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K5L

K5L
Name:	(2~{R})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid
Formula:	C6 H9 N O6
SMILES:	N[CH](COC(=O)CC(O)=O)C(O)=O
InChi:	InChI=1S/C6H9NO6/c7-3(6(11)12)2-13-5(10)1-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m1/s1
Definition date:	2017-01-25
Last modified:	2024-10-02
Release date:	2018-01-24
Identifier:	(2~{R})-2-azanyl-3-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-propanoic acid

A1ADY

A1ADY
Name:	(2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol
Formula:	C9 H10 N2 O4
SMILES:	O=[N+]([O-])c1ccccc1CC(N)C(=O)O
InChi:	InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
Definition date:	2024-01-29
Last modified:	2024-10-02
Release date:	2024-03-13
Identifier:	2-nitro-L-phenylalanine

A1ADZ

A1ADZ
Name:	(2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol
Formula:	C10 H13 N O3
SMILES:	COc1ccccc1CC(N)C(=O)O
InChi:	InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
Definition date:	2024-01-29
Last modified:	2024-10-02
Release date:	2024-03-13
Identifier:	2-methoxy-L-phenylalanine

NIN

NIN
Name:	DINITROPHENYLENE
Formula:	C6 H4 N2 O4
SMILES:	O=[N+]([O-])c1cccc([N+]([O-])=O)c1
InChi:	InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
Definition date:	2001-01-26
Last modified:	2024-09-27
Identifier:	1,3-dinitrobenzene

MAZ

MAZ
Name:	FORMIC ACID 3-AMINO-BENZYL ESTER
Formula:	C8 H9 N O3
SMILES:	O=COCc1cc(N)ccc1
InChi:	InChI=1S/C8H9NO3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5,9H2,(H,10,11)
Synonyms:	META-AMINO BENZYLOCARBONYL
Definition date:	2001-09-21
Last modified:	2024-09-27
Identifier:	3-aminobenzyl formate

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

OCR

OCR
Name:	(5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid
Formula:	C20 H30 O3
SMILES:	O=C(C=CC=C/C/C=C/C/C=C/CCCC(=O)O)CCCCC
InChi:	InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4+,10-8+,11-9-,17-14+
Synonyms:	15-oxo-eicosatetraenoic acid
Definition date:	2008-03-17
Last modified:	2024-09-27
Identifier:	(5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid

U1D

U1D
Name:	N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
Formula:	C11 H14 N2 O2 S
SMILES:	N(NC(C)=O)C(c2cc1CCCCc1s2)=O
InChi:	InChI=1S/C11H14N2O2S/c1-7(14)12-13-11(15)10-6-8-4-2-3-5-9(8)16-10/h6H,2-5H2,1H3,(H,12,14)(H,13,15)
Definition date:	2020-04-08
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

NXI

NXI
Name:	~{N}-(1~{H}-indazol-5-ylmethyl)propanamide
Formula:	C11 H13 N3 O
SMILES:	CCC(=O)NCc1ccc2[nH]ncc2c1
InChi:	InChI=1S/C11H13N3O/c1-2-11(15)12-6-8-3-4-10-9(5-8)7-13-14-10/h3-5,7H,2,6H2,1H3,(H,12,15)(H,13,14)
Synonyms:	N-(1H-indazol-5-ylmethyl)prop-2-enamide (precursor)
Definition date:	2022-08-24
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	~{N}-(1~{H}-indazol-5-ylmethyl)propanamide

OCS

OCS
Name:	CYSTEINESULFONIC ACID
Formula:	C3 H7 N O5 S
SMILES:	O=S(=O)(O)CC(C(=O)O)N
InChi:	InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-sulfo-L-alanine

XP1

XP1
Name:	4-(DIMETHYLAMINO)BENZOIC ACID
Formula:	C9 H11 N O2
SMILES:	O=C(O)c1ccc(N(C)C)cc1
InChi:	InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
Definition date:	2007-07-19
Last modified:	2024-09-27
Identifier:	4-(dimethylamino)benzoic acid

V7S

V7S
Name:	1,3-bis[(methylsulfanyl)methyl]benzene
Formula:	C10 H14 S2
SMILES:	CSCc1cccc(c1)CSC
InChi:	InChI=1S/C10H14S2/c1-11-7-9-4-3-5-10(6-9)8-12-2/h3-6H,7-8H2,1-2H3
Definition date:	2020-07-13
Last modified:	2024-09-27
Release date:	2020-11-18
Identifier:	1,3-bis[(methylsulfanyl)methyl]benzene

ZXM

ZXM
Name:	1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid
Formula:	C11 H13 B N4 O5 S
SMILES:	O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2sccc2
InChi:	InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1
Definition date:	2014-07-15
Last modified:	2024-09-27
Release date:	2014-11-19
Identifier:	1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid

