| VKB | Name: | 4-[5-azanyl-6-(phenylmethyl)pyrazin-2-yl]phenol | Formula: | C17 H15 N3 O | SMILES: | Nc1ncc(nc1Cc2ccccc2)c3ccc(O)cc3 | InChi: | InChI=1S/C17H15N3O/c18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13/h1-9,11,21H,10H2,(H2,18,19) | Definition date: | 2021-05-24 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 4-[5-azanyl-6-(phenylmethyl)pyrazin-2-yl]phenol |
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| 0O0 | Name: | 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione | Formula: | C23 H22 N4 O4 | SMILES: | Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C | InChi: | InChI=1S/C23H22N4O4/c1-12-8-6-7-9-16(12)27-22(30)18-13(2)15(10-11-17(18)25(4)23(27)31)20(28)19-14(3)24-26(5)21(19)29/h6-11,29H,1-5H3 | Definition date: | 2021-06-10 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione |
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| X1V | Name: | 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide | Formula: | C26 H32 Cl N5 O5 S3 | SMILES: | CC(C)[CH]1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3 | InChi: | InChI=1S/C26H32ClN5O5S3/c1-15(2)22-26(37)29-13-16-4-3-5-17(12-16)23(34)31-18(14-30-25(36)19-6-7-20(27)40-19)24(35)28-9-11-39-38-10-8-21(33)32-22/h3-7,12,15,18,22H,8-11,13-14H2,1-2H3,(H,28,35)(H,29,37)(H,30,36)(H,31,34)(H,32,33)/t18-,22+/m0/s1 | Synonyms: | macrocycle X1vE | Definition date: | 2020-05-26 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 5-chloranyl-~{N}-[[(4~{S},15~{R})-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide |
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| JEL | Name: | N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine | Formula: | C25 H19 N3 O3 | SMILES: | C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1 | InChi: | InChI=1S/C25H19N3O3/c1-2-7-21-19(6-1)20-12-25(27-14-22(20)28-21)26-13-16-4-3-5-17(10-16)31-18-8-9-23-24(11-18)30-15-29-23/h1-12,14,28H,13,15H2,(H,26,27) | Definition date: | 2021-05-27 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | ~{N}-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9~{H}-pyrido[3,4-b]indol-3-amine |
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| V7Z | Name: | methanesulfonamide | Formula: | C H5 N O2 S | SMILES: | C[S](N)(=O)=O | InChi: | InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4) | Synonyms: | 72879 | Definition date: | 2021-04-26 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | methanesulfonamide |
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| V8Q | Name: | 6-methyl-5-sulfanylidene-2H-1,2,4-triazin-3-one | Formula: | C4 H5 N3 O S | SMILES: | CC1=NNC(=O)NC1=S | InChi: | InChI=1S/C4H5N3OS/c1-2-3(9)5-4(8)7-6-2/h1H3,(H2,5,7,8,9) | Synonyms: | 6-Methyl-5-thioxo-4,5-dihydro-1,2,4-triazin-3(2H)-one | Definition date: | 2021-04-30 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 6-methyl-5-sulfanylidene-2~{H}-1,2,4-triazin-3-one |
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| LB3 | Name: | (9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol | Formula: | C18 H18 F2 N6 O3 | SMILES: | Fc1ccc(cc1F)C1CCNc2nc3c(N)ncnc3n2C2OC1C(O)C2O | InChi: | InChI=1S/C18H18F2N6O3/c19-9-2-1-7(5-10(9)20)8-3-4-22-18-25-11-15(21)23-6-24-16(11)26(18)17-13(28)12(27)14(8)29-17/h1-2,5-6,8,12-14,17,27-28H,3-4H2,(H,22,25)(H2,21,23,24)/t8-,12+,13-,14-,17-/m1/s1 | Definition date: | 2022-03-01 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | (9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol |
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| 9P5 | Name: | (1R,3R)-2-[(S)-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol | Formula: | C19 H27 Cl O8 S | SMILES: | C[S](=O)(=O)c1ccc([CH](O)C2[CH](O)CCC[CH]2O)c(Cl)c1OCCC3OCCO3 | InChi: | InChI=1S/C19H27ClO8S/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15/h5-6,12-13,15-16,18,21-23H,2-4,7-10H2,1H3/t12-,13-,18-/m1/s1 | Definition date: | 2022-03-11 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | (1~{R},3~{R})-2-[(~{S})-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol |
