 | | 0HY | | Name: | methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate | | Formula: | C11 H13 N5 O4 | | SMILES: | O=C(OC)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C | | InChi: | InChI=1S/C11H13N5O4/c1-4(3-5(17)20-2)7-8(18)6-9(16-15-7)13-11(12)14-10(6)19/h4H,3H2,1-2H3,(H4,12,13,14,16,18,19)/t4-/m1/s1 | | Definition date: | 2012-03-19 | | Last modified: | 2012-03-30 | | Identifier: | methyl (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoate |
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 | | 0J4 | | Name: | (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid | | Formula: | C9 H9 N5 O4 | | SMILES: | O=C(O)C(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C | | InChi: | InChI=1S/C9H9N5O4/c1-2(8(17)18)4-5(15)3-6(14-13-4)11-9(10)12-7(3)16/h2H,1H3,(H,17,18)(H4,10,11,12,14,15,16)/t2-/m1/s1 | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-30 | | Identifier: | (2R)-2-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid |
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 | | 0K3 | | Name: | (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate | | Formula: | C40 H67 O4 P | | SMILES: | O=P(OCC=C(/CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCC=C(/C)C)C)(O)O | | InChi: | InChI=1S/C40H67O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H2,41,42,43)/b34-19-,35-21-,36-23-,37-25-,38-27-,39-29-,40-31- | | Definition date: | 2012-01-27 | | Last modified: | 2012-03-30 | | Identifier: | (2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl dihydrogen phosphate |
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 | | 03L | | Name: | 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid | | Formula: | C21 H14 Cl3 N O3 S | | SMILES: | Clc3cc(Cl)ccc3Sc1cccc(Cl)c1CNC(=O)c2ccccc2C(=O)O | | InChi: | InChI=1S/C21H14Cl3NO3S/c22-12-8-9-19(17(24)10-12)29-18-7-3-6-16(23)15(18)11-25-20(26)13-4-1-2-5-14(13)21(27)28/h1-10H,11H2,(H,25,26)(H,27,28) | | Definition date: | 2011-08-18 | | Last modified: | 2012-03-30 | | Identifier: | 2-({2-chloro-6-[(2,4-dichlorophenyl)sulfanyl]benzyl}carbamoyl)benzoic acid |
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 | | 2CJ | | Name: | (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid | | Formula: | C26 H32 N2 O3 | | SMILES: | O=C(O)CC1(CCCC1)CC(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4 | | InChi: | InChI=1S/C26H32N2O3/c29-23(19-26(20-24(30)31)13-7-8-14-26)27-15-17-28(18-16-27)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,9-12,25H,7-8,13-20H2,(H,30,31) | | Definition date: | 2010-07-30 | | Last modified: | 2012-03-30 | | Identifier: | (1-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}cyclopentyl)acetic acid |
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 | | 9LI | | Name: | 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine | | Formula: | C11 H12 Cl2 N2 | | SMILES: | Clc1cc2c(c(Cl)c1)c(c(n2)C)CCN | | InChi: | InChI=1S/C11H12Cl2N2/c1-6-8(2-3-14)11-9(13)4-7(12)5-10(11)15-6/h4-5,15H,2-3,14H2,1H3 | | Definition date: | 2012-02-23 | | Last modified: | 2012-03-30 | | Identifier: | 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine |
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 | | BT9 | | Name: | 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid | | Formula: | C14 H10 F3 N O2 | | SMILES: | FC(F)(F)c1ccc(cc1)Nc2cc(ccc2)C(=O)O | | InChi: | InChI=1S/C14H10F3NO2/c15-14(16,17)10-4-6-11(7-5-10)18-12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20) | | Definition date: | 2012-01-19 | | Last modified: | 2012-03-23 | | Identifier: | 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid |
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 | | YIV | | Name: | N-butylformamide | | Formula: | C5 H11 N O | | SMILES: | O=CNCCCC | | InChi: | InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7) | | Definition date: | 2011-05-17 | | Last modified: | 2012-03-23 | | Identifier: | N-butylformamide |
