| 1EZ | Name: | N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide | Formula: | C18 H24 N2 O3 S | SMILES: | O=S(=O)(N)c1ccc(cc1)NC(=O)CC24CC3CC(CC(C2)C3)C4 | InChi: | InChI=1S/C18H24N2O3S/c19-24(22,23)16-3-1-15(2-4-16)20-17(21)11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H,20,21)(H2,19,22,23)/t12-,13+,14-,18- | Definition date: | 2013-01-09 | Last modified: | 2013-02-08 | Release date: | 2013-02-08 | Identifier: | N-(4-sulfamoylphenyl)-2-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]acetamide |
|
| 1H2 | Name: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol | Formula: | C18 H17 N O3 | SMILES: | n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C | InChi: | InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m1/s1 | Definition date: | 2013-02-01 | Last modified: | 2013-02-08 | Release date: | 2013-02-08 | Identifier: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(R)-hydroxy(phenyl)methyl]phenol |
|
| 1H3 | Name: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol | Formula: | C18 H17 N O3 | SMILES: | n3oc(c(c1cc(O)cc(c1)C(O)c2ccccc2)c3C)C | InChi: | InChI=1S/C18H17NO3/c1-11-17(12(2)22-19-11)14-8-15(10-16(20)9-14)18(21)13-6-4-3-5-7-13/h3-10,18,20-21H,1-2H3/t18-/m0/s1 | Definition date: | 2013-02-01 | Last modified: | 2013-02-08 | Release date: | 2013-02-08 | Identifier: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(S)-hydroxy(phenyl)methyl]phenol |
|
| SAP | Name: | ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE | Formula: | C10 H16 N5 O12 P3 S | SMILES: | O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | InChi: | InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2013-02-04 | Identifier: | 5'-O-[(S)-hydroxy{[(R)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]adenosine |
|
| ATG | Name: | PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | Formula: | C10 H16 N5 O12 P3 S | SMILES: | O=P(O)(S)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | InChi: | InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1 | Definition date: | 1999-07-08 | Last modified: | 2013-02-04 | Identifier: | 5'-O-[(S)-hydroxy{[(S)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]adenosine |
|
| J94 | Name: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium | Formula: | C21 H20 N O6 | SMILES: | O=C2OC(c3ccc1OCOc1c23)C5c4cc6OCOc6cc4CC[N+]5(C)C | InChi: | InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1 | Definition date: | 2013-01-15 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium |
|
| VZV | Name: | 1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide | Formula: | C29 H32 Cl2 N4 O2 S | SMILES: | O=C(N(C)C)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)CCC5 | InChi: | InChI=1S/C29H32Cl2N4O2S/c1-17(2)23-24(27(37)34-16-6-7-22(34)26(36)33(4)5)38-28-32-29(3,19-10-14-21(31)15-11-19)25(35(23)28)18-8-12-20(30)13-9-18/h8-15,17,22,25H,6-7,16H2,1-5H3/t22-,25+,29-/m0/s1 | Definition date: | 2012-10-22 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | 1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide |
|
| 0O3 | Name: | 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate | Formula: | C5 H12 O8 P2 | SMILES: | O=P(O)(O)OP(=O)(OCCC(=C)CO)O | InChi: | InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h6H,1-4H2,(H,10,11)(H2,7,8,9) | Definition date: | 2012-03-29 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate |
|