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| 9QL | Name: | 2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1H-pyrazol-3-one | Formula: | C22 H22 N4 O4 | SMILES: | CN1NC(=C(C1=O)C(=O)c2ccc(cc2[N+]([O-])=O)N3CCCCC3)c4ccccc4 | InChi: | InChI=1S/C22H22N4O4/c1-24-22(28)19(20(23-24)15-8-4-2-5-9-15)21(27)17-11-10-16(14-18(17)26(29)30)25-12-6-3-7-13-25/h2,4-5,8-11,14,23H,3,6-7,12-13H2,1H3 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1~{H}-pyrazol-3-one |
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| 9R6 | Name: | (1R,2S,3R)-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol | Formula: | C15 H18 F3 N O4 S | SMILES: | C[S](=O)(=O)c1cc(ccc1[CH](O)[CH](C=N)[CH](O)C2CC2)C(F)(F)F | InChi: | InChI=1S/C15H18F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-8,11,13-14,19-21H,2-3H2,1H3/b19-7-/t11-,13+,14-/m0/s1 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | (1~{R},2~{S},3~{R})-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol |
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| 9US | Name: | 1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione | Formula: | C27 H22 N2 O5 | SMILES: | CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4cccc5ccccc45 | InChi: | InChI=1S/C27H22N2O5/c1-15-17(25(32)24-21(30)11-6-12-22(24)31)13-14-20-23(15)26(33)29(27(34)28(20)2)19-10-5-8-16-7-3-4-9-18(16)19/h3-5,7-10,13-14,30H,6,11-12H2,1-2H3 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
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| 9V4 | Name: | 2-methylsulfonyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide | Formula: | C11 H10 F3 N5 O3 S | SMILES: | Cn1nnnc1NC(=O)c2ccc(cc2[S](C)(=O)=O)C(F)(F)F | InChi: | InChI=1S/C11H10F3N5O3S/c1-19-10(16-17-18-19)15-9(20)7-4-3-6(11(12,13)14)5-8(7)23(2,21)22/h3-5H,1-2H3,(H,15,16,18,20) | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 2-methylsulfonyl-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide |
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| MMX | Name: | 3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate) | Formula: | C11 H22 N3 O8 P | SMILES: | O=P(O)(O)OCC1OC(N2CCC(N)N(CC)C2=O)C(O)C1O | InChi: | InChI=1S/C11H22N3O8P/c1-2-13-7(12)3-4-14(11(13)17)10-9(16)8(15)6(22-10)5-21-23(18,19)20/h6-10,15-16H,2-5,12H2,1H3,(H2,18,19,20)/t6-,7+,8-,9-,10-/m1/s1 | Definition date: | 2022-03-17 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate) |
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| MQ6 | Name: | Harringtonine | Formula: | C28 H37 N O9 | SMILES: | O=C(OC)CC(O)(CCC(C)(C)O)C(=O)OC1C2c3cc4OCOc4cc3CCN3CCCC23C=C1OC | InChi: | InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28+/m1/s1 | Synonyms: | (9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine | Definition date: | 2022-03-17 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | (9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine |
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| MU6 | Name: | dimethylpropanedioic acid | Formula: | C5 H8 O4 | SMILES: | O=C(O)C(C)(C)C(=O)O | InChi: | InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9) | Definition date: | 2022-03-17 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | dimethylpropanedioic acid |
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| 7UQ | Name: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal | Formula: | C15 H12 F3 N O2 | SMILES: | Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)c1 | InChi: | InChI=1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2 | Definition date: | 2021-10-27 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal |
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| 7UW | Name: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal | Formula: | C15 H12 F3 N O2 | SMILES: | Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1 | InChi: | InChI=1S/C15H12F3NO2/c16-12-7-11(2-1-5-20)15(13(17)8-12)21-9-10-3-4-19-14(18)6-10/h3-8H,1-2,9H2 | Definition date: | 2021-10-27 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal |
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| 9WC | Name: | 1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione | Formula: | C22 H18 N2 O5 | SMILES: | CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4 | InChi: | InChI=1S/C22H18N2O5/c1-23-16-11-10-13(20(27)19-17(25)8-5-9-18(19)26)12-15(16)21(28)24(22(23)29)14-6-3-2-4-7-14/h2-4,6-7,10-12,25H,5,8-9H2,1H3 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione |
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| 9XI | Name: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione | Formula: | C23 H20 N2 O5 | SMILES: | CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4 | InChi: | InChI=1S/C23H20N2O5/c1-13-15(21(28)20-17(26)9-6-10-18(20)27)11-12-16-19(13)22(29)25(23(30)24(16)2)14-7-4-3-5-8-14/h3-5,7-8,11-12,26H,6,9-10H2,1-2H3 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione |
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| 9XU | Name: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione | Formula: | C24 H22 N2 O5 | SMILES: | CN1C(=O)N(Cc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O | InChi: | InChI=1S/C24H22N2O5/c1-14-16(22(29)21-18(27)9-6-10-19(21)28)11-12-17-20(14)23(30)26(24(31)25(17)2)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,27H,6,9-10,13H2,1-2H3 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione |
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| 9YI | Name: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione | Formula: | C25 H24 N2 O5 | SMILES: | CN1C(=O)N(CCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O | InChi: | InChI=1S/C25H24N2O5/c1-15-17(23(30)22-19(28)9-6-10-20(22)29)11-12-18-21(15)24(31)27(25(32)26(18)2)14-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,28H,6,9-10,13-14H2,1-2H3 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione |
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| 9ZH | Name: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione | Formula: | C26 H26 N2 O5 | SMILES: | CN1C(=O)N(CCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O | InChi: | InChI=1S/C26H26N2O5/c1-16-18(24(31)23-20(29)11-6-12-21(23)30)13-14-19-22(16)25(32)28(26(33)27(19)2)15-7-10-17-8-4-3-5-9-17/h3-5,8-9,13-14,29H,6-7,10-12,15H2,1-2H3 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione |
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| 9ZO | Name: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione | Formula: | C27 H28 N2 O5 | SMILES: | CN1C(=O)N(CCCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O | InChi: | InChI=1S/C27H28N2O5/c1-17-19(25(32)24-21(30)12-8-13-22(24)31)14-15-20-23(17)26(33)29(27(34)28(20)2)16-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,30H,6-8,11-13,16H2,1-2H3 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione |
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| 9ZU | Name: | 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one | Formula: | C23 H17 F3 N2 O4 | SMILES: | Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F)F)C(=O)C4=C(O)CCCC4=O | InChi: | InChI=1S/C23H17F3N2O4/c1-12-14(20(31)19-16(29)8-5-9-17(19)30)10-11-15-18(12)21(32)28(13-6-3-2-4-7-13)22(27-15)23(24,25)26/h2-4,6-7,10-11,29H,5,8-9H2,1H3 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one |
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| A0M | Name: | ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate | Formula: | C25 H22 N2 O6 | SMILES: | CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O | InChi: | InChI=1S/C25H22N2O6/c1-3-33-25(32)23-26-17-13-12-16(22(30)21-18(28)10-7-11-19(21)29)14(2)20(17)24(31)27(23)15-8-5-4-6-9-15/h4-6,8-9,12-13,28H,3,7,10-11H2,1-2H3 | Definition date: | 2022-03-14 | Last modified: | 2022-05-27 | Release date: | 2022-06-01 | Identifier: | ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate |
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