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LLK
LLK
Name:(2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one
Formula:C15 H14 O2
SMILES:O=C(c1ccc2c(c1)ccc(OC)c2)/C=C/C
InChi:InChI=1S/C15H14O2/c1-3-4-15(16)13-6-5-12-10-14(17-2)8-7-11(12)9-13/h3-10H,1-2H3/b4-3+
Definition date:2013-11-04
Last modified:2014-11-07
Release date:2014-11-12
Identifier:(2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one
3SO
3SO
Name:{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
Formula:C19 H19 N2 O6 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1C=CC(=O)Cc3c2ccccc2nc3)C
InChi:InChI=1S/C19H19N2O6P/c1-12-19(23)17(14(10-20-12)11-27-28(24,25)26)7-6-15(22)8-13-9-21-18-5-3-2-4-16(13)18/h2-7,9-10,21,23H,8,11H2,1H3,(H2,24,25,26)/b7-6+
Definition date:2014-10-20
Last modified:2014-10-24
Release date:2014-10-29
Identifier:{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
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:2014-10-17
Release date:2014-10-22
Identifier:(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide
3H3
3H3
Name:4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione
Formula:C26 H35 N O6
SMILES:O=C1NC(=O)CC(C1)CC(O)CC(=O)C(/C=C(/C2OC(=O)C=CCCC=CC=CC2C)C)C
InChi:InChI=1S/C26H35NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8-12,17-18,20-21,26,28H,5,7,13-16H2,1-3H3,(H,27,30,31)/b6-4-,10-8+,11-9+,19-12+/t17-,18-,21+,26+/m0/s1
Definition date:2014-08-19
Last modified:2014-10-17
Release date:2014-10-22
Identifier:4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione
3VH
3VH
Name: (3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid
Formula:C35 H38 Cl N5 O7
SMILES:O=C(O)C2C=CC1C=CC7C(C(=O)N12)N(C(=O)C4N3C(=O)C6(C=CC3CC4)N(C(=O)C(NC(=O)C)Cc5ccccc5Cl)CCC6)CC7
InChi:InChI=1S/C35H38ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,10,12-13,16,21,23-24,26-29H,4,9,11,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1
Definition date:2013-11-25
Last modified:2014-10-10
Release date:2014-10-15
Identifier:(3aR,5aS,8S,10aS)-1-({(3S,6R,8aS)-1'-[(2S)-2-(acetylamino)-3-(2-chlorophenyl)propanoyl]-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidin]-3-yl}carbonyl)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid (non-preferred name)
2L9
2L9
Name:(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
Formula:C12 H14 N2 O3
SMILES:O=C(O)C2C=CC1C=CC3C(C(=O)N12)NCC3
InChi:InChI=1S/C12H14N2O3/c15-11-10-7(5-6-13-10)1-2-8-3-4-9(12(16)17)14(8)11/h1-4,7-10,13H,5-6H2,(H,16,17)/t7-,8-,9-,10-/m0/s1
Definition date:2013-11-25
Last modified:2014-10-10
Release date:2014-10-15
Identifier:(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
640
640
Name:(2E)-4-{N'-[4-(4-tert-Butyl-benzyl)-pyridine-3-carbonyl]-hydrazino}-4-oxo-but-2-enoic acid
Formula:C21 H23 N3 O4
SMILES:O=C(c1c(ccnc1)Cc2ccc(cc2)C(C)(C)C)NNC(=O)C=CC(=O)O
InChi:InChI=1S/C21H23N3O4/c1-21(2,3)16-6-4-14(5-7-16)12-15-10-11-22-13-17(15)20(28)24-23-18(25)8-9-19(26)27/h4-11,13H,12H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)/b9-8+
Definition date:2014-04-09
Last modified:2014-10-03
Release date:2014-10-01
Identifier:(2E)-4-(2-{[4-(4-tert-butylbenzyl)pyridin-3-yl]carbonyl}hydrazinyl)-4-oxobut-2-enoic acid
39Y
39Y
Name:(2E,5S)-5-methylhept-2-enoic acid
Formula:C8 H14 O2
SMILES:O=C(O)/C=C/CC(CC)C
InChi:InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1
Definition date:2014-07-14
Last modified:2014-10-03
Release date:2014-10-08
Identifier:(2E,5S)-5-methylhept-2-enoic acid
GZ3
GZ3
Name:(E)-2-METHYL-3-PHOSPHONOACRYLATE
Formula:C4 H7 O5 P
SMILES:O=P(O)(O)C=C(C(=O)O)C
