 | | N13 | | Name: | 2-{3-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide | | Formula: | C25 H18 F N7 O | | SMILES: | Fc1cccc(c1)NC(=O)Cc2cc(nn2)c6cc5nnc(c4nc3ccccc3n4)c5cc6 | | InChi: | InChI=1S/C25H18FN7O/c26-15-4-3-5-16(11-15)27-23(34)13-17-12-21(31-30-17)14-8-9-18-22(10-14)32-33-24(18)25-28-19-6-1-2-7-20(19)29-25/h1-12H,13H2,(H,27,34)(H,28,29)(H,30,31)(H,32,33) | | Definition date: | 2012-11-20 | | Last modified: | 2014-01-31 | | Release date: | 2014-02-05 | | Identifier: | 2-{3-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-5-yl}-N-(3-fluorophenyl)acetamide |
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 | | N15 | | Name: | 2-{4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-1-yl}-N-(3-methylbutyl)acetamide | | Formula: | C24 H25 N7 O | | SMILES: | O=C(NCCC(C)C)Cn5ncc(c1ccc2c(c1)nnc2c4nc3ccccc3n4)c5 | | InChi: | InChI=1S/C24H25N7O/c1-15(2)9-10-25-22(32)14-31-13-17(12-26-31)16-7-8-18-21(11-16)29-30-23(18)24-27-19-5-3-4-6-20(19)28-24/h3-8,11-13,15H,9-10,14H2,1-2H3,(H,25,32)(H,27,28)(H,29,30) | | Definition date: | 2012-12-14 | | Last modified: | 2014-01-31 | | Release date: | 2014-02-05 | | Identifier: | 2-{4-[3-(1H-benzimidazol-2-yl)-1H-indazol-6-yl]-1H-pyrazol-1-yl}-N-(3-methylbutyl)acetamide |
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 | | 6K6 | | Name: | N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate) | | Formula: | C15 H18 N5 O8 P | | SMILES: | O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NCc3occc3)C(O)C4O | | InChi: | InChI=1S/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1 | | Definition date: | 2013-06-10 | | Last modified: | 2014-01-31 | | Release date: | 2014-02-05 | | Identifier: | N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate) |
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 | | RO9 | | Name: | 1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine | | Formula: | C20 H18 N4 O | | SMILES: | n2c(c1cccc(OC)c1)c4c(cc2Nc3nnc(c3)C)cccc4 | | InChi: | InChI=1S/C20H18N4O/c1-13-10-19(24-23-13)21-18-12-14-6-3-4-9-17(14)20(22-18)15-7-5-8-16(11-15)25-2/h3-12H,1-2H3,(H2,21,22,23,24) | | Definition date: | 2013-06-09 | | Last modified: | 2014-01-31 | | Release date: | 2014-02-05 | | Identifier: | 1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine |
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 | | CL0 | | Name: | CHLOROPHYLL A ISOMER | | Formula: | C55 H72 Mg N4 O5 | | SMILES: | CCC1=C(C)C2=Cc3n4c(C=C5[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C6=[N+]5[Mg]47[N]8C(=CC1=[N+]27)C(=C9C(=O)[CH](C(=O)OC)C6=C89)C)c(C)c3C=C | | InChi: | InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42 | | Definition date: | 2013-12-13 | | Last modified: | 2014-01-31 | | Release date: | 2014-02-05 |
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 | | D3C | | Name: | N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide | | Formula: | C19 H20 F6 N4 O | | SMILES: | Fc1cc(c(F)cc1F)CC(N)CCNC(=O)N3Cc2ccc(n2CC3)C(F)(F)F | | InChi: | InChI=1S/C19H20F6N4O/c20-14-9-16(22)15(21)8-11(14)7-12(26)3-4-27-18(30)28-5-6-29-13(10-28)1-2-17(29)19(23,24)25/h1-2,8-9,12H,3-7,10,26H2,(H,27,30)/t12-/m0/s1 | | Definition date: | 2013-02-08 | | Last modified: | 2014-01-31 | | Release date: | 2014-02-05 | | Identifier: | N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide |
