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KDP

KDP
Name:	2-KETO-DEOXY-GALACTOSE
Formula:	C6 H11 O9 P
SMILES:	O=P(O)(O)OCC(O)C(O)CC(=O)C(=O)O
InChi:	InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m1/s1
Definition date:	2007-08-02
Last modified:	2024-09-27
Identifier:	3-deoxy-6-O-phosphono-D-threo-hex-2-ulosonic acid

J5D

J5D
Name:	N-[(4-fluoro-3-methylphenyl)methyl]acetamide
Formula:	C10 H12 F N O
SMILES:	CC(=O)NCc1cc(c(cc1)F)C
InChi:	InChI=1S/C10H12FNO/c1-7-5-9(3-4-10(7)11)6-12-8(2)13/h3-5H,6H2,1-2H3,(H,12,13)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-[(4-fluoro-3-methylphenyl)methyl]acetamide

J5G

J5G
Name:	N-(5-methyl-1,2-oxazol-3-yl)acetamide
Formula:	C6 H8 N2 O2
SMILES:	c1(C)onc(NC(=O)C)c1
InChi:	InChI=1S/C6H8N2O2/c1-4-3-6(8-10-4)7-5(2)9/h3H,1-2H3,(H,7,8,9)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-(5-methyl-1,2-oxazol-3-yl)acetamide

J5J

J5J
Name:	N-[(E)-(3-methylphenyl)methylidene]acetamide
Formula:	C10 H11 N O
SMILES:	CC(=O)N=[C@H]c1cc(ccc1)C
InChi:	InChI=1S/C10H11NO/c1-8-4-3-5-10(6-8)7-11-9(2)12/h3-7H,1-2H3/b11-7+
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-[(E)-(3-methylphenyl)methylidene]acetamide

J5M

J5M
Name:	N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide
Formula:	C12 H10 F3 N O
SMILES:	CC(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChi:	InChI=1S/C12H10F3NO/c1-9(17)16-7-3-5-10-4-2-6-11(8-10)12(13,14)15/h2,4,6,8H,7H2,1H3,(H,16,17)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide

KE1

KE1
Name:	meropenem, bound form
Formula:	C17 H27 N3 O5 S
SMILES:	C1(C)C(=C(NC1C(C=O)C(C)O)C(O)=O)SC2CNC(C2)C(N(C)C)=O
InChi:	InChI=1S/C17H27N3O5S/c1-8-13(11(7-21)9(2)22)19-14(17(24)25)15(8)26-10-5-12(18-6-10)16(23)20(3)4/h7-13,18-19,22H,5-6H2,1-4H3,(H,24,25)/t8-,9-,10-,11-,12-,13-/m1/s1
Synonyms:	(4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid
Definition date:	2018-11-27
Last modified:	2024-09-27
Release date:	2018-12-19
Identifier:	(4R,5S)-3-{[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-dihydro-1H-pyrrole-2-carboxylic acid

J5N

J5N
Name:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Formula:	C29 H36 F N5 O4 S
SMILES:	CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](C#C)[CH]5OC[CH](O)[CH]45
InChi:	InChI=1S/C29H36FN5O4S/c1-5-18-15-35(24-22(36)16-39-25(18)24)28(38)21(14-17(2)3)31-27(37)20-8-6-19(7-9-20)23-26(30)40-29(32-23)34-12-10-33(4)11-13-34/h1,6-9,17-18,21-22,24-25,36H,10-16H2,2-4H3,(H,31,37)/t18-,21+,22+,24-,25-/m1/s1
Definition date:	2019-02-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-ethynyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

J5P

J5P
Name:	N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide
Formula:	C8 H14 N2 O4 S
SMILES:	CC(=O)NNC(=O)CC1CCS(=O)(=O)C1
InChi:	InChI=1S/C8H14N2O4S/c1-6(11)9-10-8(12)4-7-2-3-15(13,14)5-7/h7H,2-5H2,1H3,(H,9,11)(H,10,12)/t7-/m0/s1
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N'-acetyl-2-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]acetohydrazide

0M6

0M6
Name:	N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide
Formula:	C17 H27 N3 O3 S
SMILES:	S=C(Nc1ccccc1)NC(C(=O)NC(CCO)CO)CC(C)C
InChi:	InChI=1S/C17H27N3O3S/c1-12(2)10-15(16(23)18-14(11-22)8-9-21)20-17(24)19-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3,(H,18,23)(H2,19,20,24)/t14-,15-/m0/s1
Synonyms:	SNJ-1715, bound form
Definition date:	2012-02-28
Last modified:	2024-09-27
Identifier:	N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide

