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QBV

QBV
Name:	(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid
Formula:	C9 H7 Br O3
SMILES:	C([C@H]=Cc1ccc(c(c1)Br)O)(O)=O
InChi:	InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-07-15
Identifier:	(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid

QBZ

QBZ
Name:	(2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid
Formula:	C10 H13 N4 O6 S
SMILES:	C[C](Cn1ccnn1)([CH](N=CCC(O)=O)C(O)=O)[S-](=O)=O
InChi:	InChI=1S/C10H13N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h3-5,8H,2,6H2,1H3,(H,15,16)(H,17,18)/q-1/b11-3+/t8-,10-/m0/s1
Synonyms:	Tazobactam imine intermediate
Definition date:	2020-06-04
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(2~{S},3~{S})-3-methyl-2-[(~{E})-(3-oxidanyl-3-oxidanylidene-propylidene)amino]-3-sulfinato-4-(1,2,3-triazol-1-yl)butanoic acid

9BB

9BB
Name:	trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid
Formula:	C10 H16 N2 O4 S
SMILES:	O=C(OC1CCC(C(=O)O)CC1)NC(=CS)N
InChi:	InChI=1S/C10H16N2O4S/c11-8(5-17)12-10(15)16-7-3-1-6(2-4-7)9(13)14/h5-7,17H,1-4,11H2,(H,12,15)(H,13,14)/b8-5+/t6-,7-
Definition date:	2012-01-04
Last modified:	2024-09-27
Identifier:	trans-4-({[(E)-1-amino-2-sulfanylethenyl]carbamoyl}oxy)cyclohexanecarboxylic acid

9C1

9C1
Name:	2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose
Formula:	C10 H16 Cl N O6
SMILES:	C(=C/CCl)C(=O)NC1C(C(C(CO)OC1O)O)O
InChi:	InChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1
Synonyms:	2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucose
Definition date:	2017-04-18
Last modified:	2024-09-27
Release date:	2017-10-18
Identifier:	2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose

9CD

9CD
Name:	2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose
Formula:	C10 H17 N O6
SMILES:	OC1C(C(OC(C1O)CO)O)NC([C@H]=CC)=O
InChi:	InChI=1S/C10H17NO6/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)17-10(7)16/h2-3,5,7-10,12,14-16H,4H2,1H3,(H,11,13)/b3-2+/t5-,7-,8-,9-,10-/m1/s1
Synonyms:	2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucose
Definition date:	2017-04-18
Last modified:	2024-09-27
Release date:	2017-10-18
Identifier:	2-{[(2E)-but-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose

QVR

QVR
Name:	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol
Formula:	C12 H15 N5 O3
SMILES:	CC=C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C12H15N5O3/c1-2-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h2-6,8-9,12,18-19H,1H3,(H2,13,14,15)/b3-2+/t6-,8-,9-,12-/m1/s1
Definition date:	2016-12-22
Last modified:	2024-09-27
Release date:	2017-03-22
Identifier:	(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(~{E})-prop-1-enyl]oxolane-3,4-diol

C7Q

C7Q
Name:	(3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
Formula:	C25 H26 Cl N3 O3
SMILES:	Clc1cc2C[CH](NC(=O)c3ccccc3CCC=CCOc1cc2)C(=O)NC4(CC4)C=N
InChi:	InChI=1S/C25H26ClN3O3/c26-20-14-17-9-10-22(20)32-13-5-1-2-6-18-7-3-4-8-19(18)23(30)28-21(15-17)24(31)29-25(16-27)11-12-25/h1,3-5,7-10,14,16,21,27H,2,6,11-13,15H2,(H,28,30)(H,29,31)/b5-1+,27-16-/t21-/m0/s1
Definition date:	2017-11-17
Last modified:	2024-09-27
Release date:	2018-04-11
Identifier:	(3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide

QYG

QYG
Name:	{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C16 H18 N4 O5
SMILES:	C(=O)(O)CN1C(C(CCC(N)=O)N)=NC(C1=O)=Cc2ccc(O)cc2
InChi:	InChI=1S/C16H18N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,11,21H,5-6,8,17H2,(H2,18,22)(H,23,24)/b12-7+/t11-/m0/s1
Definition date:	2019-01-16
Last modified:	2024-09-27
Release date:	2019-11-06
Identifier:	{(4E)-2-[(1S)-1,4-diamino-4-oxobutyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

R0M

R0M
Name:	(2E,4E)-hepta-2,4-dienoic acid
Formula:	C7 H10 O2
SMILES:	[C@H](C=CCC)=[C@H]C(=O)O
InChi:	InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h3-6H,2H2,1H3,(H,8,9)/b4-3+,6-5+
Definition date:	2020-01-21
Last modified:	2024-09-27
Release date:	2020-03-18
Identifier:	(2E,4E)-hepta-2,4-dienoic acid

R1L

R1L
Name:	(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Formula:	C36 H40 F N9 O3
SMILES:	c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F
InChi:	InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
Synonyms:	Rilzabrutinib
Definition date:	2020-12-23
Last modified:	2024-09-27
Release date:	2022-06-29
Identifier:	(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

