 | | 1VK | | Name: | (4-azanyl-1,2,5-oxadiazol-3-yl)-phenyl-methanone | | Formula: | C9 H7 N3 O2 | | SMILES: | O=C(c1ccccc1)c2nonc2N | | InChi: | InChI=1S/C9H7N3O2/c10-9-7(11-14-12-9)8(13)6-4-2-1-3-5-6/h1-5H,(H2,10,12) | | Definition date: | 2014-02-21 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-02 | | Identifier: | (4-amino-1,2,5-oxadiazol-3-yl)(phenyl)methanone |
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 | | 1WS | | Name: | N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide | | Formula: | C18 H20 F N7 O | | SMILES: | Fc1cccc(c1)Nc2c4c(nn2)CCc3c(nnc34)C(=O)NCCCN | | InChi: | InChI=1S/C18H20FN7O/c19-10-3-1-4-11(9-10)22-17-14-13(23-26-17)6-5-12-15(14)24-25-16(12)18(27)21-8-2-7-20/h1,3-4,9H,2,5-8,20H2,(H,21,27)(H,24,25)(H2,22,23,26) | | Definition date: | 2013-04-30 | | Last modified: | 2014-09-05 | | Release date: | 2013-08-21 | | Identifier: | N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-1,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide |
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 | | 1X2 | | Name: | 6-isothiocyanatohexylbenzene | | Formula: | C13 H17 N S | | SMILES: | S=C=N/CCCCCCc1ccccc1 | | InChi: | InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2 | | Definition date: | 2014-02-25 | | Last modified: | 2014-09-05 | | Release date: | 2014-03-05 | | Identifier: | (6-isothiocyanatohexyl)benzene |
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 | | 1Z6 | | Name: | 4-(4-fluorophenyl)-3-methyl-1H-pyrazole | | Formula: | C10 H9 F N2 | | SMILES: | Fc2ccc(c1cnnc1C)cc2 | | InChi: | InChI=1S/C10H9FN2/c1-7-10(6-12-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13) | | Definition date: | 2014-02-27 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-02 | | Identifier: | 4-(4-fluorophenyl)-3-methyl-1H-pyrazole |
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 | | 1Z8 | | Name: | 4-phenyl-3-(trifluoromethyl)-1H-pyrazole | | Formula: | C10 H7 F3 N2 | | SMILES: | FC(F)(F)c2nncc2c1ccccc1 | | InChi: | InChI=1S/C10H7F3N2/c11-10(12,13)9-8(6-14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15) | | Definition date: | 2014-02-27 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-02 | | Identifier: | 4-phenyl-3-(trifluoromethyl)-1H-pyrazole |
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 | | 1ZC | | Name: | (4-azanyl-1,2,5-oxadiazol-3-yl)-(3-methoxyphenyl)methanone | | Formula: | C10 H9 N3 O3 | | SMILES: | O=C(c1cccc(OC)c1)c2nonc2N | | InChi: | InChI=1S/C10H9N3O3/c1-15-7-4-2-3-6(5-7)9(14)8-10(11)13-16-12-8/h2-5H,1H3,(H2,11,13) | | Definition date: | 2014-02-27 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-02 | | Identifier: | (4-amino-1,2,5-oxadiazol-3-yl)(3-methoxyphenyl)methanone |
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 | | 1ZW | | Name: | N-[(4-cyanophenyl)methyl]methanethioamide | | Formula: | C9 H8 N2 S | | SMILES: | N#Cc1ccc(cc1)CNC=S | | InChi: | InChI=1S/C9H8N2S/c10-5-8-1-3-9(4-2-8)6-11-7-12/h1-4,7H,6H2,(H,11,12) | | Definition date: | 2014-02-28 | | Last modified: | 2014-09-05 | | Release date: | 2014-03-19 | | Identifier: | N-(4-cyanobenzyl)thioformamide |
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 | | 20L | | Name: | (4-phenoxyphenyl)methylazanium | | Formula: | C13 H14 N O | | SMILES: | O(c1ccccc1)c2ccc(cc2)C[NH3+] | | InChi: | InChI=1S/C13H13NO/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-9H,10,14H2/p+1 | | Definition date: | 2012-08-09 | | Last modified: | 2014-09-05 | | Release date: | 2012-09-28 | | Identifier: | (4-phenoxyphenyl)methanaminium |
