 | | 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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 | | 1T6 | | Name: | 5-aminocarbonyl-2-[3-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-2,3-dihydro-1H-quinolin-2-yl]phenyl]benzoic acid | | Formula: | C31 H28 N4 O3 | | SMILES: | O=C(O)c1cc(C(=O)N)ccc1c2cccc(c2)C5Nc3ccc(C(=[N@H])N)cc3C(c4ccccc4)(C5)C | | InChi: | InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)/t27-,31+/m0/s1 | | Definition date: | 2013-11-02 | | Last modified: | 2014-09-05 | | Release date: | 2014-02-12 | | Identifier: | 3'-[(2S,4R)-6-carbamimidoyl-4-methyl-4-phenyl-1,2,3,4-tetrahydroquinolin-2-yl]-4-carbamoylbiphenyl-2-carboxylic acid |
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 | | 1TD | | Name: | 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid | | Formula: | C16 H11 N O3 | | SMILES: | O=C(O)c1cccc(c1)C=C3/c2ccccc2NC3=O | | InChi: | InChI=1S/C16H11NO3/c18-15-13(12-6-1-2-7-14(12)17-15)9-10-4-3-5-11(8-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+ | | Definition date: | 2013-11-22 | | Last modified: | 2014-09-05 | | Release date: | 2014-03-05 | | Identifier: | 3-[(E)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]benzoic acid |
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 | | 1TN | | Name: | 5-hexyl-2-(2-nitrophenoxy)phenol | | Formula: | C18 H21 N O4 | | SMILES: | [O-][N+](=O)c2c(Oc1ccc(cc1O)CCCCCC)cccc2 | | InChi: | InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3 | | Definition date: | 2014-02-10 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-30 | | Identifier: | 5-hexyl-2-(2-nitrophenoxy)phenol |
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 | | MJF | | Name: | [(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid | | Formula: | C18 H15 Cl O5 | | SMILES: | O=C(c1ccc(Cl)cc1)CC(c2ccccc2)C(C(=O)O)C(=O)O | | InChi: | InChI=1S/C18H15ClO5/c19-13-8-6-12(7-9-13)15(20)10-14(11-4-2-1-3-5-11)16(17(21)22)18(23)24/h1-9,14,16H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1 | | Definition date: | 2012-05-30 | | Last modified: | 2014-09-05 | | Release date: | 2012-09-28 | | Identifier: | [(1R)-3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]propanedioic acid |
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 | | 1US | | Name: | 2-(2-chloranylphenoxy)-5-hexyl-phenol | | Formula: | C18 H21 Cl O2 | | SMILES: | Clc2ccccc2Oc1ccc(cc1O)CCCCCC | | InChi: | InChI=1S/C18H21ClO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3 | | Definition date: | 2014-02-15 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-30 | | Identifier: | 2-(2-chlorophenoxy)-5-hexylphenol |
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 | | 1VE | | Name: | (4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone | | Formula: | C17 H13 N5 O3 | | SMILES: | O=C(c3cccc(OCc2nc1ccccc1n2)c3)c4nonc4N | | InChi: | InChI=1S/C17H13N5O3/c18-17-15(21-25-22-17)16(23)10-4-3-5-11(8-10)24-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H2,18,22)(H,19,20) | | Definition date: | 2014-02-18 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-02 | | Identifier: | (4-amino-1,2,5-oxadiazol-3-yl)[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone |
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 | | 1VJ | | Name: | ethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate | | Formula: | C13 H13 N3 O5 | | SMILES: | O=C(c1cccc(OCC(=O)OCC)c1)c2nonc2N | | InChi: | InChI=1S/C13H13N3O5/c1-2-19-10(17)7-20-9-5-3-4-8(6-9)12(18)11-13(14)16-21-15-11/h3-6H,2,7H2,1H3,(H2,14,16) | | Definition date: | 2014-02-20 | | Last modified: | 2014-09-05 | | Release date: | 2014-04-02 | | Identifier: | ethyl {3-[(4-amino-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy}acetate |
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 | | 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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 | | MM9 | | Name: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-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)N(C)C)C2CCCCC2)CC3 | | InChi: | InChI=1S/C24H36N6O3/c1-29(2)20(31)15-27-21(17-6-4-3-5-7-17)24(33)30-13-12-19(30)23(32)28-14-16-8-10-18(11-9-16)22(25)26/h8-11,17,19,21,27H,3-7,12-15H2,1-2H3,(H3,25,26)(H,28,32)/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-(dimethylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide |
