 | | 415 | | Name: | 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea | | Formula: | C18 H22 Cl N3 O2 | | SMILES: | Clc1cc(cc(OC)c1)CNCCCNC(=O)Nc2ccccc2 | | InChi: | InChI=1S/C18H22ClN3O2/c1-24-17-11-14(10-15(19)12-17)13-20-8-5-9-21-18(23)22-16-6-3-2-4-7-16/h2-4,6-7,10-12,20H,5,8-9,13H2,1H3,(H2,21,22,23) | | Definition date: | 2011-10-10 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | 1-{3-[(3-chloro-5-methoxybenzyl)amino]propyl}-3-phenylurea |
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 | | 387 | | Name: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea | | Formula: | C17 H19 Cl2 N3 O2 | | SMILES: | Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2cccc(O)c2 | | InChi: | InChI=1S/C17H19Cl2N3O2/c18-13-7-12(8-14(19)9-13)11-20-5-2-6-21-17(24)22-15-3-1-4-16(23)10-15/h1,3-4,7-10,20,23H,2,5-6,11H2,(H2,21,22,24) | | Definition date: | 2011-10-07 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(3-hydroxyphenyl)urea |
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 | | 392 | | Name: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea | | Formula: | C17 H19 Cl2 N3 O2 | | SMILES: | Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2O | | InChi: | InChI=1S/C17H19Cl2N3O2/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17(24)22-15-4-1-2-5-16(15)23/h1-2,4-5,8-10,20,23H,3,6-7,11H2,(H2,21,22,24) | | Definition date: | 2011-10-10 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-(2-hydroxyphenyl)urea |
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 | | 0UP | | Name: | 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol | | Formula: | C24 H32 F N3 O4 S | | SMILES: | Fc4cccc(N3C1(CCN(C(C)C1)Cc2ccc(O)c(OC(C)C)c2)CN(C)S3(=O)=O)c4 | | InChi: | InChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1 | | Definition date: | 2012-06-21 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol |
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 | | 0UQ | | Name: | (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide | | Formula: | C24 H32 F N3 O3 S | | SMILES: | Fc4cccc(N3C1(CCN(C(C)C1)Cc2cccc(OC(C)C)c2)CN(C)S3(=O)=O)c4 | | InChi: | InChI=1S/C24H32FN3O3S/c1-18(2)31-23-10-5-7-20(13-23)16-27-12-11-24(15-19(27)3)17-26(4)32(29,30)28(24)22-9-6-8-21(25)14-22/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3/t19-,24+/m0/s1 | | Definition date: | 2012-06-21 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide |
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 | | H89 | | Name: | 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid | | Formula: | C26 H20 N4 O3 | | SMILES: | O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c5ccc(OCc4ccccc4)cc5 | | InChi: | InChI=1S/C26H20N4O3/c31-26(32)22-14-24(20-6-8-21(9-7-20)33-17-19-4-2-1-3-5-19)29-25-23(22)15-28-30(25)16-18-10-12-27-13-11-18/h1-15H,16-17H2,(H,31,32) | | Definition date: | 2011-09-30 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | 6-[4-(benzyloxy)phenyl]-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
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 | | 596 | | Name: | (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one | | Formula: | C22 H22 N4 O3 | | SMILES: | O=C1c4ccc(OC)c(c4O/C1=Cc3nnc2ccccc23)CN5CCNCC5 | | InChi: | InChI=1S/C22H22N4O3/c1-28-19-7-6-15-21(27)20(12-18-14-4-2-3-5-17(14)24-25-18)29-22(15)16(19)13-26-10-8-23-9-11-26/h2-7,12,23H,8-11,13H2,1H3,(H,24,25)/b20-12- | | Definition date: | 2011-11-30 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | (2Z)-2-(1H-indazol-3-ylmethylidene)-6-methoxy-7-(piperazin-1-ylmethyl)-1-benzofuran-3(2H)-one |
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 | | LUO | | Name: | N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide | | Formula: | C22 H22 N6 O3 | | SMILES: | O=C(Nc1ccc(OC)cc1)C(NC2=Nc3c(C(=O)N2)cnn3c4ccccc4C)C | | InChi: | InChI=1S/C22H22N6O3/c1-13-6-4-5-7-18(13)28-19-17(12-23-28)21(30)27-22(26-19)24-14(2)20(29)25-15-8-10-16(31-3)11-9-15/h4-12,14H,1-3H3,(H,25,29)(H2,24,26,27,30)/t14-/m0/s1 | | Definition date: | 2012-09-12 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide |