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 | | M3K | | Name: | 2-([3R-3,4-dihydroxybutyl]oxy)-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide | | Formula: | C17 H17 F2 I N2 O4 | | SMILES: | Ic1ccc(c(F)c1)Nc2cc(F)cc(OCCC(O)CO)c2C(=O)N | | InChi: | InChI=1S/C17H17F2IN2O4/c18-9-5-14(22-13-2-1-10(20)7-12(13)19)16(17(21)25)15(6-9)26-4-3-11(24)8-23/h1-2,5-7,11,22-24H,3-4,8H2,(H2,21,25)/t11-/m1/s1 | | Definition date: | 2012-04-24 | | Last modified: | 2014-09-05 | | Release date: | 2013-03-06 | | Identifier: | 2-{[(3R)-3,4-dihydroxybutyl]oxy}-4-fluoro-6-[(2-fluoro-4-iodophenyl)amino]benzamide |
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 | | M46 | | Name: | 7-[2-[3-(3-fluorophenyl)propylamino]ethyl]quinolin-2-amine | | Formula: | C20 H22 F N3 | | SMILES: | Fc1cccc(c1)CCCNCCc2cc3nc(ccc3cc2)N | | InChi: | InChI=1S/C20H22FN3/c21-18-5-1-3-15(13-18)4-2-11-23-12-10-16-6-7-17-8-9-20(22)24-19(17)14-16/h1,3,5-9,13-14,23H,2,4,10-12H2,(H2,22,24) | | Definition date: | 2013-10-08 | | Last modified: | 2014-09-05 | | Release date: | 2014-02-19 | | Identifier: | 7-(2-{[3-(3-fluorophenyl)propyl]amino}ethyl)quinolin-2-amine |
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 | | M48 | | Name: | 7-[2-[2-(3-fluorophenyl)ethylamino]ethyl]quinolin-2-amine | | Formula: | C19 H20 F N3 | | SMILES: | Fc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N | | InChi: | InChI=1S/C19H20FN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23) | | Definition date: | 2013-11-05 | | Last modified: | 2014-09-05 | | Release date: | 2014-02-19 | | Identifier: | 7-(2-{[2-(3-fluorophenyl)ethyl]amino}ethyl)quinolin-2-amine |
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 | | M4Z | | Name: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide | | Formula: | C24 H36 N6 O3 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)NCC)C2CCCCC2)CC3 | | InChi: | InChI=1S/C24H36N6O3/c1-2-27-20(31)15-28-21(17-6-4-3-5-7-17)24(33)30-13-12-19(30)23(32)29-14-16-8-10-18(11-9-16)22(25)26/h8-11,17,19,21,28H,2-7,12-15H2,1H3,(H3,25,26)(H,27,31)(H,29,32)/t19-,21+/m0/s1 | | Definition date: | 2012-09-14 | | Last modified: | 2014-09-05 | | Release date: | 2013-01-11 | | Identifier: | (2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(ethylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide |
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 | | M68 | | Name: | 7-[2-[2-(3-chlorophenyl)ethylamino]ethyl]quinolin-2-amine | | Formula: | C19 H20 Cl N3 | | SMILES: | Clc1cccc(c1)CCNCCc2cc3nc(ccc3cc2)N | | InChi: | InChI=1S/C19H20ClN3/c20-17-3-1-2-14(12-17)8-10-22-11-9-15-4-5-16-6-7-19(21)23-18(16)13-15/h1-7,12-13,22H,8-11H2,(H2,21,23) | | Definition date: | 2013-10-08 | | Last modified: | 2014-09-05 | | Release date: | 2014-02-19 | | Identifier: | 7-(2-{[2-(3-chlorophenyl)ethyl]amino}ethyl)quinolin-2-amine |
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 | | M6S | | Name: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide | | Formula: | C23 H34 N6 O3 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)NC)C2CCCCC2)CC3 | | InChi: | InChI=1S/C23H34N6O3/c1-26-19(30)14-27-20(16-5-3-2-4-6-16)23(32)29-12-11-18(29)22(31)28-13-15-7-9-17(10-8-15)21(24)25/h7-10,16,18,20,27H,2-6,11-14H2,1H3,(H3,24,25)(H,26,30)(H,28,31)/t18-,20+/m0/s1 | | Definition date: | 2012-09-14 | | Last modified: | 2014-09-05 | | Release date: | 2013-01-11 | | Identifier: | (2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(methylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide |
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 | | A4V | | Name: | 3-benzyladenine | | Formula: | C12 H12 N5 | | SMILES: | n2c[n+](c1c(ncn1)c2N)Cc3ccccc3 | | InChi: | InChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)/p+1 | | Definition date: | 2013-06-04 | | Last modified: | 2014-09-05 | | Release date: | 2013-06-19 | | Identifier: | 6-amino-3-benzyl-9H-purin-3-ium |
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 | | M8B | | Name: | methyl N-[(2S)-1-[2-[(4-bromophenyl)methyl]-2-[3-[(3Z,8S,11R)-8-tert-butyl-11-oxidanyl-7,10-bis(oxidanylidene)-6,9-diazabicyclo[11.2.2]heptadeca-1(15),3,13,16-tetraen-11-yl]propyl]hydrazinyl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate | | Formula: | C37 H52 Br N5 O6 | | SMILES: | O=C(OC)NC(C(=O)NN(Cc1ccc(Br)cc1)CCCC3(O)C(=O)NC(C(=O)NCC=CCc2ccc(cc2)C3)C(C)(C)C)C(C)(C)C | | InChi: | InChI=1S/C37H52BrN5O6/c1-35(2,3)29-31(44)39-21-9-8-11-25-12-14-26(15-13-25)23-37(48,33(46)40-29)20-10-22-43(24-27-16-18-28(38)19-17-27)42-32(45)30(36(4,5)6)41-34(47)49-7/h8-9,12-19,29-30,48H,10-11,20-24H2,1-7H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/b9-8-/t29-,30-,37-/m1/s1 | | Definition date: | 2013-03-01 | | Last modified: | 2014-09-05 | | Release date: | 2013-11-06 | | Identifier: | methyl {(2S)-1-[2-(4-bromobenzyl)-2-{3-[(3R,6S,10Z)-6-tert-butyl-3-hydroxy-4,7-dioxo-5,8-diazabicyclo[11.2.2]heptadeca-1(15),10,13,16-tetraen-3-yl]propyl}hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate |
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 | | M8O | | Name: | 4-Maleylacetoacetic acid | | Formula: | C8 H8 O6 | | SMILES: | O=C(/C=CC(=O)O)CC(=O)CC(=O)O | | InChi: | InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14) | | Definition date: | 2012-12-03 | | Last modified: | 2014-09-05 | | Release date: | 2013-07-24 | | Identifier: | (2Z)-4,6-dioxooct-2-enedioic acid |
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 | | A64 | | Name: | 4'-ISOPROPYLFLAVONE | | Formula: | C18 H16 O2 | | SMILES: | O=C1c3c(OC(=C1)c2ccc(cc2)C(C)C)cccc3 | | InChi: | InChI=1S/C18H16O2/c1-12(2)13-7-9-14(10-8-13)18-11-16(19)15-5-3-4-6-17(15)20-18/h3-12H,1-2H3 | | Definition date: | 2013-06-07 | | Last modified: | 2014-09-05 | | Release date: | 2013-10-30 | | Identifier: | 2-[4-(propan-2-yl)phenyl]-4H-chromen-4-one |
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 | | A6J | | Name: | (3-Deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-b-D-galactopyranosyl)-(3-deoxy-3-(2,3,5,6-tetra-fluoro-4-methoxy-benzamido)-2-O-sulfo-b-D-galactopyranosyl)-sulfide | | Formula: | C28 H28 F8 N2 O15 S2 | | SMILES: | Fc1c(F)c(OC)c(F)c(F)c1C(=O)NC2C(O)C(OC(CO)C2O)SC4OC(C(O)C(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)C4OS(=O)(=O)O)CO | | InChi: | InChI=1S/C28H28F8N2O15S2/c1-49-22-13(33)9(29)7(10(30)14(22)34)25(44)37-17-19(41)5(3-39)51-27(21(17)43)54-28-24(53-55(46,47)48)18(20(42)6(4-40)52-28)38-26(45)8-11(31)15(35)23(50-2)16(36)12(8)32/h5-6,17-21,24,27-28,39-43H,3-4H2,1-2H3,(H,37,44)(H,38,45)(H,46,47,48)/t5-,6-,17+,18+,19+,20+,21-,24-,27+,28+/m1/s1 | | Definition date: | 2013-05-07 | | Last modified: | 2014-09-05 | | Release date: | 2014-05-21 | | Identifier: | 3-deoxy-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-beta-D-galactopyranosyl 3-deoxy-2-O-sulfo-3-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]-1-thio-beta-D-galactopyranoside |
