 | | 9E3 | | Name: | 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol | | Formula: | C13 H10 F N3 O | | SMILES: | Oc1ccc(Cn2cnc(F)c2)c3cccnc13 | | InChi: | InChI=1S/C13H10FN3O/c14-12-7-17(8-16-12)6-9-3-4-11(18)13-10(9)2-1-5-15-13/h1-5,7-8,18H,6H2 | | Definition date: | 2018-03-21 | | Last modified: | 2018-12-07 | | Release date: | 2018-12-12 | | Identifier: | 5-[(4-fluoranylimidazol-1-yl)methyl]quinolin-8-ol |
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 | | DZ0 | | Name: | (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one | | Formula: | C23 H25 N O2 | | SMILES: | COc1ccc2c(CC(=CC3CCN(CC3)Cc4ccccc4)C2=O)c1 | | InChi: | InChI=1S/C23H25NO2/c1-26-21-7-8-22-19(15-21)14-20(23(22)25)13-17-9-11-24(12-10-17)16-18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14,16H2,1H3/b20-13+ | | Definition date: | 2017-02-28 | | Last modified: | 2018-04-27 | | Release date: | 2018-05-02 | | Identifier: | (2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one |
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 | | OL4 | | Name: | N-biotin-C-Co4(mu3-O)4(Py)3(H2O)4-beta-alanine | | Formula: | C28 H36 Co4 N6 O12 S | | SMILES: | O.O.O.O.O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCC3O[Co]4O[Co]O[Co]O[Co](O3)O4.c5ccncc5.c6ccncc6.c7ccncc7 | | InChi: | InChI=1S/C13H21N3O4S.3C5H5N.4Co.4H2O.4O/c17-10(14-6-5-11(18)19)4-2-1-3-9-12-8(7-21-9)15-13(20)16-12 | | Definition date: | 2017-09-21 | | Last modified: | 2018-02-23 | | Release date: | 2018-02-28 |
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 | | 8UZ | | Name: | TC007 | | Formula: | C18 H37 N5 O10 | | SMILES: | NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH](N)[CH](O)[CH]1O | | InChi: | InChI=1S/C18H37N5O10/c19-2-6-12(27)13(28)9(23)17(30-6)32-15-5(21)1-4(20)10(25)16(15)33-18-14(29)8(22)11(26)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6-,7-,8+,9-,10+,11-,12-,13-,14-,15-,16-,17-,18+/m1/s1 | | Definition date: | 2017-03-09 | | Last modified: | 2017-12-08 | | Release date: | 2017-12-13 | | Identifier: | (2~{R},3~{S},4~{R},5~{R},6~{R})-2-(aminomethyl)-5-azanyl-6-[(1~{R},2~{R},3~{S},4~{R},6~{S})-4,6-bis(azanyl)-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]oxy-oxane-3,4-diol |
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 | | 8GU | | Name: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one | | Formula: | C22 H22 N4 O3 | | SMILES: | COc1ccc2C(=O)C(Oc2c1CN3CCNCC3)=Cc4c[nH]c5cccnc45 | | InChi: | InChI=1S/C22H22N4O3/c1-28-18-5-4-15-21(27)19(11-14-12-25-17-3-2-6-24-20(14)17)29-22(15)16(18)13-26-9-7-23-8-10-26/h2-6,11-12,23,25H,7-10,13H2,1H3/b19-11- | | Definition date: | 2017-07-06 | | Last modified: | 2017-12-08 | | Release date: | 2017-12-13 | | Identifier: | (2~{Z})-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1~{H}-pyrrolo[3,2-b]pyridin-3-ylmethylidene)-1-benzofuran-3-one |
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 | | TI8 | | Name: | 3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate | | Formula: | C22 H25 Cl N6 O5 | | SMILES: | Nc1ncnc2n([CH]3O[CH](CCCOC(=O)C=C)[CH](O)[CH]3O)c(NCc4ccc(Cl)cc4)nc12 | | InChi: | InChI=1S/C22H25ClN6O5/c1-2-15(30)33-9-3-4-14-17(31)18(32)21(34-14)29-20-16(19(24)26-11-27-20)28-22(29)25-10-12-5-7-13(23)8-6-12/h2,5-8,11,14,17-18,21,31-32H,1,3-4,9-10H2,(H,25,28)(H2,24,26,27)/t14-,17-,18-,21-/m1/s1 | | Definition date: | 2016-12-05 | | Last modified: | 2017-02-24 | | Release date: | 2017-03-01 | | Identifier: | 3-[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[(4-chlorophenyl)methylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]propyl prop-2-enoate |
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 | | 71F | | Name: | 2-methoxybenzoic acid | | Formula: | C8 H8 O3 | | SMILES: | COc1c(C(O)=O)cccc1 | | InChi: | InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10) | | Definition date: | 2016-08-10 | | Last modified: | 2017-02-10 | | Release date: | 2017-02-15 | | Identifier: | 2-methoxybenzoic acid |
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 | | 7A9 | | Name: | palonosetron | | Formula: | C19 H24 N2 O | | SMILES: | O=C1N(C[CH]2CCCc3cccc1c23)[CH]4CN5CCC4CC5 | | InChi: | InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17+/m0/s1 | | Definition date: | 2016-09-21 | | Last modified: | 2016-10-07 | | Release date: | 2016-10-12 | | Identifier: | (3~{a}~{R})-2-[(3~{S})-1-azabicyclo[2.2.2]octan-3-yl]-3~{a},4,5,6-tetrahydro-3~{H}-benzo[de]isoquinolin-1-one |
