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ST7
ST7
Name:N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
Formula:C37 H41 N11 O4
SMILES:O=C(NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3nncc3CON=Cc4c5ccccc5ncc4
InChi:InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1
Definition date:2013-06-25
Last modified:2013-09-13
Release date:2013-09-18
Identifier:N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
QUB
QUB
Name:(E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
Formula:C13 H12 N2 O
SMILES:O(N=Cc1c2ccccc2ncc1)CC=C
InChi:InChI=1S/C13H12N2O/c1-2-9-16-15-10-11-7-8-14-13-6-4-3-5-12(11)13/h2-8,10H,1,9H2/b15-10+
Definition date:2013-06-25
Last modified:2013-09-13
Release date:2013-09-18
Identifier:(E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
1X3
1X3
Name:(2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate
Formula:C37 H51 N5 O9 S
SMILES:O=S(=O)(NC(=O)C23NC(=O)C6N(C(=O)C(NC(=O)OC1CCCC1)CCCCCCCC3C2)CC(OC(=O)N5Cc4c(cccc4)CC5)C6)C7CC7
InChi:InChI=1S/C37H51N5O9S/c43-32-31-20-28(51-36(47)41-19-18-24-10-6-7-11-25(24)22-41)23-42(31)33(44)30(38-35(46)50-27-13-8-9-14-27)15-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)29-16-17-29/h6-7,10-11,26-31H,1-5,8-9,12-23H2,(H,38,46)(H,39,43)(H,40,45)/t26-,28-,30+,31+,37-/m1/s1
Definition date:2013-07-22
Last modified:2013-08-02
Release date:2013-08-07
Identifier:(2R,6S,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxooctadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 3,4-dihydroisoquinoline-2(1H)-carboxylate
1XB
1XB
Name:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
Formula:C20 H18 Cl N3 O2 S
SMILES:Clc4ccc(C2=NC(c1onc(c1c3sc(c(c23)C)C)C)CC(=O)N)cc4
InChi:InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1
Definition date:2013-07-24
Last modified:2013-08-02
Release date:2013-08-07
Identifier:2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide
1XE
1XE
Name:[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)furan-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl)sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
Formula:C23 H34 N7 O18 P3 S
SMILES:O=C(NC=CSCC(O)O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCc3oc(n2cnc1c(ncnc12)N)c(O)c3OP(=O)(O)O
InChi:InChI=1S/C23H34N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h5-6,10-11,14,18,32-35H,3-4,7-9H2,1-2H3,(H,25,31)(H,26,36)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/b6-5+/t18-/m0/s1
Definition date:2013-07-25
Last modified:2013-07-26
Release date:2013-07-31
Identifier:[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)furan-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl)sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate
1PW
1PW
Name:(2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
Formula:C20 H40 N O6 P
SMILES:O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)C
InChi:InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/b16-15+/t19-,20+/m0/s1
Definition date:2013-04-23
Last modified:2013-07-12
Release date:2013-07-17
Identifier:(2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
1PX
1PX
Name:(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
Formula:C34 H68 N O6 P
SMILES:O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCC
InChi:InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/b29-27+/t32-,33+/m0/s1
Definition date:2013-04-23
Last modified:2013-07-12
Release date:2013-07-17
Identifier:(2S,3R,4E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
1PZ
1PZ
Name:(2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
Formula:C30 H60 N O6 P
SMILES:O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCC
InChi:InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1
Definition date:2013-04-23
