| YLC | Name: | 5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine | Formula: | C20 H30 N7 O9 P | SMILES: | O=C(/C=C/C)NCCCCC(N)C(=O)OP([O-])(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | InChi: | InChI=1S/C20H30N7O9P/c1-2-5-13(28)23-7-4-3-6-11(21)20(31)36-37(32,33)34-8-12-15(29)16(30)19(35-12)27-10-26-14-17(22)24-9-25-18(14)27/h2,5,9-12,15-16,19,29-30H,3-4,6-8,21H2,1H3,(H,23,28)(H,32,33)(H2,22,24,25)/p-1/b5-2+/t11-,12-,15-,16-,19-/m1/s1 | Definition date: | 2013-11-28 | Last modified: | 2014-03-21 | Release date: | 2014-03-26 | Identifier: | 5'-O-[({(2R)-2-amino-6-[(2E)-but-2-enoylamino]hexanoyl}oxy)phosphinato]adenosine |
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| P00 | Name: | (2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid | Formula: | C12 H18 N3 O8 P | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(C=NOCC[CH](N)C(O)=O)c1O | InChi: | InChI=1S/C12H18N3O8P/c1-7-11(16)9(5-15-22-3-2-10(13)12(17)18)8(4-14-7)6-23-24(19,20)21/h4-5,10,16H,2-3,6,13H2,1H3,(H,17,18)(H2,19,20,21)/b15-5+/t10-/m0/s1 | Definition date: | 2013-03-06 | Last modified: | 2014-03-21 | Release date: | 2014-03-26 | Identifier: | (2S)-2-azanyl-4-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]oxy-butanoic acid |
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| JYI | Name: | 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid | Formula: | C27 H23 Cl O2 | SMILES: | O=C(O)c1ccc(c(Cl)c1)C=Cc4ccc2c(C(=CCC2(C)C)c3ccccc3)c4 | InChi: | InChI=1S/C27H23ClO2/c1-27(2)15-14-22(19-6-4-3-5-7-19)23-16-18(9-13-24(23)27)8-10-20-11-12-21(26(29)30)17-25(20)28/h3-14,16-17H,15H2,1-2H3,(H,29,30)/b10-8+ | Definition date: | 2013-04-08 | Last modified: | 2014-03-14 | Release date: | 2014-03-19 | Identifier: | 3-chloro-4-[(E)-2-(5,5-dimethyl-8-phenyl-5,6-dihydronaphthalen-2-yl)ethenyl]benzoic acid |
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| 2B1 | Name: | (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate | Formula: | C15 H15 N4 O5 P S | SMILES: | O=P(O)(O)OCc1cnc(c(O)c1C/N=N/c2nc3ccccc3s2)C | InChi: | InChI=1S/C15H15N4O5PS/c1-9-14(20)11(10(6-16-9)8-24-25(21,22)23)7-17-19-15-18-12-4-2-3-5-13(12)26-15/h2-6,20H,7-8H2,1H3,(H2,21,22,23)/b19-17+ | Definition date: | 2013-09-18 | Last modified: | 2014-02-28 | Release date: | 2014-03-05 | Identifier: | (4-{[(E)-1,3-benzothiazol-2-yldiazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
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| 2B6 | Name: | (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate | Formula: | C16 H15 N4 O6 P S | SMILES: | O=P(O)(O)OCc1cnc(c(O)c1C/N=N/C(=O)c2nc3ccccc3s2)C | InChi: | InChI=1S/C16H15N4O6PS/c1-9-14(21)11(10(6-17-9)8-26-27(23,24)25)7-18-20-15(22)16-19-12-4-2-3-5-13(12)28-16/h2-6,21H,7-8H2,1H3,(H2,23,24,25)/b20-18+ | Definition date: | 2013-09-18 | Last modified: | 2014-02-28 | Release date: | 2014-03-05 | Identifier: | (4-{[(E)-(1,3-benzothiazol-2-ylcarbonyl)diazenyl]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
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| 2B9 | Name: | [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate | Formula: | C14 H15 N4 O6 P | SMILES: | O=P(OCC=1C(C(O)=C(NC=1)C)=CN=NC(=O)c2ccncc2)(O)O | InChi: | InChI=1S/C14H15N4O6P/c1-9-13(19)12(11(6-16-9)8-24-25(21,22)23)7-17-18-14(20)10-2-4-15-5-3-10/h2-7,16,19H,8H2,1H3,(H2,21,22,23)/b12-7-,18-17+ | Definition date: | 2013-09-18 | Last modified: | 2014-02-28 | Release date: | 2014-03-05 | Identifier: | [(4Z)-5-hydroxy-6-methyl-4-{[(E)-(pyridin-4-ylcarbonyl)diazenyl]methylidene}-1,4-dihydropyridin-3-yl]methyl dihydrogen phosphate |