CFD

CFD
Name:	(2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal
Formula:	C8 H15 N O2
SMILES:	O=CC(C=C(/C)C(N)C)C
InChi:	InChI=1S/C8H15NO2/c1-5(7(3)9)4-6(2)8(10)11/h4,6-7H,9H2,1-3H3,(H,10,11)/b5-4+/t6-,7-/m1/s1
Definition date:	2008-12-17
Last modified:	2024-09-27
Identifier:	(2R,3E,5R)-5-amino-2,4-dimethylhex-3-enal

R8L

R8L
Name:	(E)-3-[2-[(2R,3S)-3-[(1R)-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid
Formula:	C15 H17 N O5
SMILES:	CC[CH](OC(N)=O)[CH]1O[CH]1c2ccccc2C=CC(O)=O
InChi:	InChI=1S/C15H17NO5/c1-2-11(20-15(16)19)14-13(21-14)10-6-4-3-5-9(10)7-8-12(17)18/h3-8,11,13-14H,2H2,1H3,(H2,16,19)(H,17,18)/b8-7+/t11-,13-,14+/m1/s1
Definition date:	2023-09-05
Last modified:	2024-09-27
Release date:	2024-06-12
Identifier:	(~{E})-3-[2-[(2~{R},3~{S})-3-[(1~{R})-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid

CIN

CIN
Name:	4-CARBOXYCINNAMIC ACID
Formula:	C10 H8 O4
SMILES:	O=C(O)c1ccc(C=CC(=O)O)cc1
InChi:	InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-[(E)-2-carboxyethenyl]benzoic acid

RC7

RC7
Name:	2-[(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C17 H14 N4 O4
SMILES:	OC(=O)CN1C(=O)C(=Cc2ccc(O)cc2)N=C1C=Cc3c[nH]cn3
InChi:	InChI=1S/C17H14N4O4/c22-13-4-1-11(2-5-13)7-14-17(25)21(9-16(23)24)15(20-14)6-3-12-8-18-10-19-12/h1-8,10,22H,9H2,(H,18,19)(H,23,24)/b6-3+,14-7-
Synonyms:	RED CHROMOPHORE (HIS-TYR-GLY)
Definition date:	2007-03-23
Last modified:	2024-09-27
Identifier:	2-[(4~{Z})-4-[(4-hydroxyphenyl)methylidene]-2-[(~{E})-2-(1~{H}-imidazol-4-yl)ethenyl]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

3GE

3GE
Name:	N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine
Formula:	C9 H15 N O6 S
SMILES:	O=S(O)C(C)(C)C(NC=C(/CO)C=O)C(=O)O
InChi:	InChI=1S/C9H15NO6S/c1-9(2,17(15)16)7(8(13)14)10-3-6(4-11)5-12/h3-4,7,10,12H,5H2,1-2H3,(H,13,14)(H,15,16)/b6-3-/t7-/m0/s1
Definition date:	2014-08-15
Last modified:	2024-09-27
Release date:	2015-01-21
Identifier:	N-[(1E)-2-formyl-3-hydroxyprop-1-en-1-yl]-3-[(S)-sulfino]-D-valine

RE1

RE1
Name:	GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE
Formula:	C11 H21 N3 O7 P
SMILES:	[O-]P(=O)(O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C
InChi:	InChI=1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-1/t7-,8-/m0/s1
Definition date:	2002-10-15
Last modified:	2024-09-27
Identifier:	(2S)-2-[(ammonioacetyl)amino]-7-{[(1S)-1-(hydroxyphosphinato)ethyl]amino}-7-oxoheptanoate

3KI

3KI
Name:	(6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid
Formula:	C16 H20 O4
SMILES:	O[CH](CCCCC(O)=O)[CH](O)CC=CC#CC#CC=C
InChi:	InChI=1S/C16H20O4/c1-2-3-4-5-6-7-8-11-14(17)15(18)12-9-10-13-16(19)20/h2,7-8,14-15,17-18H,1,9-13H2,(H,19,20)/b8-7+/t14-,15-/m1/s1
Definition date:	2021-07-20
Last modified:	2024-09-27
Release date:	2022-07-27
Identifier:	(6~{R},7~{R},9~{E})-6,7-bis(oxidanyl)hexadeca-9,15-dien-11,13-diynoic acid

RH6

RH6
Name:	(2E)-3-[7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl]prop-2-enal, bound form
Formula:	C16 H19 N O2
SMILES:	CCN(CC)c1ccc2C=C(C=CC)C(=O)Oc2c1
InChi:	InChI=1S/C16H19NO2/c1-4-7-13-10-12-8-9-14(17(5-2)6-3)11-15(12)19-16(13)18/h4,7-11H,5-6H2,1-3H3/b7-4+
Definition date:	2022-06-23
Last modified:	2024-09-27
Release date:	2023-02-01
Identifier:	7-(diethylamino)-3-[(1E)-prop-1-en-1-yl]-2H-1-benzopyran-2-one

