 | | MB2 | | Name: | 5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide | | Formula: | C12 H11 F N4 O5 S2 | | SMILES: | O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(F)cc1)cc2)N | | InChi: | InChI=1S/C12H11FN4O5S2/c13-8-1-4-10(5-2-8)24(21,22)17-12(18)16-9-3-6-11(15-7-9)23(14,19)20/h1-7H,(H2,14,19,20)(H2,16,17,18) | | Definition date: | 2013-05-23 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 5-({[(4-fluorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide |
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 | | MB4 | | Name: | 5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide | | Formula: | C13 H14 N4 O5 S2 | | SMILES: | O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccccc1C)cc2)N | | InChi: | InChI=1S/C13H14N4O5S2/c1-9-4-2-3-5-11(9)24(21,22)17-13(18)16-10-6-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18) | | Definition date: | 2013-05-23 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 5-({[(2-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide |
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 | | MB6 | | Name: | 5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide | | Formula: | C12 H11 Cl N4 O5 S2 | | SMILES: | O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)cc2)N | | InChi: | InChI=1S/C12H11ClN4O5S2/c13-8-1-4-10(5-2-8)24(21,22)17-12(18)16-9-3-6-11(15-7-9)23(14,19)20/h1-7H,(H2,14,19,20)(H2,16,17,18) | | Definition date: | 2013-05-23 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 5-({[(4-chlorophenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide |
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 | | MB7 | | Name: | 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide | | Formula: | C13 H14 N4 O5 S2 | | SMILES: | O=S(=O)(c2ncc(NC(=O)NS(=O)(=O)c1ccc(cc1)C)cc2)N | | InChi: | InChI=1S/C13H14N4O5S2/c1-9-2-5-11(6-3-9)24(21,22)17-13(18)16-10-4-7-12(15-8-10)23(14,19)20/h2-8H,1H3,(H2,14,19,20)(H2,16,17,18) | | Definition date: | 2013-05-23 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide |
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 | | D00 | | Name: | 2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate) | | Formula: | C11 H18 N3 O7 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)N=C(NCC)C=C1)CC2O | | InChi: | InChI=1S/C11H18N3O7P/c1-2-12-9-3-4-14(11(16)13-9)10-5-7(15)8(21-10)6-20-22(17,18)19/h3-4,7-8,10,15H,2,5-6H2,1H3,(H,12,13,16)(H2,17,18,19)/t7-,8+,10+/m0/s1 | | Definition date: | 2014-06-06 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate) |
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 | | 2B2 | | Name: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide | | Formula: | C14 H13 F3 N2 O S | | SMILES: | FC(F)(F)CCNC(=O)c2ccc(c1nc(sc1)C)cc2 | | InChi: | InChI=1S/C14H13F3N2OS/c1-9-19-12(8-21-9)10-2-4-11(5-3-10)13(20)18-7-6-14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,20) | | Definition date: | 2013-08-13 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide |
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 | | 2B3 | | Name: | 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide | | Formula: | C17 H20 F3 N3 O3 S2 | | SMILES: | O=S(=O)(NCc1nc(cs1)c2ccc(C(=O)NCCC(F)(F)F)cc2)CCC | | InChi: | InChI=1S/C17H20F3N3O3S2/c1-2-9-28(25,26)22-10-15-23-14(11-27-15)12-3-5-13(6-4-12)16(24)21-8-7-17(18,19)20/h3-6,11,22H,2,7-10H2,1H3,(H,21,24) | | Definition date: | 2013-08-13 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide |
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 | | 2D1 | | Name: | N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide | | Formula: | C15 H20 N2 O2 S2 | | SMILES: | O=S(=O)(NCCC(C)C)c2ccc(c1nc(sc1)C)cc2 | | InChi: | InChI=1S/C15H20N2O2S2/c1-11(2)8-9-16-21(18,19)14-6-4-13(5-7-14)15-10-20-12(3)17-15/h4-7,10-11,16H,8-9H2,1-3H3 | | Definition date: | 2013-08-13 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide |
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 | | 2G1 | | Name: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide | | Formula: | C13 H13 F3 N2 O2 S2 | | SMILES: | FC(F)(F)CCNS(=O)(=O)c2ccc(c1nc(sc1)C)cc2 | | InChi: | InChI=1S/C13H13F3N2O2S2/c1-9-18-12(8-21-9)10-2-4-11(5-3-10)22(19,20)17-7-6-13(14,15)16/h2-5,8,17H,6-7H2,1H3 | | Definition date: | 2013-08-13 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide |
