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NIT

NIT
Name:	4-NITROANILINE
Formula:	C6 H6 N2 O2
SMILES:	O=[N+]([O-])c1ccc(N)cc1
InChi:	InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
Synonyms:	PARANITROANILINE
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-nitroaniline

5GH

5GH
Name:	ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate
Formula:	C20 H26 N2 O4
SMILES:	N2CCC(CC(NC(CCc1ccccc1)=O)[C@H]=[C@H]C(OCC)=O)C2=O
InChi:	InChI=1S/C20H26N2O4/c1-2-26-19(24)11-9-17(14-16-12-13-21-20(16)25)22-18(23)10-8-15-6-4-3-5-7-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,21,25)(H,22,23)/b11-9-/t16-,17+/m0/s1
Definition date:	2015-09-24
Last modified:	2024-09-27
Release date:	2016-03-30
Identifier:	ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate

NXL

NXL
Name:	(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide
Formula:	C7 H13 N3 O6 S
SMILES:	O=CN1C(C(N)=O)CCC(C1)NOS(=O)(O)=O
InChi:	InChI=1S/C7H13N3O6S/c8-7(12)6-2-1-5(3-10(6)4-11)9-16-17(13,14)15/h4-6,9H,1-3H2,(H2,8,12)(H,13,14,15)/t5-,6+/m1/s1
Synonyms:	avibactam, bound form
Definition date:	2012-01-25
Last modified:	2024-09-27
Identifier:	(2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide

ZXW

ZXW
Name:	5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
Formula:	C15 H24 N7 O15 P3 S
SMILES:	NC(CNC(CSP(OP(OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)(=O)O)(O)=O)=O)C=O
InChi:	InChI=1S/C15H24N7O15P3S/c16-6(15(26)27)1-18-8(23)3-41-40(32,33)37-39(30,31)36-38(28,29)34-2-7-10(24)11(25)14(35-7)22-5-21-9-12(17)19-4-20-13(9)22/h4-7,10-11,14,24-25H,1-3,16H2,(H,18,23)(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,17,19,20)/t6-,7+,10+,11+,14+/m0/s1
Definition date:	2018-01-18
Last modified:	2024-09-27
Release date:	2018-08-22
Identifier:	5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine

STE

STE
Name:	STEARIC ACID
Formula:	C18 H36 O2
SMILES:	O=C(O)CCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	octadecanoic acid

XPC

XPC
Name:	(3S,4R)-4-aminopyrrolidine-3-carboxylic acid
Formula:	C5 H10 N2 O2
SMILES:	O=C(O)C1CNCC1N
InChi:	InChI=1S/C5H10N2O2/c6-4-2-7-1-3(4)5(8)9/h3-4,7H,1-2,6H2,(H,8,9)/t3-,4-/m0/s1
Synonyms:	(3R,4S)-3-Aminopyrrolidine-4-carboxylic acid
Definition date:	2008-02-05
Last modified:	2024-09-27
Identifier:	(3S,4R)-4-aminopyrrolidine-3-carboxylic acid

5GI

5GI
Name:	~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
Formula:	C22 H25 F N4 O5
SMILES:	Cc1onc(c1)C(=O)N[CH](Cc2ccc(F)cc2)C(=O)N[CH](C[CH]3CCCNC3=O)C=O
InChi:	InChI=1S/C22H25FN4O5/c1-13-9-19(27-32-13)22(31)26-18(10-14-4-6-16(23)7-5-14)21(30)25-17(12-28)11-15-3-2-8-24-20(15)29/h4-7,9,12,15,17-18H,2-3,8,10-11H2,1H3,(H,24,29)(H,25,30)(H,26,31)/t15-,17-,18-/m0/s1
Definition date:	2016-08-25
Last modified:	2024-09-27
Release date:	2017-05-31
Identifier:	~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