Last modified:2013-07-12
Release date:2013-07-17
Identifier:(2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
1T9
1T9
Name:(2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate
Formula:C26 H52 N O6 P
SMILES:O=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCC
InChi:InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/b21-19+/t24-,25+/m0/s1
Definition date:2013-05-28
Last modified:2013-07-12
Release date:2013-07-17
Identifier:(2S,3R,4E)-3-hydroxy-2-(octanoylamino)octadec-4-en-1-yl dihydrogen phosphate
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:2013-06-28
Release date:2013-07-03
Identifier:(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
P9D
P9D
Name:[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
Formula:C31 H39 N11 O6 S
SMILES:O=C(Nc1nc(cs1)C(C)(C)C)C5=CC4=NC(N2CCCC(OC(=O)NCC[N+](CC([O-])=O)(C)C)C2)=C(C=Cc3nnnn3)C(=O)N4C=C5
InChi:InChI=1S/C31H39N11O6S/c1-31(2,3)22-18-49-29(33-22)35-27(45)19-10-13-41-24(15-19)34-26(21(28(41)46)8-9-23-36-38-39-37-23)40-12-6-7-20(16-40)48-30(47)32-11-14-42(4,5)17-25(43)44/h8-10,13,15,18,20H,6-7,11-12,14,16-17H2,1-5H3,(H3-,32,33,35,36,37,38,39,43,44,45,47)/t20-/m1/s1
Definition date:2012-01-06
Last modified:2013-06-28
Release date:2013-07-03
Identifier:[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
1RN
1RN
Name:(E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine
Formula:C12 H16 N3 O10 P S
SMILES:O=C(O)C/N=C/C=1C(=O)NC(=S)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C12H16N3O10PS/c16-7(17)2-13-1-5-3-15(12(27)14-10(5)20)11-9(19)8(18)6(25-11)4-24-26(21,22)23/h1,3,6,8-9,11,18-19H,2,4H2,(H,16,17)(H,14,20,27)(H2,21,22,23)/b13-1+/t6-,8-,9+,11-/m1/s1
Definition date:2013-05-09
Last modified:2013-05-24
Release date:2013-05-29
Identifier:(E)-N-{[4-oxo-1-(5-O-phosphono-beta-D-arabinofuranosyl)-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]methylidene}glycine
4KE
4KE
Name:(3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
Formula:C16 H16 O7
SMILES:O=C(O)C2=CC(O)C(O)C(OC(=O)C=Cc1ccc(O)cc1)C2
InChi:InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15+/m1/s1
Definition date:2013-04-30
Last modified:2013-05-17
Release date:2013-05-22
Identifier:(3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}cyclohex-1-ene-1-carboxylic acid
45K
45K
Name:(8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
Formula:C18 H13 N3 O3 S2
SMILES:O=S2(=O)Cc1cc(ccc1C2)NC=C3/C(=O)Nc5c3c4scnc4cc5
InChi:InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,19H,7-8H2,(H,21,22)/b13-6-
Definition date:2012-06-15
Last modified:2013-05-03
Release date:2013-05-08
Identifier:(8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
46K
46K
Name:N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
Formula:C18 H14 N4 O4 S2
SMILES:O=C(NS(=O)(=O)c1ccc(cc1)NC=C2/C(=O)Nc4c2c3scnc3cc4)C
InChi:InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,19H,1H3,(H,21,24)(H,22,23)/b13-8-
Definition date:2011-07-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
1L5
1L5
Name:[(1E)-1-nitroprop-1-en-2-yl]benzene
Formula:C9 H9 N O2
SMILES:O=N(=O)/C=C(/c1ccccc1)C
InChi:InChI=1S/C9H9NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+
Definition date:2013-03-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:[(1E)-1-nitroprop-1-en-2-yl]benzene
WPI
WPI
Name:1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
Formula:C33 H48 N2 O6
SMILES:O(c1cc(cc(OC)c1OC)C=C/CCCN3CCCN(CCCC=Cc2cc(OC)c(OC)c(OC)c2)CC3)C
InChi:InChI=1S/C33H48N2O6/c1-36-28-22-26(23-29(37-2)32(28)40-5)14-9-7-11-16-34-18-13-19-35(21-20-34)17-12-8-10-15-27-24-30(38-3)33(41-6)31(25-27)39-4/h9-10,14-15,22-25H,7-8,11-13,16-21H2,1-6H3/b14-9+,15-10+
Definition date:2012-05-02
Last modified:2013-04-26
Release date:2013-05-01
