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4DS

4DS
Name:	4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid
Formula:	C16 H10 N2 O6 S4
SMILES:	O=S(=O)(O)c1cc(N=C=S)ccc1C=Cc2ccc(N=C=S)cc2S(=O)(=O)O
InChi:	InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
Definition date:	2014-01-16
Last modified:	2024-09-27
Release date:	2014-03-05
Identifier:	5-isothiocyanato-2-[(E)-2-(4-isothiocyanato-2-sulfo-phenyl)ethenyl]benzenesulfonic acid

4IC

4IC
Name:	(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
Formula:	C7 H8 N2 O2
SMILES:	O=C(O)C/C=C/c1ncnc1
InChi:	InChI=1S/C7H8N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h1-2,4-5H,3H2,(H,8,9)(H,10,11)/b2-1+
Definition date:	2013-03-19
Last modified:	2024-09-27
Release date:	2013-07-03
Identifier:	(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid

FUM

FUM
Name:	FUMARIC ACID
Formula:	C4 H4 O4
SMILES:	O=C(O)C=CC(=O)O
InChi:	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2E)-but-2-enedioic acid

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

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

2GK

2GK
Name:	(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid
Formula:	C11 H9 B O4 S
SMILES:	O=C(O)C=Cc1c2ccccc2sc1B(O)O
InChi:	InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+
Definition date:	2014-02-21
Last modified:	2024-09-27
Release date:	2014-06-18
Identifier:	(2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid

2L4

2L4
Name:	1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
Formula:	C11 H16 N4 O7
SMILES:	O=C1NC(NCC(O)C(O)C(O)CO)=C(N=CC=O)C(=O)N1
InChi:	InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/b12-1+/t5-,6+,8-/m0/s1
Synonyms:	5-(2-oxoethylideneamino)-6-D-ribitylaminouracil
Definition date:	2013-11-25
Last modified:	2024-09-27
Release date:	2014-04-16
Identifier:	1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxoethylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol

GEG

GEG
Name:	(4E)-4-AMINOHEX-4-ENOIC ACID
Formula:	C6 H11 N O2
SMILES:	O=C(O)CCC(=C/C)N
InChi:	InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2H,3-4,7H2,1H3,(H,8,9)/b5-2+
Definition date:	2003-06-03
Last modified:	2024-09-27
Identifier:	(4E)-4-aminohex-4-enoic acid

GHV

GHV
Name:	(2S)-2-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-N-[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide
Formula:	C27 H34 N4 O4
SMILES:	CN(C)c1ccc(C=CC(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O)cc1
InChi:	InChI=1S/C27H34N4O4/c1-31(2)23-11-8-19(9-12-23)10-13-25(33)30-24(16-20-6-4-3-5-7-20)27(35)29-22(18-32)17-21-14-15-28-26(21)34/h3-13,21-22,24,32H,14-18H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)/b13-10+/t21-,22-,24-/m0/s1
Definition date:	2012-08-13
Last modified:	2024-09-27
Release date:	2016-06-01
Identifier:	(2~{S})-2-[[(~{E})-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-propanamide

DH4

DH4
Name:	2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C15 H25 N3 O3 S
SMILES:	O=C(O)C1NC(SC1(C)C)C(/N=C/N2CCCCCC2)C=O
InChi:	InChI=1S/C15H25N3O3S/c1-15(2)12(14(20)21)17-13(22-15)11(9-19)16-10-18-7-5-3-4-6-8-18/h9-13,17H,3-8H2,1-2H3,(H,20,21)/b16-10+/t11-,12?,13?/m1/s1
Synonyms:	Mecillinam, bound form
Definition date:	2010-06-25
Last modified:	2024-09-27
Identifier:	2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

DHC

DHC
Name:	CAFFEIC ACID
Formula:	C9 H8 O4
SMILES:	O=C(O)C=Cc1cc(O)c(O)cc1
InChi:	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
Synonyms:	3,4-DIHYDROXYCINNAMIC ACID
Definition date:	2002-01-09
Last modified:	2024-09-27
Identifier:	(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