InChi:InChI=1S/C4H7O5P/c1-3(4(5)6)2-10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+
Definition date:2014-05-16
Last modified:2014-10-03
Release date:2014-10-08
Identifier:(2E)-2-methyl-3-phosphonoprop-2-enoic acid
DGR
DGR
Name:(E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid
Formula:C10 H9 N3 O4
SMILES:O=C(NNC(=O)C=CC(=O)O)c1cccnc1
InChi:InChI=1S/C10H9N3O4/c14-8(3-4-9(15)16)12-13-10(17)7-2-1-5-11-6-7/h1-6H,(H,12,14)(H,13,17)(H,15,16)/b4-3+
Definition date:2014-04-09
Last modified:2014-10-03
Release date:2014-10-01
Identifier:(2E)-4-oxo-4-[2-(pyridin-3-ylcarbonyl)hydrazinyl]but-2-enoic acid
ON5
ON5
Name:(Z)-7-[(1R,2R,3R,5R)-5-chloranyl-3-oxidanyl-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid
Formula:C20 H33 Cl O4
SMILES:ClC1CC(O)C(/C=C/C(O)CCCCC)C1CC=C/CCCC(=O)O
InChi:InChI=1S/C20H33ClO4/c1-2-3-6-9-15(22)12-13-17-16(18(21)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1
Definition date:2013-09-26
Last modified:2014-09-12
Release date:2014-09-17
Identifier:(5Z,9beta,11alpha,12alpha,13E,15S)-9-chloro-11,15-dihydroxyprosta-5,13-dien-1-oic acid
PHX
PHX
Name:4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID
Formula:C14 H14 N2 O4
SMILES:O=C1OC(=NC1=CNCCCC(=O)O)c2ccccc2
InChi:InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)
Definition date:2006-04-09
Last modified:2014-09-05
Identifier:4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid
K5Q
K5Q
Name:(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Formula:C22 H19 N O7
SMILES:O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)C=C4/c3ccccc3CC4=NO
InChi:InChI=1S/C22H19NO7/c24-19(25)8-6-14-11-29-21-18(30-14)7-5-13(20(21)22(26)27)9-16-15-4-2-1-3-12(15)10-17(16)23-28/h1-5,7,9,14,28H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+,23-17+/t14-/m0/s1
Definition date:2013-11-25
Last modified:2014-09-05
Release date:2013-12-04
Identifier:(2S)-2-(2-carboxyethyl)-6-{(E)-[(2E)-2-(hydroxyimino)-2,3-dihydro-1H-inden-1-ylidene]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ODO
ODO
Name:4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol
Formula:C8 H9 N O3
SMILES:N(/O)=C(c1ccc(O)cc1O)C
InChi:InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+
Definition date:2012-10-05
Last modified:2014-09-05
Release date:2013-06-26
Identifier:4-[(1E)-N-hydroxyethanimidoyl]benzene-1,3-diol
YM2
YM2
Name:1-[(3S)-5-[4-[(E)-ETHOXYIMINOMETHYL]PHENOXY]-3-METHYL-PENTYL]-3-PYRIDIN-4-YL-IMIDAZOLIDIN-2-ONE
Formula:C23 H30 N4 O3
SMILES:O=C2N(c1ccncc1)CCN2CCC(CCOc3ccc(C=NOCC)cc3)C
InChi:InChI=1S/C23H30N4O3/c1-3-30-25-18-20-4-6-22(7-5-20)29-17-11-19(2)10-14-26-15-16-27(23(26)28)21-8-12-24-13-9-21/h4-9,12-13,18-19H,3,10-11,14-17H2,1-2H3/b25-18+/t19-/m0/s1
Definition date:2013-11-06
Last modified:2014-09-05
Release date:2014-02-12
Identifier:1-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]-3-(pyridin-4-yl)imidazolidin-2-one
Y7N
Y7N
Name:5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C24 H26 N2 O5
SMILES:O=C(NC2C(/c1ccccc1C2)=C/c3ccc4OCOc4c3C(=O)O)CCCCCN
InChi:InChI=1S/C24H26N2O5/c25-11-5-1-2-8-21(27)26-19-13-15-6-3-4-7-17(15)18(19)12-16-9-10-20-23(31-14-30-20)22(16)24(28)29/h3-4,6-7,9-10,12,19H,1-2,5,8,11,13-14,25H2,(H,26,27)(H,28,29)/b18-12+/t19-/m0/s1
Definition date:2013-12-07
Last modified:2014-09-05
Release date:2014-01-08
Identifier:5-[(E)-{(2S)-2-[(6-aminohexanoyl)amino]-2,3-dihydro-1H-inden-1-ylidene}methyl]-1,3-benzodioxole-4-carboxylic acid
ZT2
ZT2
Name:5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
Formula:C18 H12 O5
SMILES:O=C2C(c1ccccc1C2)=Cc3ccc4OCOc4c3C(=O)O
InChi:InChI=1S/C18H12O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-7H,8-9H2,(H,20,21)/b13-7+