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| M95 | Name: | (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide | Formula: | C20 H19 N3 O3 | SMILES: | O=C3N=C(C=CC(=O)NC(Cc1ccccc1)CO)Nc2ccccc23 | InChi: | InChI=1S/C20H19N3O3/c24-13-15(12-14-6-2-1-3-7-14)21-19(25)11-10-18-22-17-9-5-4-8-16(17)20(26)23-18/h1-11,15,24H,12-13H2,(H,21,25)(H,22,23,26)/b11-10+/t15-/m0/s1 | Definition date: | 2013-06-17 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | (2E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-oxo-1,4-dihydroquinazolin-2-yl)prop-2-enamide |
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| 26J | Name: | 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form | Formula: | C20 H25 F3 N4 O2 S | SMILES: | FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCN(CC3CCCCC3)CC4)NO | InChi: | InChI=1S/C20H25F3N4O2S/c21-20(22,23)14-10-15-17(16(11-14)25-29)30-19(24-18(15)28)27-8-6-26(7-9-27)12-13-4-2-1-3-5-13/h10-11,13,25,29H,1-9,12H2 | Definition date: | 2013-08-30 | Last modified: | 2014-02-14 | Release date: | 2014-02-19 | Identifier: | 2-[4-(cyclohexylmethyl)piperazin-1-yl]-8-(hydroxyamino)-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one |
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| 1QF | Name: | N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide | Formula: | C27 H29 N5 S2 | SMILES: | s1cccc1C(=[N@H])Nc2ccc(cc2)CCN(CC)Cc3cc(ccc3)NC(=[N@H])c4sccc4 | InChi: | InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31) | Definition date: | 2013-04-26 | Last modified: | 2014-02-07 | Release date: | 2014-02-12 | Identifier: | N-(4-{2-[ethyl(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide |
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| 906 | Name: | 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one | Formula: | C23 H31 N5 O3 | SMILES: | O=C2N(c1ccnc(N)c1)CCN2CCC(CCOc3ccc(C=NOCC)cc3)C | InChi: | InChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+/t18-/m0/s1 | Definition date: | 2013-11-12 | Last modified: | 2014-02-07 | Release date: | 2014-02-12 | Identifier: | 1-(2-aminopyridin-4-yl)-3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]imidazolidin-2-one |
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| 2KS | Name: | 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine | Formula: | C22 H27 N O | SMILES: | O(C/C=C/c1ccccc1)C3CCC(c2ccccc2)(CC3)CN | InChi: | InChI=1S/C22H27NO/c23-18-22(20-11-5-2-6-12-20)15-13-21(14-16-22)24-17-7-10-19-8-3-1-4-9-19/h1-12,21H,13-18,23H2/b10-7+/t21-,22- | Definition date: | 2013-11-20 | Last modified: | 2014-02-07 | Release date: | 2014-02-12 | Identifier: | 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine |
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| H44 | Name: | N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide | Formula: | C25 H25 N5 S2 | SMILES: | s1cccc1C(=[N@H])Nc2ccc(cc2)CCNCc3cc(ccc3)NC(=[N@H])c4sccc4 | InChi: | InChI=1S/C25H25N5S2/c26-24(22-6-2-14-31-22)29-20-10-8-18(9-11-20)12-13-28-17-19-4-1-5-21(16-19)30-25(27)23-7-3-15-32-23/h1-11,14-16,28H,12-13,17H2,(H2,26,29)(H2,27,30) | Definition date: | 2013-04-26 | Last modified: | 2014-02-07 | Release date: | 2014-02-12 | Identifier: | N-(4-{2-[(3-{[(E)-imino(thiophen-2-yl)methyl]amino}benzyl)amino]ethyl}phenyl)thiophene-2-carboximidamide |
