| 5R6 | Name: | Nogalamycin RO | Formula: | C35 H41 N O14 | SMILES: | COC(=O)[CH]1c2cc3C(=O)c4c5O[CH]6C[CH]([CH](O)[C](C)(O6)c5cc(O)c4C(=O)c3c(O)c2[CH](C[C]1(C)O)O[CH]7C[CH](O)[CH](O)[CH](C)O7)N(C)C | InChi: | InChI=1S/C35H41NO14/c1-12-27(39)18(38)10-20(47-12)48-19-11-34(2,45)26(33(44)46-6)13-7-14-23(29(41)22(13)19)30(42)24-17(37)8-15-31(25(24)28(14)40)49-21-9-16(36(4)5)32(43)35(15,3)50-21/h7-8,12,16,18-21,26-27,32,37-39,41,43,45H,9-11H2,1-6H3/t12-,16-,18-,19-,20-,21+,26-,27-,32-,34-,35+/m0/s1 | Definition date: | 2015-11-13 | Last modified: | 2016-05-06 | Release date: | 2016-05-11 |
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| F0S | Name: | (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide | Formula: | C29 H27 F N6 O5 | SMILES: | COc1cccc(OC)c1CNC(=O)c2cc(ccc2F)[CH]3NC(=O)NC(=C3C(=O)Nc4ccc5[nH]ncc5c4)C | InChi: | InChI=1S/C29H27FN6O5/c1-15-25(28(38)34-18-8-10-22-17(11-18)13-32-36-22)26(35-29(39)33-15)16-7-9-21(30)19(12-16)27(37)31-14-20-23(40-2)5-4-6-24(20)41-3/h4-13,26H,14H2,1-3H3,(H,31,37)(H,32,36)(H,34,38)(H2,33,35,39)/t26-/m0/s1 | Definition date: | 2016-01-11 | Last modified: | 2016-05-06 | Release date: | 2016-05-11 | Identifier: | (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide |
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| FF1 | Name: | (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide | Formula: | C30 H29 F N6 O3 | SMILES: | CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4 | InChi: | InChI=1S/C30H29FN6O3/c1-16-5-4-6-17(2)22(16)11-12-32-28(38)23-14-19(7-9-24(23)31)27-26(18(3)34-30(40)36-27)29(39)35-21-8-10-25-20(13-21)15-33-37-25/h4-10,13-15,27H,11-12H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)(H2,34,36,40)/t27-/m0/s1 | Definition date: | 2016-01-11 | Last modified: | 2016-05-06 | Release date: | 2016-05-11 | Identifier: | (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide |
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| GB8 | Name: | (2R,3R,4S,5R)-2-(6-amino-8-((quinolin-7-ylmethyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | Formula: | C20 H21 N7 O4 | SMILES: | Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ncccc5c4)nc12 | InChi: | InChI=1S/C20H21N7O4/c21-17-14-18(25-9-24-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)23-7-10-3-4-12-11(6-10)2-1-5-22-12/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,23,26)(H2,21,24,25)/t13-,15-,16-,19-/m1/s1 | Definition date: | 2015-09-24 | Last modified: | 2016-05-06 | Release date: | 2016-05-11 | Identifier: | (2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-6-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
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| W77 | Name: | 2,4-dichloro-N-(pyridin-3-yl)benzamide | Formula: | C12 H8 Cl2 N2 O | SMILES: | c2cc(NC(=O)c1ccc(Cl)cc1Cl)cnc2 | InChi: | InChI=1S/C12H8Cl2N2O/c13-8-3-4-10(11(14)6-8)12(17)16-9-2-1-5-15-7-9/h1-7H,(H,16,17) | Definition date: | 2016-04-26 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 2,4-dichloro-N-(pyridin-3-yl)benzamide |
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| ZME | Name: | 6-(3-methyl-1H-pyrrol-1-yl)-9H-purine | Formula: | C10 H9 N5 | SMILES: | Cc1ccn(c1)c2c3c(ncn2)ncn3 | InChi: | InChI=1S/C10H9N5/c1-7-2-3-15(4-7)10-8-9(12-5-11-8)13-6-14-10/h2-6H,1H3,(H,11,12,13,14) | Definition date: | 2016-01-12 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 6-(3-methyl-1H-pyrrol-1-yl)-9H-purine |