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 | | 9PQ | | Name: | 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide | | Formula: | C24 H26 N2 O3 | | SMILES: | O=C(NCCN1CCOCC1)c4ccc(c3c2ccccc2ccc3CO)cc4 | | InChi: | InChI=1S/C24H26N2O3/c27-17-21-10-5-18-3-1-2-4-22(18)23(21)19-6-8-20(9-7-19)24(28)25-11-12-26-13-15-29-16-14-26/h1-10,27H,11-17H2,(H,25,28) | | Definition date: | 2012-03-29 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | 4-[2-(hydroxymethyl)naphthalen-1-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide |
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 | | UDG | | Name: | (2R,3R,4R,5S,6R)-2-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3R)-3-hydroxytetradecanoyl]amino}tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate | | Formula: | C43 H77 N3 O20 P2 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(=O)CC(O)CCCCCCCCCCC)C3NC(=O)CC(O)CCCCCCCCCCC)CO)O)O | | InChi: | InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 | | Definition date: | 2012-08-08 | | Last modified: | 2012-09-28 | | Release date: | 2012-09-28 | | Identifier: | (2R,3R,4R,5S,6R)-2-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(3R)-3-hydroxytetradecanoyl]amino}tetrahydro-2H-pyran-4-yl (3R)-3-hydroxytetradecanoate (non-preferred name) |
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 | | 484 | | Name: | 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol | | Formula: | C31 H40 O3 | | SMILES: | OCc1cc(ccc1CO)CCc3ccc(c(c2ccc(cc2CCC)C(O)(CC)CC)c3)C | | InChi: | InChI=1S/C31H40O3/c1-5-8-25-19-28(31(34,6-2)7-3)15-16-29(25)30-18-24(10-9-22(30)4)12-11-23-13-14-26(20-32)27(17-23)21-33/h9-10,13-19,32-34H,5-8,11-12,20-21H2,1-4H3 | | Definition date: | 2012-07-13 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol |
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 | | 0SA | | Name: | undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside | | Formula: | C23 H44 O10 S | | SMILES: | S(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO | | InChi: | InChI=1S/C23H44O10S/c1-2-3-4-5-6-7-8-9-10-11-34-23-20(30)18(28)21(15(13-25)32-23)33-22-19(29)17(27)16(26)14(12-24)31-22/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23+/m1/s1 | | Definition date: | 2012-05-18 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | undecyl 4-O-alpha-D-glucopyranosyl-1-thio-beta-D-glucopyranoside |
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 | | 0VK | | Name: | 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol | | Formula: | C30 H38 O4 | | SMILES: | O(c1cc(c(cc1)C)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO | | InChi: | InChI=1S/C30H38O4/c1-5-8-23-16-26(30(33,6-2)7-3)12-14-28(23)29-17-27(13-9-21(29)4)34-20-22-10-11-24(18-31)25(15-22)19-32/h9-17,31-33H,5-8,18-20H2,1-4H3 | | Definition date: | 2012-07-12 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol |
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 | | 0VO | | Name: | (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol | | Formula: | C26 H34 O4 | | SMILES: | O(c1cc(ccc1)/C(=CC=CC(O)(CC)CC)CC)Cc2ccc(c(c2)CO)CO | | InChi: | InChI=1S/C26H34O4/c1-4-21(10-8-14-26(29,5-2)6-3)22-9-7-11-25(16-22)30-19-20-12-13-23(17-27)24(15-20)18-28/h7-16,27-29H,4-6,17-19H2,1-3H3/b14-8?,21-10- | | Definition date: | 2012-07-13 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol |
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 | | 0VP | | Name: | 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol | | Formula: | C31 H40 O4 | | SMILES: | O(c1cc(c(cc1)CC)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO | | InChi: | InChI=1S/C31H40O4/c1-5-9-24-17-27(31(34,7-3)8-4)13-15-29(24)30-18-28(14-12-23(30)6-2)35-21-22-10-11-25(19-32)26(16-22)20-33/h10-18,32-34H,5-9,19-21H2,1-4H3 | | Definition date: | 2012-07-13 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol |
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 | | 0VQ | | Name: | (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol | | Formula: | C25 H26 F6 O3 | | SMILES: | FC(F)(F)C(O)(/C=C/C=C(/c1cccc(c1)CCc2cc(c(cc2)CO)CO)CC)C(F)(F)F | | InChi: | InChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+ | | Definition date: | 2012-07-13 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol |