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 | | Z17 | | Name: | (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid | | Formula: | C11 H13 N5 O4 | | SMILES: | O=C(O)CC(C1=NN(C=2N=C(NC(=O)C=2C1=O)N)C)C | | InChi: | InChI=1S/C11H13N5O4/c1-4(3-5(17)18)7-8(19)6-9(16(2)15-7)13-11(12)14-10(6)20/h4H,3H2,1-2H3,(H,17,18)(H3,12,13,14,20)/t4-/m1/s1 | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | (3R)-3-(7-amino-1-methyl-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid |
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 | | Z25 | | Name: | 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid | | Formula: | C9 H9 N5 O4 | | SMILES: | O=C(O)CCC1=NNC=2N=C(NC(=O)C=2C1=O)N | | InChi: | InChI=1S/C9H9N5O4/c10-9-11-7-5(8(18)12-9)6(17)3(13-14-7)1-2-4(15)16/h1-2H2,(H,15,16)(H4,10,11,12,14,17,18) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | 3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)propanoic acid |
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 | | C6A | | Name: | N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide | | Formula: | C29 H38 F2 N2 O3 | | SMILES: | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)CNC2c4c(OC(C2)C3CC3)ccc(c4)CC(C)(C)C | | InChi: | InChI=1S/C29H38F2N2O3/c1-17(34)33-25(12-19-9-21(30)13-22(31)10-19)26(35)16-32-24-14-28(20-6-7-20)36-27-8-5-18(11-23(24)27)15-29(2,3)4/h5,8-11,13,20,24-26,28,32,35H,6-7,12,14-16H2,1-4H3,(H,33,34)/t24-,25-,26+,28+/m0/s1 | | Definition date: | 2011-02-08 | | Last modified: | 2012-03-23 | | Identifier: | N-[(2S,3R)-4-{[(2R,4S)-2-cyclopropyl-6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide |
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 | | RC2 | | Name: | N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide | | Formula: | C17 H19 N7 O2 S | | SMILES: | O=C(Nc4cccc(C1=NN2C(=O)C=C(N=C2S1)N3CCNCC3)c4)CN | | InChi: | InChI=1S/C17H19N7O2S/c18-10-14(25)20-12-3-1-2-11(8-12)16-22-24-15(26)9-13(21-17(24)27-16)23-6-4-19-5-7-23/h1-3,8-9,19H,4-7,10,18H2,(H,20,25) | | Definition date: | 2011-08-30 | | Last modified: | 2012-03-23 | | Identifier: | N-{3-[5-oxo-7-(piperazin-1-yl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]phenyl}glycinamide |
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 | | DN3 | | Name: | 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide | | Formula: | C17 H18 N6 O | | SMILES: | O=C(c1cccc(c1)CN(C)C)Nc2cccc(c2)c3nnnn3 | | InChi: | InChI=1S/C17H18N6O/c1-23(2)11-12-5-3-7-14(9-12)17(24)18-15-8-4-6-13(10-15)16-19-21-22-20-16/h3-10H,11H2,1-2H3,(H,18,24)(H,19,20,21,22) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | 3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide |
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 | | DN6 | | Name: | N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide | | Formula: | C15 H10 F3 N5 O | | SMILES: | FC(F)(F)c1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3 | | InChi: | InChI=1S/C15H10F3N5O/c16-15(17,18)11-5-1-4-10(7-11)14(24)19-12-6-2-3-9(8-12)13-20-22-23-21-13/h1-8H,(H,19,24)(H,20,21,22,23) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide |
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 | | DN8 | | Name: | 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide | | Formula: | C14 H10 Br N5 O | | SMILES: | Brc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3 | | InChi: | InChI=1S/C14H10BrN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide |
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 | | 0HV | | Name: | 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid | | Formula: | C17 H12 N2 O4 | | SMILES: | [O-][N+](=O)c1c3c(c(cc1)Nc2cc(ccc2)C(=O)O)cccc3 | | InChi: | InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21) | | Definition date: | 2012-01-19 | | Last modified: | 2012-03-23 | | Identifier: | 3-[(4-nitronaphthalen-1-yl)amino]benzoic acid |
