| 2WM | Name: | (1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol | Formula: | C39 H78 O5 | SMILES: | OC(OC(COC(O)CCCCCC/C=C/CCCCCCCCC)CO)CCCCCCCCCCCCCCCCC | InChi: | InChI=1S/C39H78O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,37-42H,3-18,20,22-36H2,1-2H3/b21-19+/t37-,38-,39-/m0/s1 | Definition date: | 2014-01-29 | Last modified: | 2014-05-09 | Release date: | 2014-05-14 | Identifier: | (1S,8E)-1-{[(2S)-3-hydroxy-2-{[(1S)-1-hydroxyoctadecyl]oxy}propyl]oxy}octadec-8-en-1-ol |
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| 3WM | Name: | (1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol | Formula: | C39 H76 O5 | SMILES: | OC(OC(COC(O)CCCCCCC=C/CCCCCCCCC)CO)CCCCCC/C=C/CCCCCCCCC | InChi: | InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37-42H,3-18,23-36H2,1-2H3/b21-19-,22-20+/t37-,38+,39-/m0/s1 | Definition date: | 2014-01-29 | Last modified: | 2014-05-09 | Release date: | 2014-05-14 | Identifier: | (1S,8E,1'R,8'Z)-1,1'-{[(2S)-3-hydroxypropane-1,2-diyl]bis(oxy)}bisoctadec-8-en-1-ol |
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| 2XC | Name: | (2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one | Formula: | C20 H21 N O2 | SMILES: | O=C(C=CN2CCCC(c1ccccc1)C2)c3ccccc3O | InChi: | InChI=1S/C20H21NO2/c22-19-11-5-4-10-18(19)20(23)12-14-21-13-6-9-17(15-21)16-7-2-1-3-8-16/h1-5,7-8,10-12,14,17,22H,6,9,13,15H2/b14-12+/t17-/m0/s1 | Definition date: | 2014-04-03 | Last modified: | 2014-05-02 | Release date: | 2014-05-07 | Identifier: | (2E)-1-(2-hydroxyphenyl)-3-[(3R)-3-phenylpiperidin-1-yl]prop-2-en-1-one |
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| 2XD | Name: | (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one | Formula: | C15 H15 N3 O2 | SMILES: | O=C(c1ccccc1O)C=CN3CCc2cnnc2C3 | InChi: | InChI=1S/C15H15N3O2/c19-14-4-2-1-3-12(14)15(20)6-8-18-7-5-11-9-16-17-13(11)10-18/h1-4,6,8-9,19H,5,7,10H2,(H,16,17)/b8-6+ | Definition date: | 2014-04-03 | Last modified: | 2014-05-02 | Release date: | 2014-05-07 | Identifier: | (2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one |
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| 6AS | Name: | (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid | Formula: | C21 H32 O4 S | SMILES: | O=C(O)C=C(/C=C/C1(O)C(=C(SCCCCCC)C(=O)CC1(C)C)C)C | InChi: | InChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)/b11-10+,15-13-/t21-/m1/s1 | Definition date: | 2013-08-08 | Last modified: | 2014-05-02 | Release date: | 2014-05-07 | Identifier: | (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
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| 2E9 | Name: | 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea | Formula: | C18 H22 Cl N3 O2 S | SMILES: | O=C(NCCCNCc1cc(Cl)cc(c1O)C/C=C)Nc2ccsc2 | InChi: | InChI=1S/C18H22ClN3O2S/c1-2-4-13-9-15(19)10-14(17(13)23)11-20-6-3-7-21-18(24)22-16-5-8-25-12-16/h2,5,8-10,12,20,23H,1,3-4,6-7,11H2,(H2,21,22,24) | Definition date: | 2013-09-27 | Last modified: | 2014-04-25 | Release date: | 2014-04-30 | Identifier: | 1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea |
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| 2EE | Name: | 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea | Formula: | C25 H28 Cl N3 O2 S | SMILES: | O=C(NCCCNCc2cc(Cl)cc(c2OCc1ccccc1)C/C=C)Nc3ccsc3 | InChi: | InChI=1S/C25H28ClN3O2S/c1-2-7-20-14-22(26)15-21(24(20)31-17-19-8-4-3-5-9-19)16-27-11-6-12-28-25(30)29-23-10-13-32-18-23/h2-5,8-10,13-15,18,27H,1,6-7,11-12,16-17H2,(H2,28,29,30) | Definition date: | 2013-09-27 | Last modified: | 2014-04-25 | Release date: | 2014-04-30 | Identifier: | 1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea |
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| 2EN | Name: | 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea | Formula: | C21 H26 Cl N3 O2 S | SMILES: | O=C(NCCCNCc1cc(Cl)cc(c1OC/C=C)C/C=C)Nc2ccsc2 | InChi: | InChI=1S/C21H26ClN3O2S/c1-3-6-16-12-18(22)13-17(20(16)27-10-4-2)14-23-8-5-9-24-21(26)25-19-7-11-28-15-19/h3-4,7,11-13,15,23H,1-2,5-6,8-10,14H2,(H2,24,25,26) | Definition date: | 2013-09-27 | Last modified: | 2014-04-25 | Release date: | 2014-04-30 | Identifier: | 1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea |