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| ZND | Name: | Zinc (II) Deuteroporphyrin IX | Formula: | C30 H28 N4 O4 Zn | SMILES: | O=C(O)CCc1c(c2C=C5C(=CC=4C=C7C(=CC6=CC8=N3C(=Cc1n2[Zn]3(N=45)N67)C(=C8C)CCC(=O)O)C)C)C | InChi: | InChI=1S/C30H30N4O4.Zn/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20 | Definition date: | 2014-07-30 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | [3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]zinc |
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| 79G | Name: | (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide | Formula: | C31 H39 N3 O6 S | SMILES: | O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)c3ccc2OCCC(c2c3)N)Cc4ccccc4 | InChi: | InChI=1S/C31H39N3O6S/c1-21(2)19-34(41(37,38)25-12-10-24(39-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-40-30/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28-,29-/m0/s1 | Definition date: | 2015-01-23 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | (4S)-4-amino-N-[(2S,3S)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide |
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| 5C4 | Name: | 4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol | Formula: | C27 H23 N O2 | SMILES: | Oc1ccc(cc1)/C(c2ccc(cc2)O)=C(/c3cc(ccc3)Nc4ccccc4)C | InChi: | InChI=1S/C27H23NO2/c1-19(22-6-5-9-24(18-22)28-23-7-3-2-4-8-23)27(20-10-14-25(29)15-11-20)21-12-16-26(30)17-13-21/h2-18,28-30H,1H3 | Definition date: | 2015-09-04 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 4,4'-{2-[3-(phenylamino)phenyl]prop-1-ene-1,1-diyl}diphenol |
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| 5C6 | Name: | 4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol | Formula: | C32 H27 N O2 | SMILES: | CC/C(c1cc(ccc1)Nc2cccc3c2cccc3)=C(/c4ccc(cc4)O)c5ccc(cc5)O | InChi: | InChI=1S/C32H27NO2/c1-2-29(32(23-13-17-27(34)18-14-23)24-15-19-28(35)20-16-24)25-9-5-10-26(21-25)33-31-12-6-8-22-7-3-4-11-30(22)31/h3-21,33-35H,2H2,1H3 | Definition date: | 2015-09-04 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 4,4'-{2-[3-(naphthalen-1-ylamino)phenyl]but-1-ene-1,1-diyl}diphenol |
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| 5C7 | Name: | 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol | Formula: | C25 H26 O2 | SMILES: | C/C(c1ccc(cc1)C(C)(C)C)=C(/c2ccc(cc2)O)c3ccc(O)cc3 | InChi: | InChI=1S/C25H26O2/c1-17(18-5-11-21(12-6-18)25(2,3)4)24(19-7-13-22(26)14-8-19)20-9-15-23(27)16-10-20/h5-16,26-27H,1-4H3 | Definition date: | 2015-09-04 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 4,4'-[2-(4-tert-butylphenyl)prop-1-ene-1,1-diyl]diphenol |
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| 5C8 | Name: | 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol | Formula: | C25 H20 O2 | SMILES: | C/C(c1cc2c(cc1)cccc2)=C(/c3ccc(cc3)O)c4ccc(O)cc4 | InChi: | InChI=1S/C25H20O2/c1-17(21-7-6-18-4-2-3-5-22(18)16-21)25(19-8-12-23(26)13-9-19)20-10-14-24(27)15-11-20/h2-16,26-27H,1H3 | Definition date: | 2015-09-04 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 4,4'-[2-(naphthalen-2-yl)prop-1-ene-1,1-diyl]diphenol |
