 | | 6PB | | Name: | 6-(3-bromophenyl)-7H-purin-2-amine | | Formula: | C11 H8 Br N5 | | SMILES: | Brc3cccc(c1nc(nc2ncnc12)N)c3 | | InChi: | InChI=1S/C11H8BrN5/c12-7-3-1-2-6(4-7)8-9-10(15-5-14-9)17-11(13)16-8/h1-5H,(H3,13,14,15,16,17) | | Definition date: | 2011-03-07 | | Last modified: | 2011-08-19 | | Identifier: | 6-(3-bromophenyl)-7H-purin-2-amine |
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 | | 03D | | Name: | (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide | | Formula: | C30 H49 N O5 | | SMILES: | O=C(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2)CC(O)C(O)Cc3ccccc3 | | InChi: | InChI=1S/C30H49NO5/c1-20(2)15-28(34)29(35)25(17-21-9-5-3-6-10-21)31-30(36)24(16-23-13-14-23)19-27(33)26(32)18-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-29,32-35H,3,5-6,9-10,13-19H2,1-2H3,(H,31,36)/t24-,25+,26+,27+,28+,29-/m1/s1 | | Definition date: | 2011-08-12 | | Last modified: | 2011-08-19 | | Identifier: | (2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide |
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 | | KRC | | Name: | (9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide | | Formula: | C30 H27 N O7 | | SMILES: | O=C(NCc2c1ccccc1ccc2CC)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C | | InChi: | InChI=1S/C30H27NO7/c1-5-16-10-11-17-8-6-7-9-18(17)19(16)14-31-29(36)25-22(37-4)12-21(34)26-27(25)38-23-13-20(33)24(15(2)32)28(35)30(23,26)3/h6-13,33-34H,5,14H2,1-4H3,(H,31,36)/t30-/m1/s1 | | Definition date: | 2011-07-13 | | Last modified: | 2011-08-19 | | Identifier: | (9aS)-8-acetyl-N-[(2-ethylnaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide |
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 | | MW5 | | Name: | 6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one | | Formula: | C12 H9 Cl N4 O | | SMILES: | ClC=2N=C1NC=NN1C(=O)C=2Cc3ccccc3 | | InChi: | InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16) | | Definition date: | 2011-03-11 | | Last modified: | 2011-08-19 | | Identifier: | 6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one |
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 | | DOY | | Name: | [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid | | Formula: | C17 H15 N O3 S | | SMILES: | O=C(O)CN2c3c(SC(c1ccccc1)CC2=O)cccc3 | | InChi: | InChI=1S/C17H15NO3S/c19-16-10-15(12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)18(16)11-17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1 | | Definition date: | 2010-10-09 | | Last modified: | 2011-08-19 | | Identifier: | [(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid |
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 | | 30A | | Name: | 6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-CARBOXYLIC ACID | | Formula: | C14 H10 Cl N3 O3 | | SMILES: | O=C(O)c3cnn1c3nc(Cl)c(c1O)Cc2ccccc2 | | InChi: | InChI=1S/C14H10ClN3O3/c15-11-9(6-8-4-2-1-3-5-8)13(19)18-12(17-11)10(7-16-18)14(20)21/h1-5,7,19H,6H2,(H,20,21) | | Definition date: | 2011-03-16 | | Last modified: | 2011-08-19 | | Identifier: | 6-benzyl-5-chloro-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid |
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 | | 3M2 | | Name: | (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one | | Formula: | C11 H9 Br2 N3 O2 | | SMILES: | O=C2N=C(N)N(C/2=C/c1cc(Br)c(O)c(Br)c1)C | | InChi: | InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4- | | Definition date: | 2011-03-07 | | Last modified: | 2011-08-19 | | Identifier: | (5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one |
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 | | 3M3 | | Name: | 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole | | Formula: | C14 H17 F N2 O | | SMILES: | Fc2ccccc2OCCCc1c(nnc1C)C | | InChi: | InChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17) | | Definition date: | 2011-03-07 | | Last modified: | 2011-08-19 | | Identifier: | 4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole |
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 | | 3M4 | | Name: | 4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine | | Formula: | C15 H13 N3 O2 | | SMILES: | n3ccc(c1nc(on1)c2ccccc2OCC)cc3 | | InChi: | InChI=1S/C15H13N3O2/c1-2-19-13-6-4-3-5-12(13)15-17-14(18-20-15)11-7-9-16-10-8-11/h3-10H,2H2,1H3 | | Definition date: | 2011-03-07 | | Last modified: | 2011-08-19 | | Identifier: | 4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine |
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 | | 3RM | | Name: | 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine | | Formula: | C14 H19 Br N6 O | | SMILES: | Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3 | | InChi: | InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19) | | Definition date: | 2011-07-19 | | Last modified: | 2011-08-19 | | Identifier: | 5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine |
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 | | LOS | | Name: | LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) | | Formula: | C23 H19 N6 Os | | SMILES: | n1ccn(c1)[Os+2]73(n4c(c2ccccn23)cccc4)n5ccccc5c6ccccn67 | | InChi: | InChI=1S/2C10H8N2.C3H3N2.Os/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10 | | Definition date: | 2001-10-03 | | Last modified: | 2011-08-15 | | Identifier: | bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1H-imidazol-1-yl)osmium(2+) |
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 | | DOS | | Name: | DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II) | | Formula: | C23 H19 N6 Os | | SMILES: | n1ccn(c1)[Os+2]73(n4c(c2ccccn23)cccc4)n5ccccc5c6ccccn67 | | InChi: | InChI=1S/2C10H8N2.C3H3N2.Os/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10 | | Definition date: | 2001-10-03 | | Last modified: | 2011-08-15 | | Identifier: | bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1H-imidazol-1-yl)osmium(2+) |
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 | | P2B | | Name: | 3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol | | Formula: | C19 H19 N5 O2 | | SMILES: | n2c(Nc1cccnc1)cc(nc2N3CCOCC3)c4cccc(O)c4 | | InChi: | InChI=1S/C19H19N5O2/c25-16-5-1-3-14(11-16)17-12-18(21-15-4-2-6-20-13-15)23-19(22-17)24-7-9-26-10-8-24/h1-6,11-13,25H,7-10H2,(H,21,22,23) | | Definition date: | 2010-10-05 | | Last modified: | 2011-08-12 | | Identifier: | 3-[2-(morpholin-4-yl)-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol |
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 | | YKN | | Name: | 2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE | | Formula: | C13 H9 F2 N3 O S | | SMILES: | FC(F)(Sc1nc(ccn1)C)c2nc3ccccc3o2 | | InChi: | InChI=1S/C13H9F2N3OS/c1-8-6-7-16-12(17-8)20-13(14,15)11-18-9-4-2-3-5-10(9)19-11/h2-7H,1H3 | | Definition date: | 2011-05-31 | | Last modified: | 2011-08-12 | | Identifier: | 2-{difluoro[(4-methylpyrimidin-2-yl)sulfanyl]methyl}-1,3-benzoxazole |
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 | | VH1 | | Name: | 2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE | | Formula: | C19 H13 N2 O5 S | | SMILES: | Nc1ccc(CN2C(=O)c3cccc4cc(cc(C2=O)c34)[S](O)(=O)=O)cc1 | | InChi: | InChI=1S/C19H14N2O5S/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23/h1-9H,10,20H2,(H,24,25,26)/p-1 | | Definition date: | 2010-11-25 | | Last modified: | 2011-08-12 |
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 | | BR2 | | Name: | 2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide | | Formula: | C20 H15 F2 N5 O4 S | | SMILES: | O=S(=O)(c1ccccc1)Nc2ccc(F)c(c2F)C(=O)NC3C=C4C(OC)=NN=C4N=C3 | | InChi: | InChI=1S/C20H15F2N5O4S/c1-31-20-13-9-11(10-23-18(13)25-26-20)24-19(28)16-14(21)7-8-15(17(16)22)27-32(29,30)12-5-3-2-4-6-12/h2-11,27H,1H3,(H,24,28)/t11-/m0/s1 | | Definition date: | 2011-06-29 | | Last modified: | 2011-08-12 | | Identifier: | 2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide |
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 | | XVE | | Name: | PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE | | Formula: | C18 H18 Cl N O3 | | SMILES: | ClCC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2 | | InChi: | InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1 | | Definition date: | 2010-11-18 | | Last modified: | 2011-08-12 | | Identifier: | phenylmethyl N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]carbamate |
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 | | 589 | | Name: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one | | Formula: | C28 H31 N5 O2 | | SMILES: | O=C5N(N=C(c2ccnc(NC1CCCCC1)c2)N5c4cc3ccccc3cc4)C6CCOCC6 | | InChi: | InChI=1S/C28H31N5O2/c34-28-32(25-11-10-20-6-4-5-7-21(20)18-25)27(31-33(28)24-13-16-35-17-14-24)22-12-15-29-26(19-22)30-23-8-2-1-3-9-23/h4-7,10-12,15,18-19,23-24H,1-3,8-9,13-14,16-17H2,(H,29,30) | | Definition date: | 2010-09-27 | | Last modified: | 2011-08-12 | | Identifier: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-(naphthalen-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
