3-fluorophenyl)methoxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

ZV4

ZV4
Name:	(2S)-2-azanyl-3-(4-phosphonophenyl)propanoic acid
Formula:	C9 H12 N O5 P
SMILES:	N[CH](Cc1ccc(cc1)[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C9H12NO5P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1
Synonyms:	phosphophenylalanine
Definition date:	2023-04-06
Last modified:	2024-09-27
Release date:	2023-04-19
Identifier:	(2~{S})-2-azanyl-3-(4-phosphonophenyl)propanoic acid

XTP

XTP
Name:	benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:	C21 H29 N3 O5
SMILES:	C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2ccccc2)=O)CCN3
InChi:	InChI=1S/C21H29N3O5/c25-12-17(11-16-8-9-22-19(16)26)23-20(27)18(10-14-6-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-5,14,16-18,25H,6-13H2,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
Definition date:	2021-01-13
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate

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