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| 5C9 | Name: | 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol | Formula: | C29 H27 N O2 | SMILES: | CCC(=C(/c1ccc(cc1)O)c2ccc(cc2)O)c3cccc(c3)Nc4cccc(c4)C | InChi: | InChI=1S/C29H27NO2/c1-3-28(23-7-5-9-25(19-23)30-24-8-4-6-20(2)18-24)29(21-10-14-26(31)15-11-21)22-12-16-27(32)17-13-22/h4-19,30-32H,3H2,1-2H3 | Definition date: | 2015-09-04 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 4,4'-(2-{3-[(3-methylphenyl)amino]phenyl}but-1-ene-1,1-diyl)diphenol |
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| 5CC | Name: | 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol | Formula: | C28 H25 N O2 | SMILES: | CC/C(c1cc(ccc1)Nc2ccccc2)=C(/c3ccc(cc3)O)c4ccc(cc4)O | InChi: | InChI=1S/C28H25NO2/c1-2-27(22-7-6-10-24(19-22)29-23-8-4-3-5-9-23)28(20-11-15-25(30)16-12-20)21-13-17-26(31)18-14-21/h3-19,29-31H,2H2,1H3 | Definition date: | 2015-09-04 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 4,4'-{2-[3-(phenylamino)phenyl]but-1-ene-1,1-diyl}diphenol |
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| 5CE | Name: | (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol | Formula: | C17 H21 F3 O2 | SMILES: | c1cc(c(cc1O)C(F)(F)F)C3CC2CCC(C2(CC3)C)O | InChi: | InChI=1S/C17H21F3O2/c1-16-7-6-10(8-11(16)2-5-15(16)22)13-4-3-12(21)9-14(13)17(18,19)20/h3-4,9-11,15,21-22H,2,5-8H2,1H3/t10-,11+,15-,16-/m0/s1 | Definition date: | 2015-09-04 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol |
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| 5CJ | Name: | (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol | Formula: | C16 H19 F3 O2 | SMILES: | CC32CCC(c1cc(c(O)c(F)c1F)F)CC3CCC2O | InChi: | InChI=1S/C16H19F3O2/c1-16-5-4-8(6-9(16)2-3-12(16)20)10-7-11(17)15(21)14(19)13(10)18/h7-9,12,20-21H,2-6H2,1H3/t8-,9+,12-,16-/m0/s1 | Definition date: | 2015-09-04 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol |
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| 5CK | Name: | (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol | Formula: | C16 H20 F2 O2 | SMILES: | C1C(CCC2(C1CCC2O)C)c3ccc(O)c(F)c3F | InChi: | InChI=1S/C16H20F2O2/c1-16-7-6-9(8-10(16)2-5-13(16)20)11-3-4-12(19)15(18)14(11)17/h3-4,9-10,13,19-20H,2,5-8H2,1H3/t9-,10+,13-,16-/m0/s1 | Definition date: | 2015-09-04 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | (1S,3aR,5S,7aS)-5-(2,3-difluoro-4-hydroxyphenyl)-7a-methyloctahydro-1H-inden-1-ol |
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| 5CQ | Name: | (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol | Formula: | C17 H24 O2 | SMILES: | c1c(O)cc(c(c1)C2CC3C(CC2)(C)C(CC3)O)C | InChi: | InChI=1S/C17H24O2/c1-11-9-14(18)4-5-15(11)12-7-8-17(2)13(10-12)3-6-16(17)19/h4-5,9,12-13,16,18-19H,3,6-8,10H2,1-2H3/t12-,13+,16-,17-/m0/s1 | Definition date: | 2015-09-04 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | (1S,3aR,5S,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyloctahydro-1H-inden-1-ol |