DJT

DJT
Name:	(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide
Formula:	C25 H25 Cl F N3 O4 S
SMILES:	O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(F)cc3)CC4)C5
InChi:	InChI=1S/C25H25ClFN3O4S/c26-19-3-1-2-4-21(19)35(33,34)18-13-20(22(31)29-24(15-28)9-10-24)30(14-18)23(32)25(11-12-25)16-5-7-17(27)8-6-16/h1-8,15,18,20,28H,9-14H2,(H,29,31)/b28-15+/t18-,20+/m1/s1
Definition date:	2010-10-15
Last modified:	2024-09-27
Identifier:	(4R)-4-[(2-chlorophenyl)sulfonyl]-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-N-{1-[(E)-iminomethyl]cyclopropyl}-L-prolinamide

DMT

DMT
Name:	3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMINO)-6-OCTENOIC ACID
Formula:	C11 H21 N O3
SMILES:	O=C(O)C(NC)C(O)C(C/C=C/C)(C)C
InChi:	InChI=1S/C11H21NO3/c1-5-6-7-11(2,3)9(13)8(12-4)10(14)15/h5-6,8-9,12-13H,7H2,1-4H3,(H,14,15)/b6-5+/t8-,9-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-4-methyl-2-(methylamino)-D-arabinonic acid

GQI

GQI
Name:	(2R)-2-azanyl-3-[(E)-(2-oxidanyl-2-oxidanylidene-ethylidene)amino]oxysulfanyl-propanoic acid
Formula:	C5 H8 N2 O5 S
SMILES:	N[CH](CSON=CC(O)=O)C(O)=O
InChi:	InChI=1S/C5H8N2O5S/c6-3(5(10)11)2-13-12-7-1-4(8)9/h1,3H,2,6H2,(H,8,9)(H,10,11)/b7-1+/t3-/m0/s1
Definition date:	2022-05-17
Last modified:	2024-09-27
Release date:	2023-05-31
Identifier:	(2~{R})-2-azanyl-3-[(~{E})-(2-oxidanyl-2-oxidanylidene-ethylidene)amino]oxysulfanyl-propanoic acid

GW7

GW7
Name:	N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
Formula:	C21 H17 Cl F N3 O S
SMILES:	Fc1cccc(c1)COc2ccc(cc2Cl)Nc4ncnc3c4sc(c3)CC
InChi:	InChI=1S/C21H17ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h3-10,12H,2,11H2,1H3,(H,24,25,26)
Definition date:	2007-10-01
Last modified:	2024-09-27
Identifier:	N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine

A1AZ5

A1AZ5
Name:	(2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
Formula:	C27 H45 N7 O
SMILES:	CN(C)CCCCCCNc1nc(nc2ccc(cc21)NC(=O)C=CC)NCCCCCN(C)C
InChi:	InChI=1S/C27H45N7O/c1-6-14-25(35)30-22-15-16-24-23(21-22)26(28-17-10-7-8-12-19-33(2)3)32-27(31-24)29-18-11-9-13-20-34(4)5/h6,14-16,21H,7-13,17-20H2,1-5H3,(H,30,35)(H2,28,29,31,32)/b14-6+
Definition date:	2024-07-29
Last modified:	2024-09-27
Release date:	2024-10-02
Identifier:	(2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide

1C9

1C9
Name:	(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide
Formula:	C24 H25 Cl F N5 O2
SMILES:	Fc1ccc(cc1Cl)Nc4ncnc2c4cc(c(OC)c2)NC(=O)/C=C/CN3CCCCC3
InChi:	InChI=1S/C24H25ClFN5O2/c1-33-22-14-20-17(24(28-15-27-20)29-16-7-8-19(26)18(25)12-16)13-21(22)30-23(32)6-5-11-31-9-3-2-4-10-31/h5-8,12-15H,2-4,9-11H2,1H3,(H,30,32)(H,27,28,29)/b6-5+
Synonyms:	Dacomitinib
Definition date:	2012-12-03
Last modified:	2024-09-27
Release date:	2013-01-11
Identifier:	(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