STA

STA
Name:	STATINE
Formula:	C8 H17 N O3
SMILES:	O=C(O)CC(O)C(N)CC(C)C
InChi:	InChI=1S/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid

V7T

V7T
Name:	(2R)-6-azanyl-2-carbamimidamido-hexanoic acid
Formula:	C7 H16 N4 O2
SMILES:	NCCCC[CH](NC(N)=N)C(O)=O
InChi:	InChI=1S/C7H16N4O2/c8-4-2-1-3-5(6(12)13)11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m1/s1
Definition date:	2021-04-23
Last modified:	2024-09-27
Release date:	2022-04-06
Identifier:	(2~{R})-6-azanyl-2-carbamimidamido-hexanoic acid

48V

48V
Name:	{[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid
Formula:	C5 H10 N2 O3 S
SMILES:	O=C(N)C(N)CSCC(=O)O
InChi:	InChI=1S/C5H10N2O3S/c6-3(5(7)10)1-11-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m0/s1
Definition date:	2015-02-13
Last modified:	2024-09-27
Release date:	2015-09-23
Identifier:	{[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acetic acid

OCT

OCT
Name:	N-OCTANE
Formula:	C8 H18
SMILES:	CCCCCCCC
InChi:	InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	octane

KA8

KA8
Name:	(2~{S},4~{S})-~{N}-[(2~{S})-1-azanyl-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
Formula:	C21 H23 F N4 O
SMILES:	NC[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3C[CH](F)CN3
InChi:	InChI=1S/C21H23FN4O/c22-18-10-20(25-13-18)21(27)26-19(12-24)9-14-1-5-16(6-2-14)17-7-3-15(11-23)4-8-17/h1-8,18-20,25H,9-10,12-13,24H2,(H,26,27)/t18-,19-,20-/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-fluoranyl-pyrrolidine-2-carboxamide

U1G

U1G
Name:	1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
Formula:	C11 H14 N2 O3
SMILES:	N1(CCN(CC1)C(C)=O)C(c2ccco2)=O
InChi:	InChI=1S/C11H14N2O3/c1-9(14)12-4-6-13(7-5-12)11(15)10-3-2-8-16-10/h2-3,8H,4-7H2,1H3
Definition date:	2020-04-08
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one

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

ZXQ

ZXQ
Name:	{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid
Formula:	C13 H16 B N O5 S
SMILES:	O=C(NC1CC=CC(CC(=O)O)OB1O)Cc1cccs1
InChi:	InChI=1S/C13H16BNO5S/c16-12(8-10-4-2-6-21-10)15-11-5-1-3-9(7-13(17)18)20-14(11)19/h1-4,6,9,11,19H,5,7-8H2,(H,15,16)(H,17,18)/t9-,11+/m1/s1
Definition date:	2022-01-13
Last modified:	2024-09-27
Release date:	2022-05-18
Identifier:	{(3R,7S)-2-hydroxy-3-[2-(thiophen-2-yl)acetamido]-2,3,4,7-tetrahydro-1,2-oxaborepin-7-yl}acetic acid

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

LWI

LWI
Name:	2-(aminomethyl)-L-phenylalanine
Formula:	C10 H14 N2 O2
SMILES:	NC(Cc1ccccc1CN)C(O)=O
InChi:	InChI=1S/C10H14N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m0/s1
Definition date:	2020-06-09
Last modified:	2024-09-27
Release date:	2021-03-31
Identifier:	2-(aminomethyl)-L-phenylalanine

UF0

UF0
Name:	O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(hydroxyacetyl)amino]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine
Formula:	C16 H31 N4 O11 P
SMILES:	CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CO
InChi:	InChI=1S/C16H31N4O11P/c1-16(2,9-31-32(28,29)30-8-10(17)15(26)27)13(24)14(25)20-4-3-11(22)18-5-6-19-12(23)7-21/h10,13,21,24H,3-9,17H2,1-2H3,(H,18,22)(H,19,23)(H,20,25)(H,26,27)(H,28,29)/t10-,13-/m0/s1
Definition date:	2009-11-20
Last modified:	2024-09-27
Identifier:	(2S)-2-azanyl-3-[hydroxy-[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyethanoylamino)ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl]oxy-propanoic acid

48Z

48Z
Name:	2-deoxy-2-fluoro-5-O-thiophosphono-alpha-D-arabinofuranose
Formula:	C5 H10 F O6 P S
SMILES:	FC1C(O)C(OC1O)COP(=O)(O)S
InChi:	InChI=1S/C5H10FO6PS/c6-3-4(7)2(12-5(3)8)1-11-13(9,10)14/h2-5,7-8H,1H2,(H2,9,10,14)/t2-,3+,4-,5+/m1/s1
Definition date:	2011-05-11
Last modified:	2024-09-27
Identifier:	2-deoxy-2-fluoro-5-O-thiophosphono-alpha-D-arabinofuranose

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