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 | | A1P | | Name: | 9-{2-DEOXY-5-O-[HYDROXY(OXIDO)PHOSPHINO]-BETA-L-ERYTHRO-PENTOFURANOSYL}-9H-PURIN-2-AMINE | | Formula: | C10 H14 N5 O5 P | | SMILES: | O=P(O)OCC3OC(n2cnc1cnc(nc12)N)CC3O | | InChi: | InChI=1S/C10H14N5O5P/c11-10-12-2-5-9(14-10)15(4-13-5)8-1-6(16)7(20-8)3-19-21(17)18/h2,4,6-8,16,21H,1,3H2,(H,17,18)(H2,11,12,14)/t6-,7+,8+/m0/s1 | | Definition date: | 2005-11-25 | | Last modified: | 2014-01-27 | | Identifier: | 9-{2-deoxy-5-O-[(S)-hydroxy(oxido)phosphanyl]-beta-D-erythro-pentofuranosyl}-9H-purin-2-amine |
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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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 | | WHA | | Name: | 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide | | Formula: | C19 H18 Cl N5 O2 S | | SMILES: | O=C(N)CCCSc1nc(nc(n1)c3c2cccc4c2c(cc3Cl)COC4)N | | InChi: | InChI=1S/C19H18ClN5O2S/c20-13-7-11-9-27-8-10-3-1-4-12(15(10)11)16(13)17-23-18(22)25-19(24-17)28-6-2-5-14(21)26/h1,3-4,7H,2,5-6,8-9H2,(H2,21,26)(H2,22,23,24,25) | | Definition date: | 2013-08-28 | | Last modified: | 2014-01-24 | | Release date: | 2014-01-29 | | Identifier: | 4-{[4-amino-6-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-1,3,5-triazin-2-yl]sulfanyl}butanamide |
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 | | LSJ | | Name: | N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide | | Formula: | C25 H25 N O4 S | | SMILES: | O=S(=O)(Nc1cccc(c1)/C(=C2/c4c(OCc3c2c(OC)ccc3)cccc4)CC)C | | InChi: | InChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20- | | Definition date: | 2013-08-14 | | Last modified: | 2014-01-24 | | Release date: | 2014-01-29 | | Identifier: | N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide |
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 | | 2O3 | | Name: | (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide | | Formula: | C22 H26 N4 O2 | | SMILES: | O=C2Nc1cccc(c1NC2C)C(=O)NCCCN4c3ccccc3CCC4 | | InChi: | InChI=1S/C22H26N4O2/c1-15-21(27)25-18-10-4-9-17(20(18)24-15)22(28)23-12-6-14-26-13-5-8-16-7-2-3-11-19(16)26/h2-4,7,9-11,15,24H,5-6,8,12-14H2,1H3,(H,23,28)(H,25,27)/t15-/m1/s1 | | Definition date: | 2013-12-12 | | Last modified: | 2014-01-24 | | Release date: | 2014-01-29 | | Identifier: | (3R)-N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide |
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 | | 2O4 | | Name: | (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide | | Formula: | C23 H28 N4 O3 | | SMILES: | O=C2Nc1cccc(c1NC2C)C(=O)NCCCN4c3cc(OC)ccc3CCC4 | | InChi: | InChI=1S/C23H28N4O3/c1-15-22(28)26-19-8-3-7-18(21(19)25-15)23(29)24-11-5-13-27-12-4-6-16-9-10-17(30-2)14-20(16)27/h3,7-10,14-15,25H,4-6,11-13H2,1-2H3,(H,24,29)(H,26,28)/t15-/m1/s1 | | Definition date: | 2013-12-12 | | Last modified: | 2014-01-24 | | Release date: | 2014-01-29 | | Identifier: | (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide |
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 | | 2JM | | Name: | 2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol | | Formula: | C10 H5 Br4 N O | | SMILES: | Brc2c(c1cccc(Br)c1O)nc(Br)c2Br | | InChi: | InChI=1S/C10H5Br4NO/c11-5-3-1-2-4(9(5)16)8-6(12)7(13)10(14)15-8/h1-3,15-16H | | Definition date: | 2013-11-01 | | Last modified: | 2014-01-24 | | Release date: | 2014-01-29 | | Identifier: | 2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol |
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 | | 1HU | | Name: | 2-(1H-indol-3-yl)-N-methylethanamine | | Formula: | C11 H14 N2 | | SMILES: | c1cccc2c1c(cn2)CCNC | | InChi: | InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 | | Definition date: | 2013-02-07 | | Last modified: | 2014-01-24 | | Release date: | 2014-01-29 | | Identifier: | 2-(1H-indol-3-yl)-N-methylethanamine |
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 | | 1HV | | Name: | 4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide | | Formula: | C25 H25 N5 O2 | | SMILES: | O=C(NCCCN)c4ccc(c2nn(c1ccccc12)c3ccc(C(=O)NC)cc3)cc4 | | InChi: | InChI=1S/C25H25N5O2/c1-27-24(31)18-11-13-20(14-12-18)30-22-6-3-2-5-21(22)23(29-30)17-7-9-19(10-8-17)25(32)28-16-4-15-26/h2-3,5-14H,4,15-16,26H2,1H3,(H,27,31)(H,28,32) | | Definition date: | 2013-02-08 | | Last modified: | 2014-01-24 | | Release date: | 2014-01-29 | | Identifier: | 4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide |
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 | | 1DD | | Name: | 1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole | | Formula: | C14 H11 F N2 O2 S | | SMILES: | Fc1ccc(cc1)S(=O)(=O)n2c3ccccc3nc2C | | InChi: | InChI=1S/C14H11FN2O2S/c1-10-16-13-4-2-3-5-14(13)17(10)20(18,19)12-8-6-11(15)7-9-12/h2-9H,1H3 | | Definition date: | 2013-06-20 | | Last modified: | 2014-01-24 | | Release date: | 2014-01-29 | | Identifier: | 1-[(4-fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole |
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 | | 1ES | | Name: | 2-(1-methyl-1H-indol-3-yl)ethanamine | | Formula: | C11 H14 N2 | | SMILES: | c1cccc2c1c(cn2C)CCN | | InChi: | InChI=1S/C11H14N2/c1-13-8-9(6-7-12)10-4-2-3-5-11(10)13/h2-5,8H,6-7,12H2,1H3 | | Definition date: | 2013-01-08 | | Last modified: | 2014-01-24 | | Release date: | 2014-01-29 | | Identifier: | 2-(1-methyl-1H-indol-3-yl)ethanamine |
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 | | X2X | | Name: | (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid | | Formula: | C5 H8 O4 | | SMILES: | O=C(O)C(O)(C(=O)C)C | | InChi: | InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1 | | Definition date: | 2014-01-06 | | Last modified: | 2014-01-17 | | Release date: | 2014-01-22 | | Identifier: | (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid |
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 | | TEY | | Name: | (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-2-yl)ethyl]cyclohexane-1,3-diol | | Formula: | C30 H48 N4 O3 | | SMILES: | n1cnnn1CCC4C(O)CC(=CC=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23)C(=C)C4O | | InChi: | InChI=1S/C30H48N4O3/c1-20(8-6-15-29(3,4)37)25-12-13-26-22(9-7-16-30(25,26)5)10-11-23-18-27(35)24(28(36)21(23)2)14-17-34-32-19-31-33-34/h10-11,19-20,24-28,35-37H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t20-,24+,25-,26+,27-,28-,30-/m1/s1 | | Definition date: | 2013-01-24 | | Last modified: | 2014-01-17 | | Release date: | 2014-01-22 | | Identifier: | (1S,2S,3R,5Z,7E,14beta,17alpha)-2-[2-(2H-tetrazol-2-yl)ethyl]-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