QT4

QT4
Name:	~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide
Formula:	C14 H17 B F2 N3 O
SMILES:	CC(=O)NCc1ccc2Cc3n(c(C)cc3C)[B](F)(F)n12
InChi:	InChI=1S/C14H17BF2N3O/c1-9-6-10(2)19-14(9)7-12-4-5-13(8-18-11(3)21)20(12)15(19,16)17/h4-6H,7-8H2,1-3H3,(H,18,21)
Definition date:	2019-12-17
Last modified:	2024-09-27
Release date:	2020-05-06
Identifier:	~{N}-[[2,2-bis(fluoranyl)-10,12-dimethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9,11-tetraen-4-yl]methyl]ethanamide

PLF

PLF
Name:	2-[5-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROPIONIC ACID
Formula:	C9 H14 N4 O2
SMILES:	O=C(O)C(n1nnc(c1)C2NCCC2)C
InChi:	InChI=1S/C9H14N4O2/c1-6(9(14)15)13-5-8(11-12-13)7-3-2-4-10-7/h5-7,10H,2-4H2,1H3,(H,14,15)/t6-,7-/m0/s1
Definition date:	2011-12-08
Last modified:	2024-09-27
Identifier:	(2S)-2-{4-[(2S)-pyrrolidin-2-yl]-1H-1,2,3-triazol-1-yl}propanoic acid

MB8

MB8
Name:	(2Z)-2-methylbut-2-enoic acid
Formula:	C5 H8 O2
SMILES:	O=C(O)C(=C/C)C
InChi:	InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
Definition date:	2012-09-21
Last modified:	2024-09-27
Release date:	2014-05-07
Identifier:	(2Z)-2-methylbut-2-enoic acid

PLG

PLG
Name:	N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]
Formula:	C10 H15 N2 O7 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNCC(=O)O)C
InChi:	InChI=1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
Synonyms:	N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE
Definition date:	1999-12-01
Last modified:	2024-09-27
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)glycine

NXN

NXN
Name:	2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE
Formula:	C10 H11 Cl2 N O2 S
SMILES:	Clc1cc(Cl)ccc1OCC(=O)NCCS
InChi:	InChI=1S/C10H11Cl2NO2S/c11-7-1-2-9(8(12)5-7)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)
Synonyms:	DICA
Definition date:	2004-02-27
Last modified:	2024-09-27
Identifier:	2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide

W2C

W2C
Name:	(2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide
Formula:	C22 H24 N4 O2
SMILES:	O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCC(O)C3
InChi:	InChI=1S/C22H24N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,14,19-21,24-25,27H,9-12H2,(H,26,28)/b24-14+/t19-,20-,21-/m0/s1
Definition date:	2013-10-31
Last modified:	2024-09-27
Release date:	2014-03-19
Identifier:	(2S,4S)-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]-4-hydroxypiperidine-2-carboxamide

UFH

UFH
Name:	2-bromanyl-4-imidazol-1-yl-benzaldehyde
Formula:	C10 H7 Br N2 O
SMILES:	Brc1cc(ccc1C=O)n2ccnc2
InChi:	InChI=1S/C10H7BrN2O/c11-10-5-9(2-1-8(10)6-14)13-4-3-12-7-13/h1-7H
Definition date:	2021-02-12
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	2-bromanyl-4-imidazol-1-yl-benzaldehyde

NIY

NIY
Name:	META-NITRO-TYROSINE
Formula:	C9 H10 N2 O5
SMILES:	O=[N+]([O-])c1cc(ccc1O)CC(C(=O)O)N
InChi:	InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1
Definition date:	2001-10-24
Last modified:	2024-09-27
Identifier:	3-nitro-L-tyrosine

STH

STH
Name:	2-AMINO-4H-1,3-BENZOXATHIIN-4-OL
Formula:	C8 H9 N O2 S
SMILES:	O2c1ccccc1C(O)SC2N
InChi:	InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8+/m1/s1
Definition date:	2004-11-03
Last modified:	2024-09-27
Identifier:	(2S,4R)-2-amino-4H-1,3-benzoxathiin-4-ol