Identifier:1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
C9M
C9M
Name:2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol
Formula:C11 H14 O3
SMILES:Oc1ccc(cc1OC)/C=C/COC
InChi:InChI=1S/C11H14O3/c1-13-7-3-4-9-5-6-10(12)11(8-9)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+
Definition date:2012-05-02
Last modified:2013-04-26
Release date:2013-05-01
Identifier:2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol
1L6
1L6
Name:1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
Formula:C23 H28 N6 O2
SMILES:O=C1NCC(=Nc2c(nn(c12)CCO)C(C)(C)CC)c4ccc(n3ccnc3C)cc4
InChi:InChI=1S/C23H28N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30)22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,30H,5,12-14H2,1-4H3,(H,25,31)
Definition date:2013-03-14
Last modified:2013-04-26
Release date:2013-05-01
Identifier:1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8(1H)-one
1MQ
1MQ
Name:(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
Formula:C28 H24 Cl2 F N O4
SMILES:Clc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Cl)cc2)C(/C=C/C)C(=O)O)Cc4ccc(F)cc4
InChi:InChI=1S/C28H24Cl2FNO4/c1-2-3-23(28(34)35)32-25(18-6-10-20(29)11-7-18)26(19-8-12-21(30)13-9-19)36-24(27(32)33)16-17-4-14-22(31)15-5-17/h2-15,23-26H,16H2,1H3,(H,34,35)/b3-2+/t23-,24+,25-,26+/m1/s1
Definition date:2013-04-02
Last modified:2013-04-26
Release date:2013-05-01
Identifier:(2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid
1L7
1L7
Name:(2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
Formula:C16 H13 N3 O
SMILES:N#C/C(C(=O)NCc1ccccc1)=Cc2ccncc2
InChi:InChI=1S/C16H13N3O/c17-11-15(10-13-6-8-18-9-7-13)16(20)19-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)/b15-10+
Definition date:2013-03-14
Last modified:2013-04-19
Release date:2013-04-24
Identifier:(2E)-N-benzyl-2-cyano-3-(pyridin-4-yl)prop-2-enamide
15Q
15Q
Name:2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol
Formula:C13 H9 Cl F N O3
SMILES:Clc2c(c(O)ccc2c1cc(F)c(O)cc1)C=NO
InChi:InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-6,17-19H/b16-6+
Definition date:2013-01-28
Last modified:2013-03-22
Release date:2013-03-27
Identifier:2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol
FA9
FA9
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Formula:C36 H43 N9 O16 P2
SMILES:O=C4N2c1cc(c(cc1N(C5NC(=O)NC(=O)C25C(c3ccccc3)C4)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O)C)C
InChi:InChI=1S/C36H43N9O16P2/c1-16-8-20-21(9-17(16)2)45-25(48)10-19(18-6-4-3-5-7-18)36(45)33(41-35(53)42-34(36)52)43(20)11-22(46)27(49)23(47)12-58-62(54,55)61-63(56,57)59-13-24-28(50)29(51)32(60-24)44-15-40-26-30(37)38-14-39-31(26)44/h3-9,14-15,19,22-24,27-29,32-33,46-47,49-51H,10-13H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,42,52,53)/t19-,22+,23-,24-,27+,28-,29-,32-,33-,36+/m1/s1
Definition date:2007-03-30
Last modified:2013-03-19
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
1AK
1AK
Name:4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile
Formula:C25 H16 Cl N7 O3 S
SMILES:O=S(=O)(c1ccc(nc1)c3nnc(n3c2ccccc2Cl)C=Cc4nnc(o4)c5ccc(C#N)cc5)C
InChi:InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+
Definition date:2012-11-15
Last modified:2013-03-15
Release date:2013-03-20
Identifier:4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile
PWZ
PWZ
Name:(5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid
Formula:C21 H34 O4
SMILES:O=C(O)CCC/C=C/CC2C1OCC(C1)C2/C=C/C(O)CCCCC
InChi:InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4+,13-12+/t16-,17+,18+,19-,20-/m1/s1
Definition date:2013-01-09
Last modified:2013-03-15
Release date:2013-03-20
Identifier:(5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid

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