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 | | 0J2 | | Name: | (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid | | Formula: | C10 H11 N5 O4 | | SMILES: | O=C(O)CC(C1=NNC=2N=C(NC(=O)C=2C1=O)N)C | | InChi: | InChI=1S/C10H11N5O4/c1-3(2-4(16)17)6-7(18)5-8(15-14-6)12-10(11)13-9(5)19/h3H,2H2,1H3,(H,16,17)(H4,11,12,13,15,18,19)/t3-/m1/s1 | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | (3R)-3-(7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)butanoic acid |
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 | | 0J5 | | Name: | (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid | | Formula: | C8 H7 N5 O4 | | SMILES: | O=C(O)CC1=NNC=2N=C(NC(=O)C=2C1=O)N | | InChi: | InChI=1S/C8H7N5O4/c9-8-10-6-4(7(17)11-8)5(16)2(12-13-6)1-3(14)15/h1H2,(H,14,15)(H4,9,10,11,13,16,17) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | (7-amino-4,5-dioxo-1,4,5,6-tetrahydropyrimido[4,5-c]pyridazin-3-yl)acetic acid |
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 | | 0J6 | | Name: | N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide | | Formula: | C15 H11 N7 O | | SMILES: | O=C(c2ccc1nncc1c2)Nc3cccc(c3)c4nnnn4 | | InChi: | InChI=1S/C15H11N7O/c23-15(10-4-5-13-11(6-10)8-16-18-13)17-12-3-1-2-9(7-12)14-19-21-22-20-14/h1-8H,(H,16,18)(H,17,23)(H,19,20,21,22) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide |
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 | | 0J7 | | Name: | 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide | | Formula: | C18 H13 N7 O | | SMILES: | O=C(c2cccc(c1ncccn1)c2)Nc3cccc(c3)c4nnnn4 | | InChi: | InChI=1S/C18H13N7O/c26-18(14-6-1-4-12(10-14)16-19-8-3-9-20-16)21-15-7-2-5-13(11-15)17-22-24-25-23-17/h1-11H,(H,21,26)(H,22,23,24,25) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | 3-(pyrimidin-2-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide |
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 | | 0JB | | Name: | N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carboxamide | | Formula: | C15 H11 N7 O | | SMILES: | O=C(c2cccc1ncnc12)Nc3cccc(c3)c4nnnn4 | | InChi: | InChI=1S/C15H11N7O/c23-15(11-5-2-6-12-13(11)17-8-16-12)18-10-4-1-3-9(7-10)14-19-21-22-20-14/h1-8H,(H,16,17)(H,18,23)(H,19,20,21,22) | | Definition date: | 2012-01-20 | | Last modified: | 2012-03-23 | | Identifier: | N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-7-carboxamide |
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 | | 0N6 | | Name: | (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide | | Formula: | C23 H26 N4 O3 S | | SMILES: | O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4 | | InChi: | InChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1 | | Definition date: | 2012-03-15 | | Last modified: | 2012-03-23 | | Identifier: | N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide |
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 | | BS4 | | Name: | N-[(4-aminophenyl)sulfonyl]benzamide | | Formula: | C13 H12 N2 O3 S | | SMILES: | O=S(=O)(NC(=O)c1ccccc1)c2ccc(N)cc2 | | InChi: | InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16) | | Definition date: | 2011-04-01 | | Last modified: | 2012-03-16 | | Identifier: | N-[(4-aminophenyl)sulfonyl]benzamide |
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 | | T4E | | Name: | 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol | | Formula: | C15 H11 Cl N4 O | | SMILES: | Clc3cc(c1nnc(nc1c2ccccc2)N)ccc3O | | InChi: | InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20) | | Definition date: | 2011-12-22 | | Last modified: | 2012-03-16 | | Identifier: | 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol |
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 | | T4G | | Name: | 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine | | Formula: | C16 H15 N5 | | SMILES: | n2c(nnc(c1cc(nc(c1)C)C)c2c3ccccc3)N | | InChi: | InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21) | | Definition date: | 2011-12-22 | | Last modified: | 2012-03-16 | | Identifier: | 6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine |
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