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 | | 14F | | Name: | 2-amino-4,5-dimethoxybenzoic acid | | Formula: | C9 H11 N O4 | | SMILES: | O=C(O)c1c(cc(OC)c(OC)c1)N | | InChi: | InChI=1S/C9H11NO4/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,10H2,1-2H3,(H,11,12) | | Definition date: | 2011-03-28 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 2-amino-4,5-dimethoxybenzoic acid |
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 | | 17N | | Name: | 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid | | Formula: | C18 H12 O7 | | SMILES: | O=C(O)c3c1c(cc4c(c1c2OCOc2c3)cccc4OC)C(=O)O | | InChi: | InChI=1S/C18H12O7/c1-23-12-4-2-3-8-9(12)5-10(17(19)20)14-11(18(21)22)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)(H,21,22) | | Definition date: | 2011-03-22 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 8-methoxyphenanthro[3,4-d][1,3]dioxole-5,6-dicarboxylic acid |
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 | | 6CR | | Name: | 6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine | | Formula: | C10 H12 Cl N5 O4 | | SMILES: | Clc3nc(nc1c3ncn1C2OC(C(O)C2O)CO)N | | InChi: | InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 | | Definition date: | 2012-01-20 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine |
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 | | BG2 | | Name: | 8-bromoguanosine | | Formula: | C10 H12 Br N5 O5 | | SMILES: | O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3O)CO | | InChi: | InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1 | | Definition date: | 2012-01-20 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | 8-bromoguanosine |
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 | | TMY | | Name: | ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate | | Formula: | C21 H32 O6 | | SMILES: | O=C(OCC)Cc1c(OC)c(OC)c(OC)cc1C(=O)CCCCCCC | | InChi: | InChI=1S/C21H32O6/c1-6-8-9-10-11-12-17(22)15-13-18(24-3)21(26-5)20(25-4)16(15)14-19(23)27-7-2/h13H,6-12,14H2,1-5H3 | | Definition date: | 2011-12-28 | | Last modified: | 2012-09-21 | | Release date: | 2012-09-21 | | Identifier: | ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate |
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 | | 0YC | | Name: | 1-(pyridin-3-yl)methanamine | | Formula: | C6 H8 N2 | | SMILES: | n1cccc(c1)CN | | InChi: | InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2 | | Definition date: | 2012-09-12 | | Last modified: | 2012-09-17 | | Identifier: | 1-(pyridin-3-yl)methanamine |
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 | | YZ6 | | Name: | (E,2R,3R,4S,5R)-N-[(3R)-3-(furan-2-yl)-3-phenyl-propyl]-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide | | Formula: | C25 H35 N O6 | | SMILES: | O=C(NCCC(c1occc1)c2ccccc2)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C | | InChi: | InChI=1S/C25H35NO6/c1-25(2,3)14-12-19(27)21(28)22(29)23(31-4)24(30)26-15-13-18(20-11-8-16-32-20)17-9-6-5-7-10-17/h5-12,14,16,18-19,21-23,27-29H,13,15H2,1-4H3,(H,26,30)/b14-12+/t18-,19-,21+,22-,23-/m1/s1 | | Definition date: | 2012-06-17 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | (2R,3R,4S,5R,6E)-N-[(3R)-3-(furan-2-yl)-3-phenylpropyl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name) |
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 | | 0LO | | Name: | 5-phenylpyridine-3-carboxylic acid | | Formula: | C12 H9 N O2 | | SMILES: | O=C(O)c2cc(c1ccccc1)cnc2 | | InChi: | InChI=1S/C12H9NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15) | | Definition date: | 2012-02-20 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | 5-phenylpyridine-3-carboxylic acid |
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 | | 0LV | | Name: | (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol | | Formula: | C11 H14 O2 | | SMILES: | OCc2cccc1c2OC(C1)(C)C | | InChi: | InChI=1S/C11H14O2/c1-11(2)6-8-4-3-5-9(7-12)10(8)13-11/h3-5,12H,6-7H2,1-2H3 | | Definition date: | 2012-02-21 | | Last modified: | 2012-09-14 | | Release date: | 2012-09-14 | | Identifier: | (2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol |
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