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 | | 2H2 | | Name: | 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide | | Formula: | C19 H17 F3 N2 O3 S | | SMILES: | O=S(=O)(NCC#Cc1ccc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2 | | InChi: | InChI=1S/C19H17F3N2O3S/c20-19(21,22)12-14-23-18(25)16-10-8-15(9-11-16)5-4-13-24-28(26,27)17-6-2-1-3-7-17/h1-3,6-11,24H,12-14H2,(H,23,25) | | Definition date: | 2013-08-13 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | 4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide |
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 | | IOR | | Name: | N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine | | Formula: | C9 H16 N4 O3 | | SMILES: | O=C1N=C(NCCCC(C(=O)O)N)NC1C | | InChi: | InChI=1S/C9H16N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H,15,16)(H2,11,12,13,14)/t5-,6+/m1/s1 | | Definition date: | 2014-05-28 | | Last modified: | 2014-06-20 | | Release date: | 2014-06-25 | | Identifier: | N~5~-[(5R)-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl]-L-ornithine |
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 | | 2GK | | Name: | (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid | | Formula: | C11 H9 B O4 S | | SMILES: | O=C(O)C=Cc1c2ccccc2sc1B(O)O | | InChi: | InChI=1S/C11H9BO4S/c13-10(14)6-5-8-7-3-1-2-4-9(7)17-11(8)12(15)16/h1-6,15-16H,(H,13,14)/b6-5+ | | Definition date: | 2014-02-21 | | Last modified: | 2014-06-19 | | Release date: | 2014-06-18 | | Identifier: | (2E)-3-[2-(dihydroxyboranyl)-1-benzothiophen-3-yl]prop-2-enoic acid |
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 | | J96 | | Name: | N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid | | Formula: | C59 H99 N7 O24 S | | SMILES: | O=C(O)C(NC(=O)NC(C(=O)O)CCCCNC(=O)Cc3ccccc3OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC12)CCC(=O)O | | InChi: | InChI=1S/C59H99N7O24S/c67-51(11-4-3-10-50-55-48(44-91-50)65-59(77)66-55)61-16-19-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-18-14-52(68)62-17-20-90-49-9-2-1-7-45(49)43-53(69)60-15-6-5-8-46(56(72)73)63-58(76)64-47(57(74)75)12-13-54(70)71/h1-2,7,9,46-48,50,55H,3-6,8,10-44H2,(H,60,69)(H,61,67)(H,62,68)(H,70,71)(H,72,73)(H,74,75)(H2,63,64,76)(H2,65,66,77)/t46-,47-,48-,50-,55-/m0/s1 | | Definition date: | 2013-12-09 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-{[(1S)-1-carboxy-5-({[2-({4,44-dioxo-48-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-7,10,13,16,19,22,25,28,31,34,37,40-dodecaoxa-3,43-diazaoctatetracont-1-yl}oxy)phenyl]acetyl}amino)pentyl]carbamoyl}-L-glutamic acid |
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 | | X29 | | Name: | 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol | | Formula: | C12 H7 Br Cl N3 O2 | | SMILES: | Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O | | InChi: | InChI=1S/C12H7BrClN3O2/c13-6-1-2-11-15-16-12(17(11)5-6)7-3-8(14)10(19)4-9(7)18/h1-5,18-19H | | Definition date: | 2013-06-24 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol |
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 | | L5Y | | Name: | 2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol | | Formula: | C14 H12 F3 N5 O | | SMILES: | FC(F)(F)c3nc(c2nnc1cnccc12)cc(NCCO)c3 | | InChi: | InChI=1S/C14H12F3N5O/c15-14(16,17)12-6-8(19-3-4-23)5-10(20-12)13-9-1-2-18-7-11(9)21-22-13/h1-2,5-7,23H,3-4H2,(H,19,20)(H,21,22) | | Definition date: | 2013-10-18 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | 2-{[2-(1H-pyrazolo[3,4-c]pyridin-3-yl)-6-(trifluoromethyl)pyridin-4-yl]amino}ethanol |
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 | | 2QF | | Name: | N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide | | Formula: | C22 H16 F2 N2 O3 S | | SMILES: | Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4cc3cccn3cc4 | | InChi: | InChI=1S/C22H16F2N2O3S/c23-17-11-18(24)13-21(12-17)30(28,29)20-5-3-15(4-6-20)14-25-22(27)16-7-9-26-8-1-2-19(26)10-16/h1-13H,14H2,(H,25,27) | | Definition date: | 2014-01-13 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide |
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 | | 2QG | | Name: | 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine | | Formula: | C19 H22 Cl N5 O | | SMILES: | Clc2ccc(OCCCCCC/N=C(NC#N)Nc1ccncc1)cc2 | | InChi: | InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25) | | Definition date: | 2014-01-08 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | 2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine |