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 | | G89 | | Name: | (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate | | Formula: | C29 H40 N2 O8 S | | SMILES: | O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2O)C3)Cc4ccccc4 | | InChi: | InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-26(32)25(13-20-7-5-4-6-8-20)30-29(34)39-22-14-24-27(33)18-38-28(24)15-22/h4-12,19,22,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t22-,24-,25+,26-,27+,28-/m1/s1 | | Definition date: | 2011-07-28 | | Last modified: | 2011-08-12 | | Identifier: | (3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate |
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 | | CB7 | | Name: | (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE | | Formula: | C25 H22 O6 S2 | | SMILES: | O[CH]1C[C](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5sccc5c4 | | InChi: | InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/t19-,22+,25-/m1/s1 | | Definition date: | 2011-01-28 | | Last modified: | 2011-08-12 | | Identifier: | (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid |
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 | | CB8 | | Name: | (1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE | | Formula: | C21 H20 O6 S2 | | SMILES: | O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[CH]1O)Cc4sccc4 | | InChi: | InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/t16-,18+,21-/m1/s1 | | Definition date: | 2011-01-28 | | Last modified: | 2011-08-12 | | Identifier: | (1R,4S,5R)-3-(1-benzothiophen-2-ylmethoxy)-1,4,5-trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid |
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 | | FMV | | Name: | (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(1-hydroxy-1-methylethyl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol | | Formula: | C28 H40 O4 | | SMILES: | OC(c1oc(cc1)C(C3CCC4C(=CC=C2/C(=C)C(O)CC(O)C2)CCCC34C)C)(C)C | | InChi: | InChI=1S/C28H40O4/c1-17-20(15-21(29)16-24(17)30)9-8-19-7-6-14-28(5)22(10-11-23(19)28)18(2)25-12-13-26(32-25)27(3,4)31/h8-9,12-13,18,21-24,29-31H,1,6-7,10-11,14-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,28+/m0/s1 | | Definition date: | 2010-08-24 | | Last modified: | 2011-08-12 | | Identifier: | (1S,3R,5Z,7E,14beta,17alpha,20S)-20-[5-(2-hydroxypropan-2-yl)furan-2-yl]-9,10-secopregna-5,7,10-triene-1,3-diol |
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 | | MV1 | | Name: | (2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxopropyl]butanamide | | Formula: | C18 H36 N2 O4 | | SMILES: | O=C(NCCC(=O)NCCCCCCCCC)C(O)C(C)(C)CO | | InChi: | InChI=1S/C18H36N2O4/c1-4-5-6-7-8-9-10-12-19-15(22)11-13-20-17(24)16(23)18(2,3)14-21/h16,21,23H,4-14H2,1-3H3,(H,19,22)(H,20,24)/t16-/m1/s1 | | Definition date: | 2011-03-15 | | Last modified: | 2011-08-12 | | Identifier: | (2S)-2,4-dihydroxy-3,3-dimethyl-N-[3-(nonylamino)-3-oxopropyl]butanamide |
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 | | 2IA | | Name: | 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate) | | Formula: | C10 H13 I N5 O6 P | | SMILES: | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(I)C3O | | InChi: | InChI=1S/C10H13IN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4?,5-,7-,10-/m1/s1 | | Definition date: | 2011-06-10 | | Last modified: | 2011-08-12 | | Identifier: | 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate) |
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 | | NJQ | | Name: | 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid | | Formula: | C27 H28 N2 O3 | | SMILES: | O=C(O)c1ccc(c(c1)Cc2ccccc2)NC(=O)c3nc(ccc3)CC4CCCCC4 | | InChi: | InChI=1S/C27H28N2O3/c30-26(25-13-7-12-23(28-25)17-20-10-5-2-6-11-20)29-24-15-14-21(27(31)32)18-22(24)16-19-8-3-1-4-9-19/h1,3-4,7-9,12-15,18,20H,2,5-6,10-11,16-17H2,(H,29,30)(H,31,32) | | Definition date: | 2010-06-22 | | Last modified: | 2011-08-12 | | Identifier: | 3-benzyl-4-({[6-(cyclohexylmethyl)pyridin-2-yl]carbonyl}amino)benzoic acid |
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