 | | 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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 | | 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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 | | 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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 | | SS0 | | Name: | (8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine | | Formula: | C18 H29 N5 O | | SMILES: | n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C)CN(C)C | | InChi: | InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1 | | Definition date: | 2011-10-06 | | Last modified: | 2012-03-16 | | Identifier: | (8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine |
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 | | 0KY | | Name: | 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one | | Formula: | C10 H14 N4 O2 S | | SMILES: | O=C2c1ncnc1N(C(=S)N2)CC(OCC)C | | InChi: | InChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m1/s1 | | Definition date: | 2012-02-06 | | Last modified: | 2012-03-16 | | Identifier: | 3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one |
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 | | JDC | | Name: | (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide | | Formula: | C28 H39 N3 O3 | | SMILES: | O=C(NC(CN2CCC(c1cccc(O)c1)(C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4 | | InChi: | InChI=1S/C28H39N3O3/c1-18(2)26(30-27(34)25-13-20-8-9-24(33)12-21(20)15-29-25)17-31-11-10-28(4,19(3)16-31)22-6-5-7-23(32)14-22/h5-9,12,14,18-19,25-26,29,32-33H,10-11,13,15-17H2,1-4H3,(H,30,34)/t19-,25+,26+,28+/m0/s1 | | Definition date: | 2012-02-02 | | Last modified: | 2012-03-16 | | Identifier: | (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide |
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 | | GMY | | Name: | GELDANAMYCIN | | Formula: | C29 H40 N2 O9 | | SMILES: | O=C1C(OC)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C | | InChi: | InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17-,22-,23-,24+,26-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2012-03-12 | | Identifier: | (4E,6Z,8S,9S,10E,12S,13R,14S,16S)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate |
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 | | TXA | | Name: | threonylcarbamoyladenylate | | Formula: | C15 H21 N6 O11 P | | SMILES: | O=C(O)C(NC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C | | InChi: | InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1 | | Definition date: | 2012-03-07 | | Last modified: | 2012-03-09 | | Identifier: | (3R,7S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-hydroxy-7-[(1R)-1-hydroxyethyl]-5-oxo-2,4-dioxa-6-aza-3-phosphaoctan-8-oic acid 3-oxide (non-preferred name) |
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 | | XTZ | | Name: | 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide | | Formula: | C16 H16 N8 O3 S2 | | SMILES: | O=S(=O)(Nc1nccs1)c4ccc(NCC3=NC2=C(N=C(N)NC2=O)NC3)cc4 | | InChi: | InChI=1S/C16H16N8O3S2/c17-15-22-13-12(14(25)23-15)21-10(8-20-13)7-19-9-1-3-11(4-2-9)29(26,27)24-16-18-5-6-28-16/h1-6,19H,7-8H2,(H,18,24)(H4,17,20,22,23,25) | | Definition date: | 2011-10-14 | | Last modified: | 2012-03-09 | | Identifier: | 4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide |
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 | | 3RI | | Name: | (3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol | | Formula: | C8 H17 N O5 | | SMILES: | OC1CN(CCO)CC(O)C(O)C1O | | InChi: | InChI=1S/C8H17NO5/c10-2-1-9-3-5(11)7(13)8(14)6(12)4-9/h5-8,10-14H,1-4H2/t5-,6-,7+,8+/m0/s1 | | Definition date: | 2011-04-18 | | Last modified: | 2012-03-09 | | Identifier: | (3S,4R,5R,6S)-1-(2-hydroxyethyl)azepane-3,4,5,6-tetrol |
