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262

262
Name:	2-FORMYLPHENYL DIHYDROGEN PHOSPHATE
Formula:	C7 H7 O5 P
SMILES:	O=P(Oc1ccccc1C=O)(O)O
InChi:	InChI=1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)
Synonyms:	RU78262
Definition date:	2003-06-20
Last modified:	2024-09-27
Identifier:	2-formylphenyl dihydrogen phosphate

26J

26J
Name:	2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form
Formula:	C20 H25 F3 N4 O2 S
SMILES:	FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)NO
InChi:	InChI=1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2
Definition date:	2013-08-30
Last modified:	2024-09-27
Release date:	2014-02-19
Identifier:	2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one

26X

26X
Name:	1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide
Formula:	C27 H27 N7 O2
SMILES:	CCC(=O)N1CC(C1)n2cc(c3ccncc3)c(n2)c4cccc(NC(=O)c5cn(cn5)C6CC6)c4
InChi:	InChI=1S/C27H27N7O2/c1-2-25(35)32-13-22(14-32)34-15-23(18-8-10-28-11-9-18)26(31-34)19-4-3-5-20(12-19)30-27(36)24-16-33(17-29-24)21-6-7-21/h3-5,8-12,15-17,21-22H,2,6-7,13-14H2,1H3,(H,30,36)
Definition date:	2023-07-11
Last modified:	2024-09-27
Release date:	2024-06-05
Identifier:	1-cyclopropyl-~{N}-[3-[1-(1-propanoylazetidin-3-yl)-4-pyridin-4-yl-pyrazol-3-yl]phenyl]imidazole-4-carboxamide

271

271
Name:	N-methyl-1-phenylmethanamine
Formula:	C8 H11 N
SMILES:	N(C)Cc1ccccc1
InChi:	InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
Definition date:	2007-10-10
Last modified:	2024-09-27
Identifier:	N-methyl-1-phenylmethanamine

27C

27C
Name:	5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinofuranose
Formula:	C9 H18 F O7 P
SMILES:	FC1C(O)C(OC1O)COP(=O)(OCCCC)O
InChi:	InChI=1S/C9H18FO7P/c1-2-3-4-15-18(13,14)16-5-6-8(11)7(10)9(12)17-6/h6-9,11-12H,2-5H2,1H3,(H,13,14)/t6-,7+,8-,9+/m1/s1
Synonyms:	Inhibitor CZ-27 based on arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form
Definition date:	2011-05-11
Last modified:	2024-09-27
Identifier:	5-O-[(S)-butoxy(hydroxy)phosphoryl]-2-deoxy-2-fluoro-alpha-D-arabinofuranose

289

289
Name:	D-glycero-alpha-D-manno-heptopyranose
Formula:	C7 H14 O7
SMILES:	OC1C(O)C(OC(O)C1O)C(O)CO
InChi:	InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4+,5+,6-,7+/m1/s1
Synonyms:	D-glycero-alpha-D-manno-heptose
Definition date:	2007-11-09
Last modified:	2024-09-27
Identifier:	D-glycero-alpha-D-manno-heptopyranose

28D

28D
Name:	(2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile
Formula:	C21 H18 N6 O3
SMILES:	N#C/C(n1ncnc1)=C/c2cc3c(cc2)nnc3c4cc(OC)c(OC)c(OC)c4
InChi:	InChI=1S/C21H18N6O3/c1-28-18-8-14(9-19(29-2)21(18)30-3)20-16-7-13(4-5-17(16)25-26-20)6-15(10-22)27-12-23-11-24-27/h4-9,11-12H,1-3H3,(H,25,26)
Definition date:	2013-09-09
Last modified:	2024-09-27
Release date:	2014-10-22
Identifier:	(2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile

28H

28H
Name:	(2R,3R)-3-hydroxy-2,4-dimethylpentanoic acid
Formula:	C7 H14 O3
SMILES:	O=C(O)C(C)C(O)C(C)C
InChi:	InChI=1S/C7H14O3/c1-4(2)6(8)5(3)7(9)10/h4-6,8H,1-3H3,(H,9,10)/t5-,6-/m1/s1
Definition date:	2013-09-10
Last modified:	2024-09-27
Release date:	2014-05-21
Identifier:	(2R,3R)-3-hydroxy-2,4-dimethylpentanoic acid

28J

28J
Name:	D-alloisoleucine
Formula:	C6 H13 N O2
SMILES:	O=C(O)C(N)C(C)CC
InChi:	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
Definition date:	2013-09-10
Last modified:	2024-09-27
Release date:	2014-05-21
Identifier:	D-alloisoleucine

28K

28K
Name:	(2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid
Formula:	C7 H10 O4
SMILES:	O=C(O)C=CC1(OC1)C(O)C
InChi:	InChI=1S/C7H10O4/c1-5(8)7(4-11-7)3-2-6(9)10/h2-3,5,8H,4H2,1H3,(H,9,10)/b3-2+/t5?,7-/m0/s1
Definition date:	2013-09-10
Last modified:	2024-09-27
Release date:	2014-05-21
Identifier:	(2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid

295

295
Name:	(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
Formula:	C9 H9 F O4
SMILES:	Fc1ccc(cc1)C(O)C(O)C(=O)O
InChi:	InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1
Definition date:	2007-11-27
Last modified:	2024-09-27
Identifier:	(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid

296

296
Name:	(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid
Formula:	C10 H11 F2 N O3
SMILES:	O=C(O)C(F)(F)C(c1ccc(OC)cc1)N
InChi:	InChI=1S/C10H11F2NO3/c1-16-7-4-2-6(3-5-7)8(13)10(11,12)9(14)15/h2-5,8H,13H2,1H3,(H,14,15)/t8-/m1/s1
Definition date:	2007-11-27
Last modified:	2024-09-27
Identifier:	(3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoic acid