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 | | T51 | | Name: | N-[2-({2-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide | | Formula: | C34 H35 N5 O5 | | SMILES: | O=[N+](c1cc(ccc1)C(=O)Nc2c(cccc2)OCc3ccccc3CNC(=O)c4ccc(cc4)CN5CCN(CC5)C)[O-] | | InChi: | InChI=1S/C34H35N5O5/c1-37-17-19-38(20-18-37)23-25-13-15-26(16-14-25)33(40)35-22-28-7-2-3-8-29(28)24-44-32-12-5-4-11-31(32)36-34(41)27-9-6-10-30(21-27)39(42)43/h2-16,21H,17-20,22-24H2,1H3,(H,35,40)(H,36,41) | | Definition date: | 2015-09-30 | | Last modified: | 2016-09-16 | | Release date: | 2016-09-21 | | Identifier: | N-[2-({2-[({4-[(4-methylpiperazin-1-yl)methyl]benzoyl}amino)methyl]benzyl}oxy)phenyl]-3-nitrobenzamide |
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 | | G64 | | Name: | N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide | | Formula: | C37 H46 N4 O7 S | | SMILES: | c4(ccc(S(=O)(N(CC(O)C(NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc2nc(oc2C)C)Cc3ccccc3)CC(C)C)=O)cc4)OC | | InChi: | InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1 | | Definition date: | 2015-04-28 | | Last modified: | 2015-07-10 | | Release date: | 2015-07-15 | | Identifier: | N-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-N'-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-N,5-dimethylbenzene-1,3-dicarboxamide |
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 | | 1S8 | | Name: | N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide | | Formula: | C29 H24 N4 O3 | | SMILES: | O=C(c1ccccc1)Nc2ccc(cc2)Nc4nc(nc3c4cc(OC)c(O)c3)Cc5ccccc5 | | InChi: | InChI=1S/C29H24N4O3/c1-36-26-17-23-24(18-25(26)34)32-27(16-19-8-4-2-5-9-19)33-28(23)30-21-12-14-22(15-13-21)31-29(35)20-10-6-3-7-11-20/h2-15,17-18,34H,16H2,1H3,(H,31,35)(H,30,32,33) | | Definition date: | 2013-05-17 | | Last modified: | 2014-10-10 | | Release date: | 2014-10-15 | | Identifier: | N-{4-[(2-benzyl-7-hydroxy-6-methoxyquinazolin-4-yl)amino]phenyl}benzamide |
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 | | BZ5 | | Name: | (1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid | | Formula: | C16 H16 O6 S | | SMILES: | O=C(O)C1(O)CC(O)C(O)C(=O)C1Cc3cc2c(scc2)cc3 | | InChi: | InChI=1S/C16H16O6S/c17-11-7-16(22,15(20)21)10(13(18)14(11)19)6-8-1-2-12-9(5-8)3-4-23-12/h1-5,10-11,14,17,19,22H,6-7H2,(H,20,21)/t10-,11+,14-,16+/m0/s1 | | Definition date: | 2012-08-14 | | Last modified: | 2014-09-05 | | Release date: | 2012-12-14 | | Identifier: | (1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid |
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 | | 4RG | | Name: | 3-(phenoxymethyl)benzoic acid | | Formula: | C14 H12 O3 | | SMILES: | O=C(O)c1cccc(c1)COc2ccccc2 | | InChi: | InChI=1S/C14H12O3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16) | | Definition date: | 2011-07-27 | | Last modified: | 2012-08-03 | | Identifier: | 3-(phenoxymethyl)benzoic acid |
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 | | DGX | | Name: | DIGOXIN | | Formula: | C41 H64 O14 | | SMILES: | O=C1OCC(=C1)C2CCC8(O)C2(C)C(O)CC7C8CCC6CC(OC5OC(C(OC4OC(C(OC3OC(C)C(O)C(O)C3)C(O)C4)C)C(O)C5)C)CCC67C | | InChi: | InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-07-02 | | Identifier: | (3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide |
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 | | P26 | | Name: | 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-yl)-1,3-dioxolan-2-yl]benzoic acid | | Formula: | C23 H26 O4 | | SMILES: | O=C(O)c1ccc(cc1)C2(OCCO2)c3ccc4c(c3)C(C)(C)CC4(C)C | | InChi: | InChI=1S/C23H26O4/c1-21(2)14-22(3,4)19-13-17(9-10-18(19)21)23(26-11-12-27-23)16-7-5-15(6-8-16)20(24)25/h5-10,13H,11-12,14H2,1-4H3,(H,24,25) | | Definition date: | 2009-01-21 | | Last modified: | 2011-06-04 | | Identifier: | 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-yl)-1,3-dioxolan-2-yl]benzoic acid |
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 | | TN7 | | Name: | ethyl hydrogen ethylamidophosphate | | Formula: | C4 H12 N O3 P | | SMILES: | O=P(O)(OCC)NCC | | InChi: | InChI=1S/C4H12NO3P/c1-3-5-9(6,7)8-4-2/h3-4H2,1-2H3,(H2,5,6,7) | | Definition date: | 2009-05-12 | | Last modified: | 2011-06-04 | | Identifier: | ethyl hydrogen ethylamidophosphate |
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 | | MYS | | Name: | PENTADECANE | | Formula: | C15 H32 | | SMILES: | C(CCCCCC)CCCCCCCC | | InChi: | InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 | | Definition date: | 2000-06-22 | | Last modified: | 2011-06-04 | | Identifier: | pentadecane |
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