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 | | 3RK | | Name: | (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol | | Formula: | C6 H13 N O4 | | SMILES: | OC1C(O)C(O)CNCC1O | | InChi: | InChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1 | | Definition date: | 2011-04-18 | | Last modified: | 2012-03-09 | | Identifier: | (3S,4R,5R,6S)-azepane-3,4,5,6-tetrol |
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 | | C4Q | | Name: | 4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline | | Formula: | C18 H27 N5 | | SMILES: | n2c1c(cccc1)c(cc2)CN3CCNCCNCCNCC3 | | InChi: | InChI=1S/C18H27N5/c1-2-4-18-17(3-1)16(5-6-22-18)15-23-13-11-20-9-7-19-8-10-21-12-14-23/h1-6,19-21H,7-15H2 | | Definition date: | 2012-01-24 | | Last modified: | 2012-03-09 | | Identifier: | 4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline |
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 | | HIG | | Name: | 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine | | Formula: | C26 H25 N7 | | SMILES: | n1nnnc1c2c(cccc2)c3ccc6c(c3)CCC6n4c5nc(cc(c5nc4CC)C)C | | InChi: | InChI=1S/C26H25N7/c1-4-23-28-24-15(2)13-16(3)27-26(24)33(23)22-12-10-18-14-17(9-11-20(18)22)19-7-5-6-8-21(19)25-29-31-32-30-25/h5-9,11,13-14,22H,4,10,12H2,1-3H3,(H,29,30,31,32)/t22-/m0/s1 | | Definition date: | 2011-03-28 | | Last modified: | 2012-03-09 | | Identifier: | 2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine |
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 | | UPN | | Name: | 2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid | | Formula: | C20 H29 N3 O19 P2 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(=C)C(=O)O)C3NC(=O)C)CO)O)O | | InChi: | InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t9-,10-,12-,13-,14+,15-,16-,17-,19-/m1/s1 | | Definition date: | 2011-08-01 | | Last modified: | 2012-03-02 | | Identifier: | 2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid (non-preferred name) |
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 | | EPZ | | Name: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid | | Formula: | C20 H31 N3 O19 P2 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(OC(C(=O)O)C)C3NC(=O)C)CO)O)O | | InChi: | InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 | | Definition date: | 2011-07-12 | | Last modified: | 2012-03-02 | | Identifier: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid (non-preferred name) |
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 | | 77D | | Name: | 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide | | Formula: | C22 H26 F I N4 O2 S | | SMILES: | Ic1ccc(c(F)c1)Nc2sc4C(=O)NCC(Cc4c2C(=O)NC3CCCNC3)(C)C | | InChi: | InChI=1S/C22H26FIN4O2S/c1-22(2)9-14-17(19(29)27-13-4-3-7-25-10-13)21(31-18(14)20(30)26-11-22)28-16-6-5-12(24)8-15(16)23/h5-6,8,13,25,28H,3-4,7,9-11H2,1-2H3,(H,26,30)(H,27,29)/t13-/m1/s1 | | Definition date: | 2011-06-30 | | Last modified: | 2012-02-24 | | Identifier: | 2-[(2-fluoro-4-iodophenyl)amino]-5,5-dimethyl-8-oxo-N-[(3R)-piperidin-3-yl]-5,6,7,8-tetrahydro-4H-thieno[2,3-c]azepine-3-carboxamide |
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 | | V1A | | Name: | S-(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate | | Formula: | C8 H15 N2 O3 S2 | | SMILES: | ON1C(C(SS(=O)(=O)C)=NC1(C)C)(C)C | | InChi: | InChI=1S/C8H16N2O3S2/c1-7(2)6(14-15(5,12)13)9-8(3,4)10(7)11/h11H,1-5H3 | | Definition date: | 2009-11-09 | | Last modified: | 2012-02-21 | | Identifier: | S-(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-imidazol-4-yl) methanesulfonothioate |
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 | | R1F | | Name: | S-[(1-oxyl-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate | | Formula: | C16 H22 N O3 S2 | | SMILES: | ON1C(C(=C(CSS(=O)(=O)C)C1(C)C)c2ccccc2)(C)C | | InChi: | InChI=1S/C16H23NO3S2/c1-15(2)13(11-21-22(5,19)20)14(16(3,4)17(15)18)12-9-7-6-8-10-12/h6-10,18H,11H2,1-5H3 | | Definition date: | 2005-06-03 | | Last modified: | 2012-02-21 | | Identifier: | S-[(1-hydroxy-2,2,5,5-tetramethyl-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate |
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