299

299
Name:	2,6-DIFORMYL-4-METHYLPHENYL DIHYDROGEN PHOSPHATE
Formula:	C9 H9 O6 P
SMILES:	O=P(Oc1c(cc(cc1C=O)C)C=O)(O)O
InChi:	InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)
Synonyms:	RU78299
Definition date:	2003-06-20
Last modified:	2024-09-27
Identifier:	2,6-diformyl-4-methylphenyl dihydrogen phosphate

29N

29N
Name:	1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one
Formula:	C12 H21 N3 O3
SMILES:	O=C(N1CN(C(=O)CC)CN(C(=O)CC)C1)CC
InChi:	InChI=1S/C12H21N3O3/c1-4-10(16)13-7-14(11(17)5-2)9-15(8-13)12(18)6-3/h4-9H2,1-3H3
Synonyms:	1,1',1''-(1,3,5-triazinane-1,3,5-triyl)triprop-2-en-1-one, bound form
Definition date:	2013-09-12
Last modified:	2024-09-27
Release date:	2014-02-05
Identifier:	1,1',1''-(1,3,5-triazinane-1,3,5-triyl)tripropan-1-one

29O

29O
Name:	N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)
Formula:	C12 H12 Br3 N3 O3
SMILES:	O=C(Nc1cc(cc(c1)NC(=O)CBr)NC(=O)CBr)CBr
InChi:	InChI=1S/C12H12Br3N3O3/c13-4-10(19)16-7-1-8(17-11(20)5-14)3-9(2-7)18-12(21)6-15/h1-3H,4-6H2,(H,16,19)(H,17,20)(H,18,21)
Definition date:	2013-09-12
Last modified:	2024-09-27
Release date:	2014-02-05
Identifier:	N,N',N''-benzene-1,3,5-triyltris(2-bromoacetamide)

29P

29P
Name:	3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid
Formula:	C20 H24 N2 O9
SMILES:	O=C(O)CCc1c(nc(c1CC(=O)O)C)CC2C(=C(C(=O)N2)CCC(=O)O)CC(=O)O
InChi:	InChI=1S/C20H24N2O9/c1-9-12(6-18(27)28)10(2-4-16(23)24)14(21-9)8-15-13(7-19(29)30)11(20(31)22-15)3-5-17(25)26/h15,21H,2-8H2,1H3,(H,22,31)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/t15-/m0/s1
Synonyms:	Dipyrromethanone
Definition date:	2013-09-12
Last modified:	2024-09-27
Release date:	2014-04-02
Identifier:	3-[(5S)-5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]propanoic acid

2A1

2A1
Name:	(2S)-2-aminopropan-1-ol
Formula:	C3 H9 N O
SMILES:	C[CH](N)CO
InChi:	InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1
Definition date:	2010-01-06
Last modified:	2024-09-27
Identifier:	(2S)-2-azanylpropan-1-ol

2A2

2A2
Name:	4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thiol
Formula:	C14 H19 Cl N2 O S
SMILES:	O=C(N2CCN(c1cccc(Cl)c1)CC2)CCCS
InChi:	InChI=1S/C14H19ClN2OS/c15-12-3-1-4-13(11-12)16-6-8-17(9-7-16)14(18)5-2-10-19/h1,3-4,11,19H,2,5-10H2
Definition date:	2010-09-13
Last modified:	2024-09-27
Identifier:	1-[4-(3-chlorophenyl)piperazin-1-yl]-4-sulfanylbutan-1-one

2AG

2AG
Name:	(2S)-2-aminopent-4-enoic acid
Formula:	C5 H9 N O2
SMILES:	O=C(O)C(N)C/C=C
InChi:	InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1
Synonyms:	L-allylglycine
Definition date:	2008-04-17
Last modified:	2024-09-27
Identifier:	(2S)-2-aminopent-4-enoic acid

2AS

2AS
Name:	(2S,3S)-3-methyl-aspartic acid
Formula:	C5 H9 N O4
SMILES:	O=C(O)C(C)C(N)C(=O)O
InChi:	InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
Definition date:	1999-08-05
Last modified:	2024-09-27
Identifier:	(3S)-3-methyl-L-aspartic acid

2AW

2AW
Name:	6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
Formula:	C14 H23 N O9 S
SMILES:	O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
InChi:	InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1
Definition date:	2013-09-16
Last modified:	2024-09-27
Release date:	2014-07-30
Identifier:	6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid

2BL

2BL
Name:	(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid
Formula:	C13 H17 N O6 S
SMILES:	O=S(=O)(c1ccc(cc1)C)NC(C(=O)O)C(C(=O)O)CC
InChi:	InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid

2BO

2BO
Name:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine
Formula:	C12 H19 N2 O8 P
SMILES:	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
InChi:	InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1
Definition date:	2013-09-18
Last modified:	2024-09-27
Release date:	2013-11-06
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine

2CA

2CA
Name:	BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE
Formula:	C26 H30 N4 O6 S
SMILES:	O=S(=O)(c1ncccc1)N4CC(=O)C(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)CCC4
InChi:	InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
Definition date:	2003-01-09
Last modified:	2024-09-27
Identifier:	N-[(1S)-3-methyl-1-{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl}butyl]-1-benzofuran-2-carboxamide

2CO

2CO
Name:	S-HYDROPEROXYCYSTEINE
Formula:	C3 H7 N O4 S
SMILES:	O=C(O)C(N)CSOO
InChi:	InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9-8-7/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Definition date:	2007-01-16
Last modified:	2024-09-27
Identifier:	S-hydroperoxy-L-cysteine

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