A1ADF

A1ADF
Name:	4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid
Formula:	C15 H15 N3 O2
SMILES:	CN(C)c1ccc(/N=N/c2ccc(cc2)C(=O)O)cc1
InChi:	InChI=1S/C15H15N3O2/c1-18(2)14-9-7-13(8-10-14)17-16-12-5-3-11(4-6-12)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+
Definition date:	2024-01-21
Last modified:	2024-09-27
Release date:	2024-08-07
Identifier:	4-{(E)-[4-(dimethylamino)phenyl]diazenyl}benzoic acid

A1AEQ

A1AEQ
Name:	(2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal
Formula:	C16 H17 N O S
SMILES:	C/C(=CC=O)c1ccc(s1)c1ccc(cc1)N(C)C
InChi:	InChI=1S/C16H17NOS/c1-12(10-11-18)15-8-9-16(19-15)13-4-6-14(7-5-13)17(2)3/h4-11H,1-3H3/b12-10+
Definition date:	2024-02-13
Last modified:	2024-09-27
Release date:	2024-04-03
Identifier:	(2E)-3-{5-[4-(dimethylamino)phenyl]thiophen-2-yl}but-2-enal

H60

H60
Name:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide
Formula:	C23 H31 N3 O4
SMILES:	CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:	InChI=1S/C23H31N3O4/c1-2-3-11-20(26-21(28)13-12-17-8-5-4-6-9-17)23(30)25-19(16-27)15-18-10-7-14-24-22(18)29/h4-6,8-9,12-13,16,18-20H,2-3,7,10-11,14-15H2,1H3,(H,24,29)(H,25,30)(H,26,28)/b13-12+/t18-,19-,20-/m0/s1
Definition date:	2020-11-17
Last modified:	2024-09-27
Release date:	2021-11-24
Identifier:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide

H63

H63
Name:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide
Formula:	C22 H29 N3 O4
SMILES:	CCCC[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=O
InChi:	InChI=1S/C22H29N3O4/c1-2-3-9-19(25-20(27)11-10-16-7-5-4-6-8-16)22(29)24-18(15-26)14-17-12-13-23-21(17)28/h4-8,10-11,15,17-19H,2-3,9,12-14H2,1H3,(H,23,28)(H,24,29)(H,25,27)/b11-10+/t17-,18-,19-/m0/s1
Definition date:	2020-11-17
Last modified:	2024-09-27
Release date:	2021-11-24
Identifier:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide

H6R

H6R
Name:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide
Formula:	C21 H23 N3 O4
SMILES:	O=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)NC(=O)C=Cc2ccccc2
InChi:	InChI=1S/C21H23N3O4/c1-2-6-18(24-19(26)10-9-15-7-4-3-5-8-15)21(28)23-17(14-25)13-16-11-12-22-20(16)27/h1,3-5,7-10,14,16-18H,6,11-13H2,(H,22,27)(H,23,28)(H,24,26)/b10-9+/t16-,17-,18-/m0/s1
Definition date:	2020-11-19
Last modified:	2024-09-27
Release date:	2021-11-24
Identifier:	(2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide

H7J

H7J
Name:	N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
Formula:	C21 H28 N4 O2
SMILES:	O=C(C(n1nnc(c1)C(NC(=O)c2ccccc2)(C)C(C)C)C/C=C/C)C
InChi:	InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
Definition date:	2006-06-12
Last modified:	2024-09-27
Identifier:	N-[(1S)-1-{1-[(1R,3E)-1-acetylpent-3-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2-dimethylpropyl]benzamide

HC4

HC4
Name:	4'-HYDROXYCINNAMIC ACID
Formula:	C9 H8 O3
SMILES:	O=C(O)/C=C/c1ccc(O)cc1
InChi:	InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
Synonyms:	PARA-COUMARIC ACID
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(2E)-3-(4-hydroxyphenyl)prop-2-enoic acid

25B

25B
Name:	(1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide
Formula:	C27 H34 Cl N O4 S
SMILES:	O=C(c1ccc(Cl)cc1)C3C(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCCC)CCCC3
InChi:	InChI=1S/C27H34ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-17,22,24-25H,2-3,7-9,12-13,18-19H2,1H3,(H,29,31)/t22-,24+,25+/m0/s1
Synonyms:	(1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)hept-1-en-3-yl)cyclohexanecarboxamide
Definition date:	2009-05-13
Last modified:	2024-09-27
Identifier:	(1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide

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