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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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 | | 7I1 | | Name: | 3-methyl-N-(naphthalen-1-ylmethyl)-4-piperidin-4-yloxy-1-benzofuran-2-carboxamide | | Formula: | C26 H26 N2 O3 | | SMILES: | O=C(NCc2c1ccccc1ccc2)c5oc4cccc(OC3CCNCC3)c4c5C | | InChi: | InChI=1S/C26H26N2O3/c1-17-24-22(30-20-12-14-27-15-13-20)10-5-11-23(24)31-25(17)26(29)28-16-19-8-4-7-18-6-2-3-9-21(18)19/h2-11,20,27H,12-16H2,1H3,(H,28,29) | | Definition date: | 2012-07-06 | | Last modified: | 2014-09-05 | | Release date: | 2012-10-12 | | Identifier: | 3-methyl-N-(naphthalen-1-ylmethyl)-4-(piperidin-4-yloxy)-1-benzofuran-2-carboxamide |
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 | | 7KW | | Name: | N-phenyl-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine | | Formula: | C19 H15 N5 | | SMILES: | n2c(c1ccccc1)c(cn2)c3nc(ncc3)Nc4ccccc4 | | InChi: | InChI=1S/C19H15N5/c1-3-7-14(8-4-1)18-16(13-21-24-18)17-11-12-20-19(23-17)22-15-9-5-2-6-10-15/h1-13H,(H,21,24)(H,20,22,23) | | Definition date: | 2013-08-23 | | Last modified: | 2014-09-05 | | Release date: | 2013-10-23 | | Identifier: | N-phenyl-4-(3-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine |
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 | | MUX | | Name: | (4-methyl-2-oxidanylidene-chromen-7-yl) hydrogen sulfate | | Formula: | C10 H8 O6 S | | SMILES: | O=S(=O)(O)Oc2ccc1c(OC(=O)C=C1C)c2 | | InChi: | InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14) | | Definition date: | 2014-02-21 | | Last modified: | 2014-09-05 | | Release date: | 2014-03-26 | | Identifier: | 4-methyl-2-oxo-2H-chromen-7-yl hydrogen sulfate |
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 | | MVF | | Name: | (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide | | Formula: | C22 H32 N6 O3 | | SMILES: | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)N)C2CCCCC2)CC3 | | InChi: | InChI=1S/C22H32N6O3/c23-18(29)13-26-19(15-4-2-1-3-5-15)22(31)28-11-10-17(28)21(30)27-12-14-6-8-16(9-7-14)20(24)25/h6-9,15,17,19,26H,1-5,10-13H2,(H2,23,29)(H3,24,25)(H,27,30)/t17-,19+/m0/s1 | | Definition date: | 2012-09-14 | | Last modified: | 2014-09-05 | | Release date: | 2013-01-11 | | Identifier: | (2S)-1-{(2R)-2-[(2-amino-2-oxoethyl)amino]-2-cyclohexylacetyl}-N-(4-carbamimidoylbenzyl)azetidine-2-carboxamide |
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 | | 7P9 | | Name: | [(2R)-2-heptanoyloxy-3-phosphonooxy-propyl] nonanoate | | Formula: | C19 H37 O8 P | | SMILES: | O=C(OC(COP(=O)(O)O)COC(=O)CCCCCC)CCCCCCCC | | InChi: | InChI=1S/C19H37O8P/c1-3-5-7-9-10-12-14-19(21)27-17(16-26-28(22,23)24)15-25-18(20)13-11-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1 | | Definition date: | 2013-03-06 | | Last modified: | 2014-09-05 | | Release date: | 2014-03-26 | | Identifier: | (2R)-1-(heptanoyloxy)-3-(phosphonooxy)propan-2-yl nonanoate |
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 | | 7RD | | Name: | (R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE | | Formula: | C14 H19 N3 O2 S | | SMILES: | O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C | | InChi: | InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1 | | Definition date: | 2013-09-19 | | Last modified: | 2014-09-05 | | Release date: | 2013-10-09 | | Identifier: | (5R)-3-(4-azidobutyl)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one |
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 | | 7RO | | Name: | tert-butyl 6-((2-chloro-4-(dimethylcarbamoyl)phenyl)amino)-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate | | Formula: | C25 H27 Cl N6 O3 | | SMILES: | O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n(c(c2cn(nc2)C)c3)C(=O)OC(C)(C)C)c4 | | InChi: | InChI=1S/C25H27ClN6O3/c1-25(2,3)35-24(34)32-20(17-13-28-31(6)14-17)10-16-12-27-22(11-21(16)32)29-19-8-7-15(9-18(19)26)23(33)30(4)5/h7-14H,1-6H3,(H,27,29) | | Definition date: | 2013-09-05 | | Last modified: | 2014-09-05 | | Release date: | 2013-12-04 | | Identifier: | tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate |
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 | | 3X3 | | Name: | 5-[2-(FURAN-2-YLMETHOXY)PHENYL]-2-PHENYLTETRAZOLE | | Formula: | C18 H14 N4 O2 | | SMILES: | O(c3c(c1nn(nn1)c2ccccc2)cccc3)Cc4occc4 | | InChi: | InChI=1S/C18H14N4O2/c1-2-7-14(8-3-1)22-20-18(19-21-22)16-10-4-5-11-17(16)24-13-15-9-6-12-23-15/h1-12H,13H2 | | Definition date: | 2013-05-18 | | Last modified: | 2014-09-05 | | Release date: | 2013-09-18 | | Identifier: | 5-[2-(furan-2-ylmethoxy)phenyl]-2-phenyl-2H-tetrazole |
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