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| LSJ | Name: | N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide | Formula: | C25 H25 N O4 S | SMILES: | O=S(=O)(Nc1cccc(c1)/C(=C2/c4c(OCc3c2c(OC)ccc3)cccc4)CC)C | InChi: | InChI=1S/C25H25NO4S/c1-4-20(17-9-7-11-19(15-17)26-31(3,27)28)25-21-12-5-6-13-22(21)30-16-18-10-8-14-23(29-2)24(18)25/h5-15,26H,4,16H2,1-3H3/b25-20- | Definition date: | 2013-08-14 | Last modified: | 2014-01-24 | Release date: | 2014-01-29 | Identifier: | N-{3-[(1Z)-1-(10-methoxydibenzo[b,e]oxepin-11(6H)-ylidene)propyl]phenyl}methanesulfonamide |
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| P68 | Name: | 1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea | Formula: | C18 H20 Br N3 O2 | SMILES: | Brc2ccc(NC(=O)NC(c1cccc(C(=NO)C)c1)(C)C)cc2 | InChi: | InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+ | Definition date: | 2013-09-30 | Last modified: | 2013-12-27 | Release date: | 2014-01-01 | Identifier: | 1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea |
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| YRZ | Name: | N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine | Formula: | C13 H18 N6 | SMILES: | n2c(c1c(NCC1)n3nccc23)NC4CCCNC4 | InChi: | InChI=1S/C13H18N6/c1-2-9(8-14-5-1)17-12-10-3-6-15-13(10)19-11(18-12)4-7-16-19/h4,7,9,14-15H,1-3,5-6,8H2,(H,17,18)/t9-/m0/s1 | Definition date: | 2013-09-18 | Last modified: | 2013-12-13 | Release date: | 2013-12-18 | Identifier: | N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine |
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| 16L | Name: | N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide | Formula: | C19 H19 N O2 | SMILES: | O=C(C=C)Nc1cccc(c1)C=Cc2cc(c(O)c(c2)C)C | InChi: | InChI=1S/C19H19NO2/c1-4-18(21)20-17-7-5-6-15(12-17)8-9-16-10-13(2)19(22)14(3)11-16/h4-12,22H,1H2,2-3H3,(H,20,21)/b9-8+ | Definition date: | 2012-10-21 | Last modified: | 2013-11-29 | Release date: | 2013-12-04 | Identifier: | N-{3-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]phenyl}prop-2-enamide |
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| BVB | Name: | 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol | Formula: | C14 H11 Br O2 | SMILES: | Brc2ccc(/C=C/c1cc(O)cc(O)c1)cc2 | InChi: | InChI=1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+ | Definition date: | 2013-09-20 | Last modified: | 2013-11-15 | Release date: | 2013-11-20 | Identifier: | 5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol |
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| 6DS | Name: | (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid | Formula: | C29 H34 F6 O5 | SMILES: | FC(F)(F)C(O)(/C=C/c1ccc(cc1C)C(c2ccc(OCC(O)CCC(=O)O)c(c2)C)(CC)CC)C(F)(F)F | InChi: | InChI=1S/C29H34F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,13-16,23,36,39H,5-6,10,12,17H2,1-4H3,(H,37,38)/b14-13+/t23-/m0/s1 | Definition date: | 2012-11-02 | Last modified: | 2013-11-08 | Release date: | 2013-11-13 | Identifier: | (4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid |
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| DS4 | Name: | [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid | Formula: | C32 H31 F7 O3 | SMILES: | Fc1cc(ccc1CC(=O)O)c2ccc(cc2C)C(c3ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(c3)C)(CC)CC | InChi: | InChI=1S/C32H31F7O3/c1-5-29(6-2,24-10-9-21(19(3)15-24)13-14-30(42,31(34,35)36)32(37,38)39)25-11-12-26(20(4)16-25)22-7-8-23(18-28(40)41)27(33)17-22/h7-17,42H,5-6,18H2,1-4H3,(H,40,41)/b14-13+ | Definition date: | 2013-10-04 | Last modified: | 2013-11-08 | Release date: | 2013-11-13 | Identifier: | [3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid |
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| F46 | Name: | N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide | Formula: | C33 H30 F N3 O5 | SMILES: | Fc2ccc(cc2NC(=O)c1ccccc1)Nc5ccc6C(=O)c4cc(OCCN3CCOCC3)ccc4COc6c5 | InChi: | InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39) | Definition date: | 2011-12-15 | Last modified: | 2013-10-25 | Release date: | 2013-10-30 | Identifier: | N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide |
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| 22J | Name: | (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid | Formula: | C12 H8 F2 O4 | SMILES: | O=C(c1ccccc1F)C(F)C=CC(=O)C(=O)O | InChi: | InChI=1S/C12H8F2O4/c13-8-4-2-1-3-7(8)11(16)9(14)5-6-10(15)12(17)18/h1-6,9H,(H,17,18)/b6-5+/t9-/m1/s1 | Definition date: | 2013-08-23 | Last modified: | 2013-10-04 | Release date: | 2013-10-09 | Identifier: | (3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid |
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| 28V | Name: | N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide | Formula: | C24 H27 N3 O4 S | SMILES: | O=S(=O)(Nc1ccc(cc1)C=Cc2cc(cc(c2OC)C(C)(C)C)C=3C(=O)NN=CC=3)C | InChi: | InChI=1S/C24H27N3O4S/c1-24(2,3)21-15-18(20-12-13-25-26-23(20)28)14-17(22(21)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h6-15,27H,1-5H3,(H,26,28)/b9-6+ | Definition date: | 2013-09-11 | Last modified: | 2013-10-04 | Release date: | 2013-10-09 | Identifier: | N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide |
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| 1W4 | Name: | S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate | Formula: | C25 H24 F N O2 S | SMILES: | O=C(Sc1ccc(F)cc1)c3cc(C=Cc2cc(c(O)c(c2)C)C)cc(N(C)C)c3 | InChi: | InChI=1S/C25H24FNO2S/c1-16-11-18(12-17(2)24(16)28)5-6-19-13-20(15-22(14-19)27(3)4)25(29)30-23-9-7-21(26)8-10-23/h5-15,28H,1-4H3/b6-5+ | Definition date: | 2013-06-27 | Last modified: | 2013-09-27 | Release date: | 2013-10-02 | Identifier: | S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate |
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| 20M | Name: | N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide | Formula: | C22 H28 N6 O4 S2 | SMILES: | O=S(=O)(N2CCC(N1CCCC1)CC2)c3ccc(cc3)CNC5=Nc4c(cncc4)S(=O)(=O)N5 | InChi: | InChI=1S/C22H28N6O4S2/c29-33(30)21-16-23-10-7-20(21)25-22(26-33)24-15-17-3-5-19(6-4-17)34(31,32)28-13-8-18(9-14-28)27-11-1-2-12-27/h3-7,10,16,18H,1-2,8-9,11-15H2,(H2,24,25,26) | Definition date: | 2013-08-13 | Last modified: | 2013-09-20 | Release date: | 2013-09-25 | Identifier: | N-(4-{[4-(pyrrolidin-1-yl)piperidin-1-yl]sulfonyl}benzyl)-2H-pyrido[4,3-e][1,2,4]thiadiazin-3-amine 1,1-dioxide |
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| QUB | Name: | (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine | Formula: | C13 H12 N2 O | SMILES: | O(N=Cc1c2ccccc2ncc1)CC=C | InChi: | InChI=1S/C13H12N2O/c1-2-9-16-15-10-11-7-8-14-13-6-4-3-5-12(11)13/h2-8,10H,1,9H2/b15-10+ | Definition date: | 2013-06-25 | Last modified: | 2013-09-13 | Release date: | 2013-09-18 | Identifier: | (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine |
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