QT7

QT7
Name:	2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide
Formula:	C11 H20 Cl N O3 S
SMILES:	N(CC(C)(C)C)(C1CCS(C1)(=O)=O)C(CCl)=O
InChi:	InChI=1S/C11H20ClNO3S/c1-11(2,3)8-13(10(14)6-12)9-4-5-17(15,16)7-9/h9H,4-8H2,1-3H3/t9-/m1/s1
Definition date:	2019-12-18
Last modified:	2024-09-27
Release date:	2020-12-30
Identifier:	2-chloro-N-(2,2-dimethylpropyl)-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetamide

ZHH

ZHH
Name:	2-(4-METHOXYPHENYL)ETHANAMINE
Formula:	C9 H13 N O
SMILES:	O(c1ccc(cc1)CCN)C
InChi:	InChI=1S/C9H13NO/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6-7,10H2,1H3
Definition date:	2006-10-27
Last modified:	2024-09-27
Identifier:	2-(4-methoxyphenyl)ethanamine

YTH

YTH
Name:	O-phosphono-L-allothreonine
Formula:	C4 H10 N O6 P
SMILES:	O=P(OC(C)C(N)C(=O)O)(O)O
InChi:	InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3-/m0/s1
Definition date:	2014-10-07
Last modified:	2024-09-27
Release date:	2014-12-03
Identifier:	O-phosphono-L-allothreonine

5GM

5GM
Name:	(4S)-2,4-dimethyl-L-norleucine
Formula:	C8 H17 N O2
SMILES:	NC(C(=O)O)(CC(C)CC)C
InChi:	InChI=1S/C8H17NO2/c1-4-6(2)5-8(3,9)7(10)11/h6H,4-5,9H2,1-3H3,(H,10,11)/t6-,8-/m0/s1
Definition date:	2015-09-24
Last modified:	2024-09-27
Release date:	2016-07-20
Identifier:	(4S)-2,4-dimethyl-L-norleucine

Y2W

Y2W
Name:	[(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid
Formula:	C7 H15 N O6 S
SMILES:	N[CH]1C[CH](O)[CH](O)[CH](O)[CH]1C[S](O)(=O)=O
InChi:	InChI=1S/C7H15NO6S/c8-4-1-5(9)7(11)6(10)3(4)2-15(12,13)14/h3-7,9-11H,1-2,8H2,(H,12,13,14)/t3-,4+,5-,6+,7+/m0/s1
Definition date:	2023-11-16
Last modified:	2024-09-27
Release date:	2024-05-08
Identifier:	[(1~{S},2~{R},3~{R},4~{S},6~{R})-6-azanyl-2,3,4-tris(oxidanyl)cyclohexyl]methanesulfonic acid

PLJ

PLJ
Name:	methyl L-prolinate
Formula:	C6 H11 N O2
SMILES:	O=C(OC)C1NCCC1
InChi:	InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/t5-/m0/s1
Definition date:	2011-12-12
Last modified:	2024-09-27
Release date:	2012-11-16
Identifier:	methyl L-prolinate

WHL

WHL
Name:	N,N'-(1,4-phenylene)diacetamide
Formula:	C10 H12 N2 O2
SMILES:	O=C(C)Nc1ccc(cc1)NC(C)=O
InChi:	InChI=1S/C10H12N2O2/c1-7(13)11-9-3-5-10(6-4-9)12-8(2)14/h3-6H,1-2H3,(H,11,13)(H,12,14)
Definition date:	2022-05-04
Last modified:	2024-09-27
Release date:	2022-12-28
Identifier:	N,N'-(1,4-phenylene)diacetamide

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

N4U

N4U
Name:	~{N}-(2-methylpyrimidin-5-yl)propanamide
Formula:	C8 H11 N3 O
SMILES:	CCC(=O)Nc1cnc(C)nc1
InChi:	InChI=1S/C8H11N3O/c1-3-8(12)11-7-4-9-6(2)10-5-7/h4-5H,3H2,1-2H3,(H,11,12)
Definition date:	2022-08-12
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	~{N}-(2-methylpyrimidin-5-yl)propanamide

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