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 | | A8P | | Name: | 8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol | | Formula: | C23 H42 N7 O12 P2 | | SMILES: | O=P(OCC1[NH2+]CC(O)C1O)(O)OP(=O)(O)OCC4OC(n3c(nc2c(ncnc23)N)NCCCCCCCC)C(O)C4O | | InChi: | InChI=1S/C23H41N7O12P2/c1-2-3-4-5-6-7-8-25-23-29-16-20(24)27-12-28-21(16)30(23)22-19(34)18(33)15(41-22)11-40-44(37,38)42-43(35,36)39-10-13-17(32)14(31)9-26-13/h12-15,17-19,22,26,31-34H,2-11H2,1H3,(H,25,29)(H,35,36)(H,37,38)(H2,24,27,28)/p+1/t13-,14+,15-,17-,18-,19-,22-/m1/s1 | | Definition date: | 2012-07-10 | | Last modified: | 2014-09-05 | | Release date: | 2012-12-14 | | Identifier: | 5'-O-[(S)-{[(R)-{[(2R,3R,4S)-3,4-dihydroxypyrrolidinium-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-8-(octylamino)adenosine |
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 | | A9T | | Name: | 2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE | | Formula: | C27 H27 Cl N4 O2 | | SMILES: | O=C(N)c1cc2nc(nc2cc1)c5ccc(OCC4CCN(Cc3ccc(Cl)cc3)CC4)cc5 | | InChi: | InChI=1S/C27H27ClN4O2/c28-22-6-1-18(2-7-22)16-32-13-11-19(12-14-32)17-34-23-8-3-20(4-9-23)27-30-24-10-5-21(26(29)33)15-25(24)31-27/h1-10,15,19H,11-14,16-17H2,(H2,29,33)(H,30,31) | | Definition date: | 2011-11-28 | | Last modified: | 2014-09-05 | | Release date: | 2012-10-05 | | Identifier: | 2-(4-{[1-(4-chlorobenzyl)piperidin-4-yl]methoxy}phenyl)-1H-benzimidazole-5-carboxamide |
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 | | A9U | | Name: | 2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE | | Formula: | C27 H28 N4 O2 | | SMILES: | O=C(N)c1ccc2nc(nc2c1)c5ccc(OCC4CCN(Cc3ccccc3)CC4)cc5 | | InChi: | InChI=1S/C27H28N4O2/c28-26(32)22-8-11-24-25(16-22)30-27(29-24)21-6-9-23(10-7-21)33-18-20-12-14-31(15-13-20)17-19-4-2-1-3-5-19/h1-11,16,20H,12-15,17-18H2,(H2,28,32)(H,29,30) | | Definition date: | 2011-11-28 | | Last modified: | 2014-09-05 | | Release date: | 2012-10-05 | | Identifier: | 2-{4-[(1-benzylpiperidin-4-yl)methoxy]phenyl}-1H-benzimidazole-6-carboxamide |
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 | | AAV | | Name: | N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide | | Formula: | C24 H24 N6 O3 | | SMILES: | O=C(c4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4)C)Nc5nocc5 | | InChi: | InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31) | | Definition date: | 2011-12-01 | | Last modified: | 2014-09-05 | | Identifier: | 4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]-N-(1,2-oxazol-3-yl)benzamide |
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 | | MG2 | | Name: | (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide | | Formula: | C16 H18 F3 N3 O3 S | | SMILES: | O=C(NC1(C=[N@H])CC1)C3NCC(S(=O)(=O)c2ccccc2C(F)(F)F)C3 | | InChi: | InChI=1S/C16H18F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,9-10,12,20-21H,5-8H2,(H,22,23)/b20-9+/t10-,12+/m1/s1 | | Definition date: | 2013-06-07 | | Last modified: | 2014-09-05 | | Release date: | 2013-11-27 | | Identifier: | (4R)-N-{1-[(E)-iminomethyl]cyclopropyl}-4-{[2-(trifluoromethyl)phenyl]sulfonyl}-L-prolinamide |
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 | | 78C | | Name: | CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE | | Formula: | C15 H17 N O3 | | SMILES: | O=C(OC1CCCC1)N3C(=O)CC3c2ccccc2 | | InChi: | InChI=1S/C15H17NO3/c17-14-10-13(11-6-2-1-3-7-11)16(14)15(18)19-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2/t13-/m0/s1 | | Definition date: | 2013-02-11 | | Last modified: | 2014-09-05 | | Release date: | 2013-05-22 | | Identifier: | cyclopentyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate |
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