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 | | 2RM | | Name: | N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-carboxamide | | Formula: | C22 H16 F2 N2 O3 S | | SMILES: | Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c4ccc3cccn3c4 | | InChi: | InChI=1S/C22H16F2N2O3S/c23-17-10-18(24)12-21(11-17)30(28,29)20-7-3-15(4-8-20)13-25-22(27)16-5-6-19-2-1-9-26(19)14-16/h1-12,14H,13H2,(H,25,27) | | Definition date: | 2014-01-13 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-6-carboxamide |
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 | | M1V | | Name: | mesobiliverdin IX(alpha) | | Formula: | C33 H38 N4 O6 | | SMILES: | CCC1=C(C)C(NC1=O)=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4CC)C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O | | InChi: | InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-15,35H,7-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,28-15- | | Definition date: | 2013-07-31 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | 3-[5-[(Z)-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(Z)-[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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 | | 2VP | | Name: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid | | Formula: | C21 H24 O2 | | SMILES: | O=C(O)C=C(C=CC=C(/C=C2/c1cc(ccc1CCC2)C)C)C | | InChi: | InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-19-9-5-8-18-11-10-17(3)13-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,19-12+ | | Definition date: | 2014-02-26 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(7-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid |
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 | | 2VR | | Name: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid | | Formula: | C21 H24 O2 | | SMILES: | O=C(O)C=C(C=CC=C(/C=C2/c1c(cccc1CCC2)C)C)C | | InChi: | InChI=1S/C21H24O2/c1-15(7-4-8-16(2)14-20(22)23)13-19-12-6-11-18-10-5-9-17(3)21(18)19/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,19-13+ | | Definition date: | 2014-02-26 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(8-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid |
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 | | 2VZ | | Name: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(6-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid | | Formula: | C21 H24 O2 | | SMILES: | O=C(O)C=C(C=CC=C(/C=C2/c1ccc(cc1CCC2)C)C)C | | InChi: | InChI=1S/C21H24O2/c1-15(6-4-7-16(2)14-21(22)23)12-18-8-5-9-19-13-17(3)10-11-20(18)19/h4,6-7,10-14H,5,8-9H2,1-3H3,(H,22,23)/b7-4+,15-6-,16-14+,18-12+ | | Definition date: | 2014-02-28 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(6-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid |
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 | | 2W0 | | Name: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid | | Formula: | C21 H24 O2 | | SMILES: | O=C(O)C=C(C=CC=C(/C=C2/c1cccc(c1CCC2)C)C)C | | InChi: | InChI=1S/C21H24O2/c1-15(7-4-8-16(2)14-21(22)23)13-18-10-6-11-19-17(3)9-5-12-20(18)19/h4-5,7-9,12-14H,6,10-11H2,1-3H3,(H,22,23)/b8-4+,15-7-,16-14+,18-13+ | | Definition date: | 2014-02-28 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | (2E,4E,6Z,8E)-3,7-dimethyl-8-(5-methyl-3,4-dihydronaphthalen-1(2H)-ylidene)octa-2,4,6-trienoic acid |
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 | | 2ZY | | Name: | (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one | | Formula: | C13 H9 F5 N2 O2 | | SMILES: | O=C1C(N=C(N1CC(F)(F)F)C)=Cc2cc(F)c(O)c(F)c2 | | InChi: | InChI=1S/C13H9F5N2O2/c1-6-19-10(12(22)20(6)5-13(16,17)18)4-7-2-8(14)11(21)9(15)3-7/h2-4,21H,5H2,1H3/b10-4- | | Definition date: | 2014-05-06 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | (5Z)-5-(3,5-difluoro-4-hydroxybenzylidene)-2-methyl-3-(2,2,2-trifluoroethyl)-3,5-dihydro-4H-imidazol-4-one |
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 | | 2ZZ | | Name: | (5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one | | Formula: | C12 H11 Br N2 O | | SMILES: | O=C1C(N=C(N1C)C)=Cc2cccc(Br)c2 | | InChi: | InChI=1S/C12H11BrN2O/c1-8-14-11(12(16)15(8)2)7-9-4-3-5-10(13)6-9/h3-7H,1-2H3/b11-7- | | Definition date: | 2014-05-05 | | Last modified: | 2014-06-13 | | Release date: | 2014-06-18 | | Identifier: | (5Z)-5-(3-bromobenzylidene)-2,3-dimethyl-3,5-dihydro-4H-imidazol-4-one |
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