J5S

J5S
Name:	N-[(E)-(4-methylphenyl)methylidene]acetamide
Formula:	C10 H11 N O
SMILES:	c1c(C=NC(=O)C)ccc(c1)C
InChi:	InChI=1S/C10H11NO/c1-8-3-5-10(6-4-8)7-11-9(2)12/h3-7H,1-2H3/b11-7+
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-[(E)-(4-methylphenyl)methylidene]acetamide

J5T

J5T
Name:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
Formula:	C27 H35 Cl F N5 O4 S
SMILES:	CC(C)C[CH](NC(=O)c1ccc(cc1)c2nc(sc2F)N3CCN(C)CC3)C(=O)N4C[CH](Cl)[CH]5OC[CH](O)[CH]45
InChi:	InChI=1S/C27H35ClFN5O4S/c1-15(2)12-19(26(37)34-13-18(28)23-22(34)20(35)14-38-23)30-25(36)17-6-4-16(5-7-17)21-24(29)39-27(31-21)33-10-8-32(3)9-11-33/h4-7,15,18-20,22-23,35H,8-14H2,1-3H3,(H,30,36)/t18-,19+,20+,22-,23-/m1/s1
Definition date:	2019-02-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-chloranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[5-fluoranyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide

J5V

J5V
Name:	N-(3-phenylprop-2-yn-1-yl)acetamide
Formula:	C11 H11 N O
SMILES:	C(c1ccccc1)#CCNC(=O)C
InChi:	InChI=1S/C11H11NO/c1-10(13)12-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,9H2,1H3,(H,12,13)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-(3-phenylprop-2-yn-1-yl)acetamide

0MG

0MG
Name:	amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium
Formula:	C7 H15 N4 O3
SMILES:	O=C(C(=O)O)C(N)CCCNC(=[NH2+])N
InChi:	InChI=1S/C7H14N4O3/c8-4(5(12)6(13)14)2-1-3-11-7(9)10/h4H,1-3,8H2,(H,13,14)(H4,9,10,11)/p+1/t4-/m0/s1
Definition date:	2010-09-24
Last modified:	2024-09-27
Identifier:	amino{[(4S)-4-amino-5-carboxy-5-oxopentyl]amino}methaniminium

J61

J61
Name:	N'-acetyl-2-chlorobenzohydrazide
Formula:	C9 H9 Cl N2 O2
SMILES:	N(C(c1ccccc1Cl)=O)NC(=O)C
InChi:	InChI=1S/C9H9ClN2O2/c1-6(13)11-12-9(14)7-4-2-3-5-8(7)10/h2-5H,1H3,(H,11,13)(H,12,14)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N'-acetyl-2-chlorobenzohydrazide

J64

J64
Name:	N-[(5-chlorothiophen-2-yl)methyl]acetamide
Formula:	C7 H8 Cl N O S
SMILES:	N(Cc1ccc(Cl)s1)C(C)=O
InChi:	InChI=1S/C7H8ClNOS/c1-5(10)9-4-6-2-3-7(8)11-6/h2-3H,4H2,1H3,(H,9,10)
Definition date:	2018-08-13
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	N-[(5-chlorothiophen-2-yl)methyl]acetamide

KEO

KEO
Name:	e(R)-beta-lysyl-hydroxylysine
Formula:	C12 H26 N4 O4
SMILES:	NCCC[CH](N)CC(=O)NCC[CH](O)C[CH](N)C(O)=O
InChi:	InChI=1S/C12H26N4O4/c13-4-1-2-8(14)6-11(18)16-5-3-9(17)7-10(15)12(19)20/h8-10,17H,1-7,13-15H2,(H,16,18)(H,19,20)/t8-,9-,10-/m0/s1
Definition date:	2017-10-05
Last modified:	2024-09-27
Release date:	2017-11-22
Identifier:	(2~{S},4~{S})-2-azanyl-6-[[(3~{S})-3,6-bis(azanyl)hexanoyl]amino]-4-oxidanyl-hexanoic acid

0MU

0MU
Name:	(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C16 H23 N3 O8 S
SMILES:	CC(=O)OC[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C=O
InChi:	InChI=1S/C16H23N3O8S/c1-8(21)27-6-9-7-28-14(19-13(9)16(25)26)11(5-20)18-12(22)4-2-3-10(17)15(23)24/h5,9-11,14H,2-4,6-7,17H2,1H3,(H,18,22)(H,23,24)(H,25,26)/t9-,10+,11+,14+/m0/s1
Synonyms:	CEPHALOSPORIN C, bound form
Definition date:	2012-03-05
Last modified:	2024-09-27
Release date:	2017-07-12
Identifier:	(2R)-5-(acetyloxymethyl)-2-[(1R)-1-[[(5R)-5-azanyl-6-oxidanyl-6-oxidanylidene-hexanoyl]amino]-2-oxidanylidene-ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

