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PHQ

PHQ
Name:	benzyl chlorocarbonate
Formula:	C8 H7 Cl O2
SMILES:	ClC(=O)OCc1ccccc1
InChi:	InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
Definition date:	1999-07-15
Last modified:	2024-09-27
Identifier:	benzyl carbonochloridate

TXI

TXI
Name:	(2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethylbutanamide
Formula:	C10 H18 Cl N O4
SMILES:	O=C(NCCC(=O)CCl)C(O)C(C)(C)CO
InChi:	InChI=1S/C10H18ClNO4/c1-10(2,6-13)8(15)9(16)12-4-3-7(14)5-11/h8,13,15H,3-6H2,1-2H3,(H,12,16)/t8-/m0/s1
Definition date:	2011-09-06
Last modified:	2024-09-27
Identifier:	(2R)-N-(4-chloro-3-oxobutyl)-2,4-dihydroxy-3,3-dimethylbutanamide

K46

K46
Name:	~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
Formula:	C19 H20 F3 N3 O
SMILES:	CCC(=O)N[CH]1CN(c2ccc(cc2)C(F)(F)F)c3cccc(N)c3C1
InChi:	InChI=1S/C19H20F3N3O/c1-2-18(26)24-13-10-15-16(23)4-3-5-17(15)25(11-13)14-8-6-12(7-9-14)19(20,21)22/h3-9,13H,2,10-11,23H2,1H3,(H,24,26)/t13-/m0/s1
Definition date:	2023-08-11
Last modified:	2024-09-27
Release date:	2023-10-04
Identifier:	~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide

PHT

PHT
Name:	PHTHALIC ACID
Formula:	C8 H6 O4
SMILES:	O=C(O)c1ccccc1C(=O)O
InChi:	InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	benzene-1,2-dicarboxylic acid

B8Z

B8Z
Name:	~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide
Formula:	C20 H16 F N3 O4 S2
SMILES:	COc1cc2sc(NC(=O)c3csc(COc4ccc(F)cc4)n3)nc2cc1OC
InChi:	InChI=1S/C20H16FN3O4S2/c1-26-15-7-13-17(8-16(15)27-2)30-20(23-13)24-19(25)14-10-29-18(22-14)9-28-12-5-3-11(21)4-6-12/h3-8,10H,9H2,1-2H3,(H,23,24,25)
Definition date:	2022-03-26
Last modified:	2024-09-27
Release date:	2023-03-22
Identifier:	~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide

PHV

PHV
Name:	N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide
Formula:	C33 H40 N3 O8 P
SMILES:	O=C(NC(CCCOC)P(=O)(O)O)C4N(C(=O)C(NC(=O)OCc1ccccc1)C(c2ccccc2)c3ccccc3)CCC4
InChi:	InChI=1S/C33H40N3O8P/c1-43-22-12-20-28(45(40,41)42)34-31(37)27-19-11-21-36(27)32(38)30(35-33(39)44-23-24-13-5-2-6-14-24)29(25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-10,13-18,27-30H,11-12,19-23H2,1H3,(H,34,37)(H,35,39)(H2,40,41,42)/t27-,28-,30+/m0/s1
Definition date:	2011-03-21
Last modified:	2024-09-27
Identifier:	N-[(benzyloxy)carbonyl]-beta-phenyl-D-phenylalanyl-N-[(1S)-4-methoxy-1-phosphonobutyl]-L-prolinamide

N0L

N0L
Name:	2-chloranyl-N-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide
Formula:	C22 H31 Cl2 N3 O3
SMILES:	ClCC(=O)NCCCC1CCN(CC1)C(=O)C2(CCOCC2)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C22H31Cl2N3O3/c23-16-20(28)25-11-1-2-17-7-12-27(13-8-17)21(29)22(9-14-30-15-10-22)26-19-5-3-18(24)4-6-19/h3-6,17,26H,1-2,7-16H2,(H,25,28)
Definition date:	2022-08-10
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[3-[1-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonylpiperidin-4-yl]propyl]ethanamide

NSF

NSF
Name:	N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
Formula:	C12 H15 I N4 O6
SMILES:	OC(=O)CN(C1COCC1N)C(=O)CN1C=C(I)C(=O)NC1=O
InChi:	InChI=1S/C12H15IN4O6/c13-6-1-16(12(22)15-11(6)21)2-9(18)17(3-10(19)20)8-5-23-4-7(8)14/h1,7-8H,2-5,14H2,(H,19,20)(H,15,21,22)/t7-,8-/m0/s1
Definition date:	2022-04-07
Last modified:	2024-09-27
Release date:	2023-04-05
Identifier:	N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine

QPB

QPB
Name:	methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate
Formula:	C11 H12 O3
SMILES:	COC(=O)C(C)=Cc1ccc(O)cc1
InChi:	InChI=1S/C11H12O3/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-7,12H,1-2H3/b8-7-
Definition date:	2020-07-16
Last modified:	2024-09-27
Release date:	2021-07-28
Identifier:	methyl (~{Z})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoate

QAC

QAC
Name:	N-[4-(hydroxymethyl)benzoyl]-beta-alanine
Formula:	C11 H13 N O4
SMILES:	O=C(O)CCNC(=O)c1ccc(cc1)CO
InChi:	InChI=1S/C11H13NO4/c13-7-8-1-3-9(4-2-8)11(16)12-6-5-10(14)15/h1-4,13H,5-7H2,(H,12,16)(H,14,15)
Definition date:	2014-10-01
Last modified:	2024-09-27
Release date:	2014-12-03
Identifier:	N-[4-(hydroxymethyl)benzoyl]-beta-alanine

KZV

KZV
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}ace tic acid
Formula:	C14 H14 F N3 O4 S
SMILES:	NC(CS)C=1N(CC(=O)O)C(=O)C(N=1)=[C@H]c2cc(F)c(cc2)O
InChi:	InChI=1S/C14H14FN3O4S/c15-8-3-7(1-2-11(8)19)4-10-14(22)18(5-12(20)21)13(17-10)9(16)6-23/h1-4,9,19,23H,5-6,16H2,(H,20,21)/t9-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)-3F
Definition date:	2019-01-28
Last modified:	2024-09-27
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

JPP

JPP
Name:	Piperacillin (Open Form)
Formula:	C23 H29 N5 O7 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
InChi:	InChI=1S/C23H29N5O7S/c1-4-27-10-11-28(20(32)19(27)31)22(35)25-15(13-8-6-5-7-9-13)17(30)24-14(12-29)18-26-16(21(33)34)23(2,3)36-18/h5-9,12,14-16,18,26H,4,10-11H2,1-3H3,(H,24,30)(H,25,35)(H,33,34)/t14-,15-,16+,18-/m1/s1
Definition date:	2013-07-18
Last modified:	2024-09-27
Release date:	2013-11-06
Identifier:	(2R,4S)-2-[(1R)-1-{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

B92

B92
Name:	(3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Formula:	C29 H35 N5 O9
SMILES:	CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C2CCCC[CH]2N3N1C(=O)N(C[CH](CCC(O)=O)NC(=O)Cc4ccccc4)C3=O
InChi:	InChI=1S/C29H35N5O9/c1-17(35)21(15-26(39)40)31-27(41)23-14-19-9-5-6-10-22(19)33-28(42)32(29(43)34(23)33)16-20(11-12-25(37)38)30-24(36)13-18-7-3-2-4-8-18/h2-4,7-8,14,20-23H,5-6,9-13,15-16H2,1H3,(H,30,36)(H,31,41)(H,37,38)(H,39,40)/t20-,21-,22-,23-/m0/s1
Definition date:	2009-11-05
Last modified:	2024-09-27
Identifier:	(3S)-3-[[(5S,10aS)-2-[(2S)-5-hydroxy-5-oxo-2-(2-phenylethanoylamino)pentyl]-1,3-dioxo-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonylamino]-4-oxo-pentanoic acid

CG6

CG6
Name:	beta-Methyl-Cysteine
Formula:	C4 H9 N O2 S
SMILES:	C[CH](S)[CH](N)C(O)=O
InChi:	InChI=1S/C4H9NO2S/c1-2(8)3(5)4(6)7/h2-3,8H,5H2,1H3,(H,6,7)/t2-,3+/m1/s1
Definition date:	2015-11-26
Last modified:	2024-09-27
Release date:	2016-07-06
Identifier:	(2~{R},3~{R})-2-azanyl-3-sulfanyl-butanoic acid

QPE

QPE
Name:	methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate
Formula:	C11 H12 O2
SMILES:	COC(=O)C(C)=Cc1ccccc1
InChi:	InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/b9-8-
Definition date:	2020-07-16
Last modified:	2024-09-27
Release date:	2021-07-28
Identifier:	methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate

B93

B93
Name:	(3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Formula:	C29 H35 N7 O7
SMILES:	CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O
InChi:	InChI=1S/C29H35N7O7/c1-17(37)22(14-25(38)39)33-27(41)24-12-19(11-18-5-3-2-4-6-18)15-35-28(42)34(29(43)36(24)35)10-9-30-26(40)20-7-8-21-23(13-20)32-16-31-21/h7-8,12-13,16,18,22,24H,2-6,9-11,14-15H2,1H3,(H,30,40)(H,31,32)(H,33,41)(H,38,39)/t22-,24-/m0/s1
Definition date:	2009-11-05
Last modified:	2024-09-27
Identifier:	(3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid

PHZ

PHZ
Name:	1-PHENYLHYDRAZINE
Formula:	C6 H8 N2
SMILES:	NNc1ccccc1
InChi:	InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2
Synonyms:	phenyldiazane
Definition date:	2005-07-29
Last modified:	2024-09-27
Identifier:	phenylhydrazine

KZY

KZY
Name:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C15 H17 N3 O4 S
SMILES:	NC(CS)C1=N/C(C(N1CC(=O)O)=O)=Cc2cc(c(cc2)O)C
InChi:	InChI=1S/C15H17N3O4S/c1-8-4-9(2-3-12(8)19)5-11-15(22)18(6-13(20)21)14(17-11)10(16)7-23/h2-5,10,19,23H,6-7,16H2,1H3,(H,20,21)/b11-5-/t10-/m0/s1
Synonyms:	CHROMOPHORE (CYS-TYR-GLY)3-CH3
Definition date:	2019-01-28
Last modified:	2024-09-27
Release date:	2019-06-12
Identifier:	{(4Z)-2-[(1R)-1-amino-2-sulfanylethyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

B94

B94
Name:	(3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Formula:	C26 H30 Cl N5 O9
SMILES:	CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O
InChi:	InChI=1S/C26H30ClN5O9/c1-15(33)19(14-23(37)38)29-24(39)20-9-8-18(10-11-28-21(34)13-16-4-6-17(27)7-5-16)31-25(40)30(26(41)32(20)31)12-2-3-22(35)36/h4-9,18-20H,2-3,10-14H2,1H3,(H,28,34)(H,29,39)(H,35,36)(H,37,38)/t18-,19-,20-/m0/s1
Definition date:	2009-11-05
Last modified:	2024-09-27
Identifier:	(3S)-3-[[(5R,8S)-5-[2-[2-(4-chlorophenyl)ethanoylamino]ethyl]-2-(4-hydroxy-4-oxo-butyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid

TJ7

TJ7
Name:	(2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4 -carboxylic acid
Formula:	C16 H20 N2 O7 S2
SMILES:	O=CC(OC)(C1SC(C(N1)C(O)=O)(C)C)NC(=O)C(C(O)=O)c2cscc2
InChi:	InChI=1S/C16H20N2O7S2/c1-15(2)10(13(23)24)17-14(27-15)16(7-19,25-3)18-11(20)9(12(21)22)8-4-5-26-6-8/h4-7,9-10,14,17H,1-3H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,14-,16+/m1/s1
Synonyms:	temocillin
Definition date:	2019-10-15
Last modified:	2024-09-27
Release date:	2019-10-30
Identifier:	(2R,4S)-2-[(1S)-1-{[(2R)-2-carboxy-2-(thiophen-3-yl)acetyl]amino}-1-methoxy-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

QPH

QPH
Name:	N-formyl-L-phenylalanine
Formula:	C10 H11 N O3
SMILES:	O=C(O)C(NC=O)Cc1ccccc1
InChi:	InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)/t9-/m0/s1
Definition date:	2011-04-28
Last modified:	2024-09-27
Identifier:	N-formyl-L-phenylalanine

TJ8

TJ8
Name:	2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde
Formula:	C16 H11 Br N2 O
SMILES:	Brc1cc(ccc1C=O)n2ccnc2c3ccccc3
InChi:	InChI=1S/C16H11BrN2O/c17-15-10-14(7-6-13(15)11-20)19-9-8-18-16(19)12-4-2-1-3-5-12/h1-11H
Synonyms:	LvD1009
Definition date:	2020-12-22
Last modified:	2024-09-27
Release date:	2021-06-16
Identifier:	2-bromanyl-4-(2-phenylimidazol-1-yl)benzaldehyde

JPT

JPT
Name:	6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one
Formula:	C11 H10 O4 S
SMILES:	OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
InChi:	InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2
Definition date:	2019-03-15
Last modified:	2024-09-27
Release date:	2020-01-22
Identifier:	6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one

CGA

CGA
Name:	CARBOXYMETHYLATED GLUTAMIC ACID
Formula:	C7 H11 N O6
SMILES:	O=C(O)COC(=O)CCC(C(=O)O)N
InChi:	InChI=1S/C7H11NO6/c8-4(7(12)13)1-2-6(11)14-3-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	2-amino-5-(carboxymethoxy)-5-oxopentanoic acid (non-preferred name)

QPJ

QPJ
Name:	2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol
Formula:	C5 H14 O10 P2
SMILES:	P(O)(O)(OCC(O)C(CCO)OP(O)(O)=O)=O
InChi:	InChI=1S/C5H14O10P2/c6-2-1-5(15-17(11,12)13)4(7)3-14-16(8,9)10/h4-7H,1-3H2,(H2,8,9,10)(H2,11,12,13)/t4-,5+/m1/s1
Definition date:	2019-12-05
Last modified:	2024-09-27
Release date:	2022-03-09
Identifier:	2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol

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