Definition date:2011-07-01
Last modified:2014-09-05
Identifier:5-[(E)-(2-oxo-2,3-dihydro-1H-inden-1-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid
ZT4
ZT4
Name:5-{(E)-[(2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YLIDENE]METHYL}-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID
Formula:C18 H14 O5
SMILES:O=C(O)c1c(ccc2OCOc12)/C=C4c3ccccc3CC4O
InChi:InChI=1S/C18H14O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-7,14,19H,8-9H2,(H,20,21)/b13-7+/t14-/m0/s1
Definition date:2011-07-01
Last modified:2014-09-05
Identifier:5-{(E)-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-1-ylidene]methyl}-1,3-benzodioxole-4-carboxylic acid
TU0
TU0
Name:(E)-2-(5-BROMO-2-HYDROXYPHENYL)ETHENESULFONIC ACID
Formula:C8 H7 Br O4 S
SMILES:Brc1cc(C=CS(=O)(=O)O)c(O)cc1
InChi:InChI=1S/C8H7BrO4S/c9-7-1-2-8(10)6(5-7)3-4-14(11,12)13/h1-5,10H,(H,11,12,13)/b4-3+
Definition date:2012-10-03
Last modified:2014-09-05
Release date:2013-02-01
Identifier:(E)-2-(5-bromo-2-hydroxyphenyl)ethenesulfonic acid
MYB
MYB
Name:Decarboxylated Myriocin
Formula:C20 H39 N O4
SMILES:O=C(CCCCCC)CCCCCC/C=C/CC(O)C(O)C(N)CO
InChi:InChI=1S/C20H39NO4/c1-2-3-4-10-13-17(23)14-11-8-6-5-7-9-12-15-19(24)20(25)18(21)16-22/h9,12,18-20,22,24-25H,2-8,10-11,13-16,21H2,1H3/b12-9+/t18-,19+,20+/m0/s1
Definition date:2013-03-22
Last modified:2014-09-05
Release date:2013-09-04
Identifier:(14E,17R,18R,19S)-19-amino-17,18,20-trihydroxyicos-14-en-7-one
2UB
2UB
Name:(Z)-3-(4-chlorophenyl)-2-mercaptoacrylic acid
Formula:C9 H7 Cl O2 S
SMILES:Clc1ccc(C=C(S)C(=O)O)cc1
InChi:InChI=1S/C9H7ClO2S/c10-7-3-1-6(2-4-7)5-8(13)9(11)12/h1-5,13H,(H,11,12)/b8-5+
Definition date:2014-05-07
Last modified:2014-09-05
Release date:2014-08-13
Identifier:(2E)-3-(4-chlorophenyl)-2-sulfanylprop-2-enoic acid
2UQ
2UQ
Name:N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide
Formula:C13 H12 N4 O
SMILES:O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2
InChi:InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+
Definition date:2014-05-08
Last modified:2014-09-05
Release date:2014-09-10
Identifier:N-benzyl-2-[(E)-iminomethyl]pyrimidine-5-carboxamide
1GZ
1GZ
Name:methylthioacryloyl-CoA
Formula:C25 H40 N7 O17 P3 S2
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C=CSC
InChi:InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b8-5+/t14-,18-,19-,20+,24-/m1/s1
Definition date:2013-02-01
Last modified:2014-09-05
Release date:2013-06-05
Identifier:S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-3-(methylsulfanyl)prop-2-enethioate (non-preferred name)
1TD
1TD
Name:3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid
Formula:C16 H11 N O3
SMILES:O=C(O)c1cccc(c1)C=C3/c2ccccc2NC3=O
InChi:InChI=1S/C16H11NO3/c18-15-13(12-6-1-2-7-14(12)17-15)9-10-4-3-5-11(8-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+
Definition date:2013-11-22
Last modified:2014-09-05
Release date:2014-03-05
Identifier:3-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]benzoic acid
1WS
1WS
Name:N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
Formula:C18 H20 F N7 O
SMILES:Fc1cccc(c1)Nc2c4c(nn2)CCc3c(nnc34)C(=O)NCCCN
InChi:InChI=1S/C18H20FN7O/c19-10-3-1-4-11(9-10)22-17-14-13(23-26-17)6-5-12-15(14)24-25-16(12)18(27)21-8-2-7-20/h1,3-4,9H,2,5-8,20H2,(H,21,27)(H,24,25)(H2,22,23,26)
Definition date:2013-04-30
Last modified:2014-09-05
Release date:2013-08-21
Identifier:N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-1,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide

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