KF2

KF2
Name:	[(1~{R})-1-azanyl-3-phenyl-propyl]-[(2~{S})-2-methanoyl-4-methyl-pentyl]phosphinic acid
Formula:	C16 H26 N O3 P
SMILES:	CC(C)C[CH](C[P](O)(=O)[CH](N)CCc1ccccc1)C=O
InChi:	InChI=1S/C16H26NO3P/c1-13(2)10-15(11-18)12-21(19,20)16(17)9-8-14-6-4-3-5-7-14/h3-7,11,13,15-16H,8-10,12,17H2,1-2H3,(H,19,20)/t15-,16+/m0/s1
Definition date:	2019-05-16
Last modified:	2024-09-27
Release date:	2019-12-18
Identifier:	[(1~{R})-1-azanyl-3-phenyl-propyl]-[(2~{S})-2-methanoyl-4-methyl-pentyl]phosphinic acid

0N3

0N3
Name:	3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid
Formula:	C9 H12 B N O6 S
SMILES:	O=S(=O)(NCB(O)O)Cc1cccc(c1)C(=O)O
InChi:	InChI=1S/C9H12BNO6S/c12-9(13)8-3-1-2-7(4-8)5-18(16,17)11-6-10(14)15/h1-4,11,14-15H,5-6H2,(H,12,13)
Definition date:	2012-03-13
Last modified:	2024-09-27
Release date:	2012-09-21
Identifier:	3-({[(dihydroxyboranyl)methyl]sulfamoyl}methyl)benzoic acid

0N4

0N4
Name:	[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Formula:	C8 H10 B N5 O4 S
SMILES:	O=S(=O)(c2ccc(c1nnnn1)cc2)NCB(O)O
InChi:	InChI=1S/C8H10BN5O4S/c15-9(16)5-10-19(17,18)7-3-1-6(2-4-7)8-11-13-14-12-8/h1-4,10,15-16H,5H2,(H,11,12,13,14)
Definition date:	2012-03-13
Last modified:	2024-09-27
Release date:	2012-09-21
Identifier:	[({[4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid

J6S

J6S
Name:	(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid
Formula:	C12 H9 N O5
SMILES:	C(C([C@H]=CC=Cc1ccc([N+](=O)[O-])cc1)=O)(O)=O
InChi:	InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+
Synonyms:	4-nitro-cinnamylidenepyruvate, bound form
Definition date:	2018-08-15
Last modified:	2024-09-27
Release date:	2019-08-14
Identifier:	(3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid

0NA

0NA
Name:	[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid
Formula:	C7 H9 B N6 O4 S
SMILES:	O=S(=O)(c2cnc(c1nnnn1)cc2)NCB(O)O
InChi:	InChI=1S/C7H9BN6O4S/c15-8(16)4-10-19(17,18)5-1-2-6(9-3-5)7-11-13-14-12-7/h1-3,10,15-16H,4H2,(H,11,12,13,14)
Definition date:	2012-03-16
Last modified:	2024-09-27
Release date:	2012-09-21
Identifier:	[({[6-(1H-tetrazol-5-yl)pyridin-3-yl]sulfonyl}amino)methyl]boronic acid

KFB

KFB
Name:	5-Aminovaleric Acid
Formula:	C5 H11 N O2
SMILES:	NCCCCC(O)=O
InChi:	InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
Synonyms:	5-aminopentanoic acid
Definition date:	2019-05-17
Last modified:	2024-09-27
Release date:	2019-10-23
Identifier:	5-azanylpentanoic acid

J6Z

J6Z
Name:	(2R)-butane-2-sulfonate
Formula:	C4 H9 O3 S
SMILES:	[O-]S(=O)(=O)C(C)CC
InChi:	InChI=1S/C4H10O3S/c1-3-4(2)8(5,6)7/h4H,3H2,1-2H3,(H,5,6,7)/p-1/t4-/m1/s1
Definition date:	2009-07-23
Last modified:	2024-09-27
Identifier:	(2R)-butane-2-sulfonate

0NB

0NB
Name:	[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid
Formula:	C8 H9 B Cl N5 O4 S
SMILES:	O=S(=O)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O
InChi:	InChI=1S/C8H9BClN5O4S/c10-7-3-5(20(18,19)11-4-9(16)17)1-2-6(7)8-12-14-15-13-8/h1-3,11,16-17H,4H2,(H,12,13,14,15)
Definition date:	2012-03-16
Last modified:	2024-09-27
Release date:	2012-09-21
Identifier:	[({[3-chloro-4-(1H-tetrazol-5-yl)phenyl]sulfonyl}amino)methyl]boronic acid

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