| 0RS | Name: | {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone | Formula: | C28 H27 N7 O | SMILES: | O=C(c3ccnc(c2c1ccccc1cnc2)c3)c5nc4nc(ccc4n5)N6CCC(N(C)C)CC6 | InChi: | InChI=1S/C28H27N7O/c1-34(2)20-10-13-35(14-11-20)25-8-7-23-27(32-25)33-28(31-23)26(36)18-9-12-30-24(15-18)22-17-29-16-19-5-3-4-6-21(19)22/h3-9,12,15-17,20H,10-11,13-14H2,1-2H3,(H,31,32,33) | Definition date: | 2012-05-07 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone |
|
| 1RO | Name: | (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one | Formula: | C18 H13 N3 O S2 | SMILES: | O=C1N=C(S/C1=C/c3cc2cccnc2cc3)NCc4sccc4 | InChi: | InChI=1S/C18H13N3OS2/c22-17-16(24-18(21-17)20-11-14-4-2-8-23-14)10-12-5-6-15-13(9-12)3-1-7-19-15/h1-10H,11H2,(H,20,21,22)/b16-10+ | Definition date: | 2012-05-04 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | (5E)-5-(quinolin-6-ylmethylidene)-2-[(thiophen-2-ylmethyl)amino]-1,3-thiazol-4(5H)-one |
|
| N50 | Name: | 2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol | Formula: | C11 H16 N2 O4 | SMILES: | O(c1nc(C=C(/CO)CO)c(c(OC)n1)C)C | InChi: | InChI=1S/C11H16N2O4/c1-7-9(4-8(5-14)6-15)12-11(17-3)13-10(7)16-2/h4,14-15H,5-6H2,1-3H3 | Definition date: | 2013-01-24 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | 2-[(2,6-dimethoxy-5-methylpyrimidin-4-yl)methylidene]propane-1,3-diol |
|
| 0YL | Name: | (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoic acid | Formula: | C25 H20 Br Cl N O5 P | SMILES: | Brc1ccc(cc1)P(=O)(O)CC(C(=O)O)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4 | InChi: | InChI=1S/C25H20BrClNO5P/c26-20-8-10-23(11-9-20)34(31,32)15-19(25(29)30)13-22-14-24(28-33-22)17-6-4-16(5-7-17)18-2-1-3-21(27)12-18/h1-12,14,19H,13,15H2,(H,29,30)(H,31,32)/t19-/m1/s1 | Definition date: | 2012-09-14 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoic acid |
|
| 14E | Name: | (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid | Formula: | C19 H17 Br N O5 P | SMILES: | Brc1ccc(cc1)P(=O)(O)CC(C(=O)O)Cc3onc(c2ccccc2)c3 | InChi: | InChI=1S/C19H17BrNO5P/c20-15-6-8-17(9-7-15)27(24,25)12-14(19(22)23)10-16-11-18(21-26-16)13-4-2-1-3-5-13/h1-9,11,14H,10,12H2,(H,22,23)(H,24,25)/t14-/m1/s1 | Definition date: | 2012-10-04 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | (2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid |
|
| 14N | Name: | 4-(4-methylpiperazin-1-yl)benzoic acid | Formula: | C12 H16 N2 O2 | SMILES: | O=C(O)c1ccc(cc1)N2CCN(C)CC2 | InChi: | InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16) | Definition date: | 2013-01-15 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | 4-(4-methylpiperazin-1-yl)benzoic acid |
|
| 17J | Name: | 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide | Formula: | C18 H18 N6 O S | SMILES: | O=C(Nc1cccnc1)N4CCN(c2nc(ns2)c3ccccc3)CC4 | InChi: | InChI=1S/C18H18N6OS/c25-17(20-15-7-4-8-19-13-15)23-9-11-24(12-10-23)18-21-16(22-26-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25) | Definition date: | 2012-10-25 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | 4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide |
|
| EMJ | Name: | 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione | Formula: | C17 H26 O4 | SMILES: | O=C1C=C(O)C(=O)C(=C1O)CCCCCCCCCCC | InChi: | InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 | Definition date: | 2012-09-28 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione |
|