RJA

RJA
Name:	Ratjadone A, bound form
Formula:	C28 H44 O6
SMILES:	O=C(O)CCCC(O)/C=C/C(=CC(C)CC(=CC=CC(O)C1OC(/C=C/C)C(C(O)C1)C)C)C
InChi:	InChI=1S/C28H44O6/c1-6-9-26-22(5)25(31)18-27(34-26)24(30)12-7-10-19(2)16-21(4)17-20(3)14-15-23(29)11-8-13-28(32)33/h6-7,9-10,12,14-15,17,21-27,29-31H,8,11,13,16,18H2,1-5H3,(H,32,33)/b9-6+,12-7+,15-14+,19-10+,20-17-/t21-,22+,23-,24-,25-,26+,27-/m1/s1
Definition date:	2012-10-11
Last modified:	2024-09-27
Release date:	2013-01-04
Identifier:	(1S,5R)-1,5-anhydro-5-[(1R,2E,4E,7R,8Z,10E,12R)-15-carboxy-1,12-dihydroxy-5,7,9-trimethylpentadeca-2,4,8,10-tetraen-1-yl]-2,4-dideoxy-2-methyl-1-[(1E)-prop-1-en-1-yl]-D-threo-pentitol

RMM

RMM
Name:	(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide
Formula:	C13 H10 N4 O
SMILES:	N#C/C(C(=O)N)=Cc1cccc(c1)c2cnnc2
InChi:	InChI=1S/C13H10N4O/c14-6-11(13(15)18)5-9-2-1-3-10(4-9)12-7-16-17-8-12/h1-5,7-8H,(H2,15,18)(H,16,17)/b11-5+
Definition date:	2013-09-09
Last modified:	2024-09-27
Release date:	2014-10-22
Identifier:	(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide

3QN

3QN
Name:	(E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine
Formula:	C15 H23 N2 O7 P
SMILES:	O=C(O)C(N)CCCC/N=C/c1c(ccc(c1O)C)COP(=O)(O)O
InChi:	InChI=1S/C15H23N2O7P/c1-10-5-6-11(9-24-25(21,22)23)12(14(10)18)8-17-7-3-2-4-13(16)15(19)20/h5-6,8,13,18H,2-4,7,9,16H2,1H3,(H,19,20)(H2,21,22,23)/b17-8+/t13-/m0/s1
Definition date:	2011-02-09
Last modified:	2024-09-27
Identifier:	(E)-N~6~-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-lysine

3RD

3RD
Name:	4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid
Formula:	C15 H14 N3 O8 P
SMILES:	O=C(O)c2ccc(/N=N/c1nc(c(O)c(c1COP(=O)(O)O)C=O)C)cc2
InChi:	InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)/b18-17+
Synonyms:	FOBISIN101
Definition date:	2011-05-21
Last modified:	2024-09-27
Identifier:	4-[(E)-{4-formyl-5-hydroxy-6-methyl-3-[(phosphonooxy)methyl]pyridin-2-yl}diazenyl]benzoic acid

RPG

RPG
Name:	(13E,15S)-15-hydroxy-9-oxoprosta-10,13-dien-1-oic acid
Formula:	C20 H32 O4
SMILES:	CCCCC[CH](O)C=C[CH]1C=CC(=O)[CH]1CCCCCCC(O)=O
InChi:	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
Synonyms:	PROSTAGLANDIN A1 (PGA1)
Definition date:	2017-08-17
Last modified:	2024-09-27
Release date:	2018-12-26
Identifier:	7-[(1~{R},5~{S})-2-oxidanylidene-5-[(~{E},3~{S})-3-oxidanyloct-1-enyl]cyclopent-3-en-1-yl]heptanoic acid

CNE

CNE
Name:	(3S)-5-[(2-CHLORO-6-FLUOROBENZYL)SULFANYL]-3-{[N-({2-ETHOXY-5-[(1E)-3-METHOXY-3-OXOPROP-1-ENYL]PHENYL}ACETYL)-D-VALYL]AMINO}-4-OXOPENTANOIC ACID
Formula:	C31 H36 Cl F N2 O8 S
SMILES:	Clc1cccc(F)c1CSCC(=O)C(NC(=O)C(NC(=O)Cc2cc(C=CC(=O)OC)ccc2OCC)C(C)C)CC(=O)O
InChi:	InChI=1S/C31H36ClFN2O8S/c1-5-43-26-11-9-19(10-12-29(40)42-4)13-20(26)14-27(37)35-30(18(2)3)31(41)34-24(15-28(38)39)25(36)17-44-16-21-22(32)7-6-8-23(21)33/h6-13,18,24,30H,5,14-17H2,1-4H3,(H,34,41)(H,35,37)(H,38,39)/b12-10+/t24-,30-/m0/s1
Definition date:	2003-11-24
Last modified:	2024-09-27
Identifier:	(3S)-5-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-{[N-({2-ethoxy-5-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenyl}acetyl)-L-valyl]amino}-4-oxopentanoic acid

CRD

CRD
Name:	(2E)-BUT-2-ENAL
Formula:	C4 H6 O
SMILES:	O=C/C=C/C
InChi:	InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
Synonyms:	CROTONALDEHYDE
Definition date:	2003-03-19
Last modified:	2024-09-27
Identifier:	(2E)-but-2-enal

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