 | | DK3 | | Name: | methyl (3S)-3-hydroxydodecanoate | | Formula: | C13 H26 O3 | | SMILES: | O=C(OC)CC(O)CCCCCCCCC | | InChi: | InChI=1S/C13H26O3/c1-3-4-5-6-7-8-9-10-12(14)11-13(15)16-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1 | | Definition date: | 2008-11-05 | | Last modified: | 2012-04-27 | | Identifier: | methyl (3S)-3-hydroxydodecanoate |
|
 | | 477 | | Name: | 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol | | Formula: | C19 H19 F2 N3 O S | | SMILES: | FC(F)c3sc4c(c2cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3 | | InChi: | InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24) | | Definition date: | 2012-01-05 | | Last modified: | 2012-04-27 | | Identifier: | 3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol |
|
 | | AW0 | | Name: | 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine | | Formula: | C24 H34 N8 O4 | | SMILES: | O=C(Nc1ccc(cc1)C)NCCCN(C(C)C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O | | InChi: | InChI=1S/C24H34N8O4/c1-14(2)31(10-4-9-26-24(35)30-16-7-5-15(3)6-8-16)11-17-19(33)20(34)23(36-17)32-13-29-18-21(25)27-12-28-22(18)32/h5-8,12-14,17,19-20,23,33-34H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,35)/t17-,19-,20-,23-/m1/s1 | | Definition date: | 2012-04-20 | | Last modified: | 2012-04-27 | | Identifier: | 5'-deoxy-5'-[(3-{[(4-methylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]adenosine |
|
 | | AW1 | | Name: | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine | | Formula: | C27 H40 N8 O4 | | SMILES: | O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)CC4OC(n3cnc2c(ncnc23)N)C(O)C4O | | InChi: | InChI=1S/C27H40N8O4/c1-16(2)34(12-6-11-29-26(38)33-18-9-7-17(8-10-18)27(3,4)5)13-19-21(36)22(37)25(39-19)35-15-32-20-23(28)30-14-31-24(20)35/h7-10,14-16,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,30,31)(H2,29,33,38)/t19-,21-,22-,25-/m1/s1 | | Definition date: | 2012-04-20 | | Last modified: | 2012-04-27 | | Identifier: | 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine |
|
 | | Q23 | | Name: | (3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate | | Formula: | C10 H10 O5 S2 | | SMILES: | O=S2(=O)C=CC(OS(=O)(=O)c1ccccc1)C2 | | InChi: | InChI=1S/C10H10O5S2/c11-16(12)7-6-9(8-16)15-17(13,14)10-4-2-1-3-5-10/h1-7,9H,8H2/t9-/m1/s1 | | Definition date: | 2011-04-07 | | Last modified: | 2012-04-20 | | Identifier: | (3R)-1,1-dioxido-2,3-dihydrothiophen-3-yl benzenesulfonate |
|
 | | TQ2 | | Name: | (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid | | Formula: | C24 H27 N O3 | | SMILES: | O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc(c(c3)C)C | | InChi: | InChI=1S/C24H27NO3/c1-14-11-12-17(13-15(14)2)21-18-9-7-8-10-19(18)25-16(3)20(21)22(23(26)27)28-24(4,5)6/h7-13,22H,1-6H3,(H,26,27)/t22-/m0/s1 | | Definition date: | 2012-03-08 | | Last modified: | 2012-04-20 | | Identifier: | (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid |
|
 | | TQX | | Name: | (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid | | Formula: | C26 H28 F N O4 | | SMILES: | O=C(O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3cc(F)c2OCCCc2c3C)C | | InChi: | InChI=1S/C26H28FNO4/c1-14-16-10-8-12-31-23(16)19(27)13-18(14)22-17-9-6-7-11-20(17)28-15(2)21(22)24(25(29)30)32-26(3,4)5/h6-7,9,11,13,24H,8,10,12H2,1-5H3,(H,29,30)/t24-/m0/s1 | | Definition date: | 2012-03-09 | | Last modified: | 2012-04-20 | | Identifier: | (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid |
|
 | | QPT | | Name: | carboplatin | | Formula: | C6 H12 N2 O4 Pt | | SMILES: | N|[Pt]1(|N)OC(=O)C2(CCC2)C(=O)O1 | | InChi: | InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6 | | Definition date: | 2011-09-28 | | Last modified: | 2012-04-20 | | Identifier: | [7-azaniumyl-5,9-bis(oxidanylidene)-6,8-dioxa-7$l^{4}-platinaspiro[3.5]nonan-7-yl]azanium |
|
 | | HRD | | Name: | 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C11 H12 N6 O | | SMILES: | O=C2c3cc1nc(nc1cc3N=C(NC)N2)NC | | InChi: | InChI=1S/C11H12N6O/c1-12-10-15-7-3-5-6(4-8(7)16-10)14-11(13-2)17-9(5)18/h3-4H,1-2H3,(H2,12,15,16)(H2,13,14,17,18) | | Definition date: | 2011-05-04 | | Last modified: | 2012-04-20 | | Identifier: | 2,6-bis(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