| FOB | Name: | [(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid | Formula: | C10 H15 N2 O5 P | SMILES: | O=C(N(O)CCC(c1ccncc1)P(=O)(O)O)C | InChi: | InChI=1S/C10H15N2O5P/c1-8(13)12(14)7-4-10(18(15,16)17)9-2-5-11-6-3-9/h2-3,5-6,10,14H,4,7H2,1H3,(H2,15,16,17)/t10-/m1/s1 | Definition date: | 2012-07-26 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | [(1R)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid |
|
| FOQ | Name: | [(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid | Formula: | C10 H15 N2 O5 P | SMILES: | O=C(N(O)CCC(c1ccncc1)P(=O)(O)O)C | InChi: | InChI=1S/C10H15N2O5P/c1-8(13)12(14)7-4-10(18(15,16)17)9-2-5-11-6-3-9/h2-3,5-6,10,14H,4,7H2,1H3,(H2,15,16,17)/t10-/m0/s1 | Definition date: | 2012-07-26 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | [(1S)-3-[acetyl(hydroxy)amino]-1-(pyridin-4-yl)propyl]phosphonic acid |
|
| 1BR | Name: | N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide | Formula: | C22 H26 N4 O2 S | SMILES: | O=S2(=O)c1cnn(c1c4c(N2C)ccc(NCc3ccc(cc3)C(C)(C)C)c4)C | InChi: | InChI=1S/C22H26N4O2S/c1-22(2,3)16-8-6-15(7-9-16)13-23-17-10-11-19-18(12-17)21-20(14-24-25(21)4)29(27,28)26(19)5/h6-12,14,23H,13H2,1-5H3 | Definition date: | 2012-11-28 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | N-(4-tert-butylbenzyl)-1,5-dimethyl-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-amine 4,4-dioxide |
|
| 1CJ | Name: | (R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol | Formula: | C10 H12 N2 O2 | SMILES: | n1cc(c2ccccn12)C(O)OCC | InChi: | InChI=1S/C10H12N2O2/c1-2-14-10(13)8-7-11-12-6-4-3-5-9(8)12/h3-7,10,13H,2H2,1H3/t10-/m1/s1 | Definition date: | 2012-12-06 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | (R)-ethoxy(pyrazolo[1,5-a]pyridin-3-yl)methanol |
|
| 1DY | Name: | N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide | Formula: | C25 H22 N4 O4 | SMILES: | O=C(Nc1ccccc1OC)c2ccc(cc2)NC(=O)CCC4=Nc3c(cccc3)C(=O)N4 | InChi: | InChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32) | Definition date: | 2012-12-14 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | N-(2-methoxyphenyl)-4-{[3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoyl]amino}benzamide |
|
| 1FD | Name: | 1-[4-(trifluoromethoxy)phenyl]methanamine | Formula: | C8 H8 F3 N O | SMILES: | FC(F)(F)Oc1ccc(cc1)CN | InChi: | InChI=1S/C8H8F3NO/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2 | Definition date: | 2013-01-15 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | 1-[4-(trifluoromethoxy)phenyl]methanamine |
|
| 1FE | Name: | N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide | Formula: | C9 H10 N4 O2 | SMILES: | O=C(Nc1ccc2c(c1)NC(=O)N2)CN | InChi: | InChI=1S/C9H10N4O2/c10-4-8(14)11-5-1-2-6-7(3-5)13-9(15)12-6/h1-3H,4,10H2,(H,11,14)(H2,12,13,15) | Definition date: | 2013-01-15 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)glycinamide |
|
| 1FF | Name: | 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid | Formula: | C11 H10 N2 O2 | SMILES: | O=C(O)c2c(c1ccccc1)n(nc2)C | InChi: | InChI=1S/C11H10N2O2/c1-13-10(8-5-3-2-4-6-8)9(7-12-13)11(14)15/h2-7H,1H3,(H,14,15) | Definition date: | 2013-01-15 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid |
|
| 1FG | Name: | 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one | Formula: | C21 H22 N4 O2 | SMILES: | O=C1N=C(Nc2ccccc12)CN(C)CC(=O)N4c3ccccc3CCC4 | InChi: | InChI=1S/C21H22N4O2/c1-24(13-19-22-17-10-4-3-9-16(17)21(27)23-19)14-20(26)25-12-6-8-15-7-2-5-11-18(15)25/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,22,23,27) | Definition date: | 2013-01-15 | Last modified: | 2013-02-01 | Release date: | 2013-02-01 | Identifier: | 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one |
|