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| 5DG | Name: | 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol | Formula: | C27 H22 F N O2 | SMILES: | CC(=C(/c1ccc(O)cc1)c2ccc(cc2)O)c3cccc(c3)Nc4ccc(F)cc4 | InChi: | InChI=1S/C27H22FNO2/c1-18(21-3-2-4-24(17-21)29-23-11-9-22(28)10-12-23)27(19-5-13-25(30)14-6-19)20-7-15-26(31)16-8-20/h2-17,29-31H,1H3 | Definition date: | 2015-09-09 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 4,4'-(2-{3-[(4-fluorophenyl)amino]phenyl}prop-1-ene-1,1-diyl)diphenol |
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| 5DH | Name: | 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile | Formula: | C21 H15 N O2 | SMILES: | N#CC(=C(/c1ccc(O)cc1)c2ccc(cc2)O)c3ccccc3 | InChi: | InChI=1S/C21H15NO2/c22-14-20(15-4-2-1-3-5-15)21(16-6-10-18(23)11-7-16)17-8-12-19(24)13-9-17/h1-13,23-24H | Definition date: | 2015-09-09 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 3,3-bis(4-hydroxyphenyl)-2-phenylprop-2-enenitrile |
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| 5DJ | Name: | 4,4'-(2-phenylethene-1,1-diyl)diphenol | Formula: | C20 H16 O2 | SMILES: | c1c(ccc(c1)O)C(c2ccc(O)cc2)=[C@H]c3ccccc3 | InChi: | InChI=1S/C20H16O2/c21-18-10-6-16(7-11-18)20(14-15-4-2-1-3-5-15)17-8-12-19(22)13-9-17/h1-14,21-22H | Definition date: | 2015-09-09 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 4,4'-(2-phenylethene-1,1-diyl)diphenol |
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| 18X | Name: | methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate | Formula: | C19 H13 F N2 O3 S | SMILES: | C(C(OC)=O)(C#N)=C1SCC(N1c2ccc(cc2F)c3ccccc3)=O | InChi: | InChI=1S/C19H13FN2O3S/c1-25-19(24)14(10-21)18-22(17(23)11-26-18)16-8-7-13(9-15(16)20)12-5-3-2-4-6-12/h2-9H,11H2,1H3/b18-14- | Definition date: | 2015-05-08 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | methyl (2Z)-cyano[3-(3-fluorobiphenyl-4-yl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate |
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| 31E | Name: | (Z)-[(furan-2-ylmethyl)imino]methanethiol | Formula: | C6 H7 N O S | SMILES: | SC=N/Cc1occc1 | InChi: | InChI=1S/C6H7NOS/c9-5-7-4-6-2-1-3-8-6/h1-3,5H,4H2,(H,7,9) | Definition date: | 2014-05-16 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | (Z)-[(furan-2-ylmethyl)imino]methanethiol |
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| OBB | Name: | 3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Formula: | C24 H19 Br O6 S | SMILES: | c1(O)ccc(cc1)C3=C(c2ccc(O)cc2)C4OC3CC4S(=O)(Oc5cccc(c5)Br)=O | InChi: | InChI=1S/C24H19BrO6S/c25-16-2-1-3-19(12-16)31-32(28,29)21-13-20-22(14-4-8-17(26)9-5-14)23(24(21)30-20)15-6-10-18(27)11-7-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1 | Definition date: | 2015-05-07 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 3-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate |
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| OBM | Name: | 4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate | Formula: | C24 H19 Br O6 S | SMILES: | c1(ccc(cc1)C2=C(C3C(CC2O3)S(Oc4ccc(cc4)Br)(=O)=O)c5ccc(cc5)O)O | InChi: | InChI=1S/C24H19BrO6S/c25-16-5-11-19(12-6-16)31-32(28,29)21-13-20-22(14-1-7-17(26)8-2-14)23(24(21)30-20)15-3-9-18(27)10-4-15/h1-12,20-21,24,26-27H,13H2/t20-,21+,24+/m0/s1 | Definition date: | 2015-05-07 | Last modified: | 2016-04-29 | Release date: | 2016-05-04 | Identifier: | 4-bromophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate |
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