|
 | | RWY | | Name: | 2-(4-phenoxyphenoxy)ethyl thiocyanate | | Formula: | C15 H13 N O2 S | | SMILES: | N#CSCCOc2ccc(Oc1ccccc1)cc2 | | InChi: | InChI=1S/C15H13NO2S/c16-12-19-11-10-17-13-6-8-15(9-7-13)18-14-4-2-1-3-5-14/h1-9H,10-11H2 | | Definition date: | 2011-05-11 | | Last modified: | 2012-04-20 | | Identifier: | 2-(4-phenoxyphenoxy)ethyl thiocyanate |
|
 | | RWZ | | Name: | N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine | | Formula: | C22 H38 N2 | | SMILES: | C(=CCCC(=C/CNCCNC3C1CC2CC3CC(C1)C2)C)(C)C | | InChi: | InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7-/t18-,19+,20-,21+,22- | | Definition date: | 2011-05-11 | | Last modified: | 2012-04-20 | | Identifier: | N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine |
|
 | | S00 | | Name: | N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C29 H39 N5 O4 S | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4 | | InChi: | InChI=1S/C29H39N5O4S/c30-27(31)24-15-13-22(14-16-24)19-32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h2,5-6,10-11,13-16,21,25-26,33H,1,3-4,7-9,12,17-20H2,(H3,30,31)(H,32,35)/t25-,26+/m1/s1 | | Definition date: | 2011-04-25 | | Last modified: | 2012-04-20 | | Identifier: | N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
|
 | | S04 | | Name: | N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide | | Formula: | C29 H39 Cl N4 O4 S | | SMILES: | O=C(NCc1cc(Cl)ccc1CN)C4N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC3CCCCC3)CCC4 | | InChi: | InChI=1S/C29H39ClN4O4S/c30-25-14-13-23(18-31)24(17-25)19-32-28(35)27-12-7-15-34(27)29(36)26(16-21-8-3-1-4-9-21)33-39(37,38)20-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,17,21,26-27,33H,1,3-4,7-9,12,15-16,18-20,31H2,(H,32,35)/t26-,27+/m1/s1 | | Definition date: | 2011-04-26 | | Last modified: | 2012-04-20 | | Identifier: | N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide |
|
 | | S28 | | Name: | N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C22 H27 N5 O4 S | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNS(=O)(=O)Cc2ccccc2)CCC3 | | InChi: | InChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1 | | Definition date: | 2011-04-25 | | Last modified: | 2012-04-20 | | Identifier: | N-(benzylsulfonyl)glycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
|
 | | S29 | | Name: | N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C23 H29 N5 O4 S | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3 | | InChi: | InChI=1S/C23H29N5O4S/c1-16(27-33(31,32)15-18-6-3-2-4-7-18)23(30)28-13-5-8-20(28)22(29)26-14-17-9-11-19(12-10-17)21(24)25/h2-4,6-7,9-12,16,20,27H,5,8,13-15H2,1H3,(H3,24,25)(H,26,29)/t16-,20+/m1/s1 | | Definition date: | 2011-04-25 | | Last modified: | 2012-04-20 | | Identifier: | N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
|
 | | S54 | | Name: | N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide | | Formula: | C25 H33 N5 O4 S | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(C)C)CCC3 | | InChi: | InChI=1S/C25H33N5O4S/c1-17(2)22(29-35(33,34)16-19-7-4-3-5-8-19)25(32)30-14-6-9-21(30)24(31)28-15-18-10-12-20(13-11-18)23(26)27/h3-5,7-8,10-13,17,21-22,29H,6,9,14-16H2,1-2H3,(H3,26,27)(H,28,31)/t21-,22+/m0/s1 | | Definition date: | 2011-04-25 | | Last modified: | 2012-04-20 | | Identifier: | N-(benzylsulfonyl)-D-valyl-N-(4-carbamimidoylbenzyl)-L-prolinamide |
|
 | | 0K0 | | Name: | 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide | | Formula: | C18 H24 N6 O3 S | | SMILES: | O=S(=O)(Nc1cccc(c1)c3nc(C(=O)NCC2CCNCC2)c(nc3)N)C | | InChi: | InChI=1S/C18H24N6O3S/c1-28(26,27)24-14-4-2-3-13(9-14)15-11-21-17(19)16(23-15)18(25)22-10-12-5-7-20-8-6-12/h2-4,9,11-12,20,24H,5-8,10H2,1H3,(H2,19,21)(H,22,25) | | Definition date: | 2012-01-27 | | Last modified: | 2012-04-20 | | Identifier: | 3-amino-6-{3-[(methylsulfonyl)amino]phenyl}-N-(piperidin-4-ylmethyl)pyrazine-2-carboxamide |
|