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| AE6 | Name: | 6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one | Formula: | C23 H19 N3 O3 | SMILES: | O=C2C=Cc1cc(cnc1N2)C=CC(=O)N5CC(c4oc3ccccc3c4C)C5 | InChi: | InChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+ | Definition date: | 2013-04-16 | Last modified: | 2014-03-28 | Release date: | 2014-04-02 | Identifier: | 6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one |
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| 1KG | Name: | (3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate | Formula: | C30 H48 O4 | SMILES: | O=C(OCC(C)CCC5OC4C(C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)C4)C)C5C)CC | InChi: | InChI=1S/C30H48O4/c1-6-27(32)33-17-18(2)7-10-25-19(3)28-26(34-25)16-24-22-9-8-20-15-21(31)11-13-29(20,4)23(22)12-14-30(24,28)5/h8,18-19,21-26,28,31H,6-7,9-17H2,1-5H3/t18-,19-,21+,22-,23+,24+,25-,26+,28+,29+,30+/m1/s1 | Definition date: | 2013-03-05 | Last modified: | 2014-03-21 | Release date: | 2014-03-26 | Identifier: | (3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate |
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| 9AI | Name: | N-prop-2-en-1-ylthioformamide | Formula: | C4 H7 N S | SMILES: | S=CNCC=C | InChi: | InChI=1S/C4H7NS/c1-2-3-5-4-6/h2,4H,1,3H2,(H,5,6) | Definition date: | 2013-12-17 | Last modified: | 2014-02-28 | Release date: | 2014-03-05 | Identifier: | N-prop-2-en-1-ylthioformamide |
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| 3OL | Name: | (3R)-oct-1-en-3-ol | Formula: | C8 H16 O | SMILES: | OC(/C=C)CCCCC | InChi: | InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1 | Definition date: | 2000-11-22 | Last modified: | 2014-02-24 | Identifier: | (3R)-oct-1-en-3-ol |
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| 3OM | Name: | (3S)-1-octen-3-ol | Formula: | C8 H16 O | SMILES: | OC(/C=C)CCCCC | InChi: | InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1 | Definition date: | 2014-02-19 | Last modified: | 2014-02-21 | Release date: | 2014-02-26 | Identifier: | (3S)-oct-1-en-3-ol |
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| 2KS | Name: | 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine | Formula: | C22 H27 N O | SMILES: | O(C/C=C/c1ccccc1)C3CCC(c2ccccc2)(CC3)CN | InChi: | InChI=1S/C22H27NO/c23-18-22(20-11-5-2-6-12-20)15-13-21(14-16-22)24-17-7-10-19-8-3-1-4-9-19/h1-12,21H,13-18,23H2/b10-7+/t21-,22- | Definition date: | 2013-11-20 | Last modified: | 2014-02-07 | Release date: | 2014-02-12 | Identifier: | 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine |
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| Z18 | Name: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate | Formula: | C21 H35 N O5 | SMILES: | O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CN(C)C)C1C)C)C)CC | InChi: | InChI=1S/C21H35NO5/c1-8-18-13(2)9-10-17(23)14(3)11-15(4)20(16(5)21(25)26-18)27-19(24)12-22(6)7/h9-10,13-16,18,20H,8,11-12H2,1-7H3/b10-9+/t13-,14-,15+,16-,18-,20+/m1/s1 | Definition date: | 2013-01-22 | Last modified: | 2014-01-24 | Release date: | 2014-01-29 | Identifier: | (3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate |
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| 17U | Name: | (3S,4S)-4-amino-2,6-dimethylhept-1-en-3-ol | Formula: | C9 H19 N O | SMILES: | OC(C(=C)C)C(N)CC(C)C | InChi: | InChI=1S/C9H19NO/c1-6(2)5-8(10)9(11)7(3)4/h6,8-9,11H,3,5,10H2,1-2,4H3/t8-,9-/m0/s1 | Definition date: | 2012-10-28 | Last modified: | 2014-01-24 | Release date: | 2014-01-29 | Identifier: | (3S,4S)-4-amino-2,6-dimethylhept-1-en-3-ol |
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| 2GO | Name: | [methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramethyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc | Formula: | C55 H70 N4 O6 Zn | SMILES: | O=C(OC)C=3C=2C=1C(=C(C=4N=1[Zn]86N9C=2C(C=3O)=C(C9=CC=7C(=C(C(=Cc5c(C(=O)C)c(c(C=4)n56)C)N=78)C)CC)C)C)CCC(=O)OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C | InChi: | InChI=1S/C55H72N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3 | Definition date: | 2013-10-16 | Last modified: | 2014-01-17 | Release date: | 2014-01-22 | Identifier: | [methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramethyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc |
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| 2F1 | Name: | 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea | Formula: | C19 H21 Br N2 O | SMILES: | Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(C)C)cc2 | InChi: | InChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23) | Definition date: | 2013-10-03 | Last modified: | 2013-12-27 | Release date: | 2014-01-01 | Identifier: | 1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea |
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| 2B7 | Name: | 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea | Formula: | C20 H23 N5 O2 S | SMILES: | O=C1C(=Cc2nc(sc2N1CCC(C)C)NC(=O)NC/C=C)c3cccnc3 | InChi: | InChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27) | Definition date: | 2013-09-18 | Last modified: | 2013-11-15 | Release date: | 2013-11-20 | Identifier: | 1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea |
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| 6DS | Name: | (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid | Formula: | C29 H34 F6 O5 | SMILES: | FC(F)(F)C(O)(/C=C/c1ccc(cc1C)C(c2ccc(OCC(O)CCC(=O)O)c(c2)C)(CC)CC)C(F)(F)F | InChi: | InChI=1S/C29H34F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,13-16,23,36,39H,5-6,10,12,17H2,1-4H3,(H,37,38)/b14-13+/t23-/m0/s1 | Definition date: | 2012-11-02 | Last modified: | 2013-11-08 | Release date: | 2013-11-13 | Identifier: | (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid |
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| DS4 | Name: | [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid | Formula: | C32 H31 F7 O3 | SMILES: | Fc1cc(ccc1CC(=O)O)c2ccc(cc2C)C(c3ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(c3)C)(CC)CC | InChi: | InChI=1S/C32H31F7O3/c1-5-29(6-2,24-10-9-21(19(3)15-24)13-14-30(42,31(34,35)36)32(37,38)39)25-11-12-26(20(4)16-25)22-7-8-23(18-28(40)41)27(33)17-22/h7-17,42H,5-6,18H2,1-4H3,(H,40,41)/b14-13+ | Definition date: | 2013-10-04 | Last modified: | 2013-11-08 | Release date: | 2013-11-13 | Identifier: | [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid |
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| 28G | Name: | 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea | Formula: | C21 H24 N6 O3 S | SMILES: | O=C(NCC=C)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4 | InChi: | InChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28) | Definition date: | 2013-09-10 | Last modified: | 2013-10-11 | Release date: | 2013-10-16 | Identifier: | 1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea |
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| 0YP | Name: | N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide | Formula: | C22 H22 Br N3 O5 | SMILES: | O=C(C(=C(Br)c1ccccc1OC)NC(=O)c2ccc([N+]([O-])=O)cc2)N3CCCCC3 | InChi: | InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27) | Definition date: | 2012-09-14 | Last modified: | 2013-10-08 | Release date: | 2013-07-24 | Identifier: | N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide |
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| 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 |
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| PFV | Name: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid | Formula: | C20 H26 N8 O12 S2 | SMILES: | O=C1C=C(N(O)C=C1O)CNC(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c2nc(sc2)N | InChi: | InChI=1S/C20H26N8O12S2/c1-20(2,17(33)34)40-26-15(12-8-41-18(21)25-12)16(32)24-11(7-29)10(27-42(37,38)39)5-23-19(35)22-4-9-3-13(30)14(31)6-28(9)36/h3,6-8,10-11,27,31,36H,4-5H2,1-2H3,(H2,21,25)(H,24,32)(H,33,34)(H2,22,23,35)(H,37,38,39)/b26-15-/t10-,11-/m1/s1 | Definition date: | 2013-07-23 | Last modified: | 2013-08-16 | Release date: | 2013-08-21 | Identifier: | (6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid |
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