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 | | K1T | | Name: | 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid | | Formula: | C19 H28 N2 O5 | | SMILES: | O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)CCCN | | InChi: | InChI=1S/C19H28N2O5/c1-12(2)8-13(10-21-16(22)4-3-7-20)9-14-5-6-15-18(26-11-25-15)17(14)19(23)24/h5-6,12-13H,3-4,7-11,20H2,1-2H3,(H,21,22)(H,23,24)/t13-/m0/s1 | | Definition date: | 2013-12-24 | | Last modified: | 2014-01-17 | | Release date: | 2014-01-22 | | Identifier: | 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid |
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 | | TFY | | Name: | (1R,2S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-2-[2-(1,2,3,4-tetrazol-1-yl)ethyl]cyclohexane-1,3-diol | | Formula: | C30 H48 N4 O3 | | SMILES: | n1nnn(c1)CCC4C(O)CC(=CC=C2/CCCC3(C)C(C(C)CCCC(O)(C)C)CCC23)C(=C)C4O | | InChi: | InChI=1S/C30H48N4O3/c1-20(8-6-15-29(3,4)37)25-12-13-26-22(9-7-16-30(25,26)5)10-11-23-18-27(35)24(28(36)21(23)2)14-17-34-19-31-32-33-34/h10-11,19-20,24-28,35-37H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t20-,24+,25-,26+,27-,28-,30-/m1/s1 | | Definition date: | 2013-01-24 | | Last modified: | 2014-01-17 | | Release date: | 2014-01-22 | | Identifier: | (1S,2S,3R,5Z,7E,14beta,17alpha)-2-[2-(1H-tetrazol-1-yl)ethyl]-9,10-secocholesta-5,7,10-triene-1,3,25-triol |
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 | | LM5 | | Name: | (3S,4R,5S)-N-benzyl-3,4-dihydroxy-5-methyl-D-prolinamide | | Formula: | C13 H18 N2 O3 | | SMILES: | O=C(NCc1ccccc1)C2NC(C)C(O)C2O | | InChi: | InChI=1S/C13H18N2O3/c1-8-11(16)12(17)10(15-8)13(18)14-7-9-5-3-2-4-6-9/h2-6,8,10-12,15-17H,7H2,1H3,(H,14,18)/t8-,10+,11+,12-/m0/s1 | | Definition date: | 2013-03-22 | | Last modified: | 2014-01-17 | | Release date: | 2014-01-22 | | Identifier: | (3S,4R,5S)-N-benzyl-3,4-dihydroxy-5-methyl-D-prolinamide |
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 | | 1NM | | Name: | 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine | | Formula: | C17 H18 F N5 O2 S2 | | SMILES: | FCCOc1c(OC)ccc(c1)c2nc(cs2)CSc3nc(N)cc(n3)N | | InChi: | InChI=1S/C17H18FN5O2S2/c1-24-12-3-2-10(6-13(12)25-5-4-18)16-21-11(8-26-16)9-27-17-22-14(19)7-15(20)23-17/h2-3,6-8H,4-5,9H2,1H3,(H4,19,20,22,23) | | Definition date: | 2013-04-05 | | Last modified: | 2014-01-17 | | Release date: | 2014-01-22 | | Identifier: | 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine |
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 | | 1NN | | Name: | 2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine | | Formula: | C19 H22 F N5 O2 S2 | | SMILES: | FCCOc1c(OC)ccc(c1)c2nc(c(s2)CC)CSc3nc(N)cc(n3)N | | InChi: | InChI=1S/C19H22FN5O2S2/c1-3-15-12(10-28-19-24-16(21)9-17(22)25-19)23-18(29-15)11-4-5-13(26-2)14(8-11)27-7-6-20/h4-5,8-9H,3,6-7,10H2,1-2H3,(H4,21,22,24,25) | | Definition date: | 2013-04-05 | | Last modified: | 2014-01-17 | | Release date: | 2014-01-22 | | Identifier: | 2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine |
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 | | MFW | | Name: | cyclopentanone | | Formula: | C5 H8 O | | SMILES: | O=C1CCCC1 | | InChi: | InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 | | Definition date: | 2013-02-13 | | Last modified: | 2014-01-17 | | Release date: | 2014-01-22 | | Identifier: | cyclopentanone |
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