 | | 0K1 | | Name: | 3-amino-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]-N-[(1R,2r,3S,5s,7s)-5-hydroxyadamantan-2-yl]pyrazine-2-carboxamide | | Formula: | C25 H28 N6 O2 | | SMILES: | O=C(NC3C2CC1CC3CC(O)(C1)C2)c6nc(c5cc(c4cn(nc4)C)ccc5)cnc6N | | InChi: | InChI=1S/C25H28N6O2/c1-31-13-19(11-28-31)15-3-2-4-16(7-15)20-12-27-23(26)22(29-20)24(32)30-21-17-5-14-6-18(21)10-25(33,8-14)9-17/h2-4,7,11-14,17-18,21,33H,5-6,8-10H2,1H3,(H2,26,27)(H,30,32)/t14-,17-,18+,21+,25- | | Definition date: | 2012-01-27 | | Last modified: | 2012-04-20 | | Identifier: | 3-amino-N-[(1R,2R,3S,5S,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-6-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrazine-2-carboxamide |
|
 | | 0NN | | Name: | 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide | | Formula: | C27 H35 N3 O2 | | SMILES: | O=C(NCCCN3CCC2(OCc1c2cccc1)CC3)C5N(Cc4ccccc4)CCC5 | | InChi: | InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1 | | Definition date: | 2012-03-22 | | Last modified: | 2012-04-20 | | Identifier: | 1-benzyl-N-[3-(1'H,3H-spiro[2-benzofuran-1,4'-piperidin]-1'-yl)propyl]-D-prolinamide |
|
 | | 0OE | | Name: | 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid | | Formula: | C29 H23 Cl N6 O2 | | SMILES: | O=C(O)c1ccc(cc1)c3cc2nc(n(c2cc3)CCCn4ccnc4)c6c(c5cccc(Cl)c5)nnc6 | | InChi: | InChI=1S/C29H23ClN6O2/c30-23-4-1-3-22(15-23)27-24(17-32-34-27)28-33-25-16-21(19-5-7-20(8-6-19)29(37)38)9-10-26(25)36(28)13-2-12-35-14-11-31-18-35/h1,3-11,14-18H,2,12-13H2,(H,32,34)(H,37,38) | | Definition date: | 2012-04-03 | | Last modified: | 2012-04-20 | | Identifier: | 4-{2-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]-1-[3-(1H-imidazol-1-yl)propyl]-1H-benzimidazol-5-yl}benzoic acid |
|
 | | 0OF | | Name: | (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione | | Formula: | C29 H22 F3 N3 O3 | | SMILES: | FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc(c2cccnc2)cc(O)c3)c4ccccc4)c5 | | InChi: | InChI=1S/C29H22F3N3O3/c1-2-34-24-11-10-21(29(30,31)32)16-25(24)35(22-8-4-3-5-9-22)28(38)26(27(34)37)20-13-19(14-23(36)15-20)18-7-6-12-33-17-18/h3-17,26,36H,2H2,1H3/t26-/m0/s1 | | Definition date: | 2012-04-03 | | Last modified: | 2012-04-20 | | Identifier: | (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione |
|
 | | 0OG | | Name: | 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid | | Formula: | C30 H25 N5 O5 | | SMILES: | O=C(O)c1cc(c(O)cc1)c5nc4c(ccc(n2nc(cc2c3oc(cc3)C)CC)c4)n5CC=6C=CC(=O)NC=6 | | InChi: | InChI=1S/C30H25N5O5/c1-3-20-13-25(27-10-4-17(2)40-27)35(33-20)21-7-8-24-23(14-21)32-29(22-12-19(30(38)39)6-9-26(22)36)34(24)16-18-5-11-28(37)31-15-18/h4-15,36H,3,16H2,1-2H3,(H,31,37)(H,38,39) | | Definition date: | 2012-04-03 | | Last modified: | 2012-04-20 | | Identifier: | 3-{5-[3-ethyl-5-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]-1-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]-1H-benzimidazol-2-yl}-4-hydroxybenzoic acid |
|
 | | 36F | | Name: | 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one | | Formula: | C24 H32 N6 O3 S | | SMILES: | O=C1NC2C(SCC2N1)CCCCCc3nnn(c3)CCCCN4c5cc(ccc5OC4=O)C | | InChi: | InChI=1S/C24H32N6O3S/c1-16-9-10-20-19(13-16)30(24(32)33-20)12-6-5-11-29-14-17(27-28-29)7-3-2-4-8-21-22-18(15-34-21)25-23(31)26-22/h9-10,13-14,18,21-22H,2-8,11-12,15H2,1H3,(H2,25,26,31)/t18-,21-,22-/m0/s1 | | Definition date: | 2012-01-20 | | Last modified: | 2012-04-20 | | Identifier: | 5-methyl-3-[4-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-1,3-benzoxazol-2(3H)-one |
|
 | | 3KP | | Name: | 1,2,3-trichloropropane | | Formula: | C3 H5 Cl3 | | SMILES: | ClCC(Cl)CCl | | InChi: | InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2 | | Definition date: | 2011-04-25 | | Last modified: | 2012-04-20 | | Identifier: | 1,2,3-trichloropropane |
|
 | | 3RX | | Name: | N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine | | Formula: | C22 H38 N2 | | SMILES: | C(=CCCC(=CCNCCNC3C1CC2CC3CC(C1)C2)C)(C)C | | InChi: | InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22- | | Definition date: | 2011-05-11 | | Last modified: | 2012-04-20 | | Identifier: | N-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine |
|
