 | | Q5A | | Name: | N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide | | Formula: | C19 H23 F N4 O2 S | | SMILES: | Cc1nc(sc1)NC(C2CCN(CC2)C(N(C)Cc3ccc(cc3)F)=O)=O | | InChi: | InChI=1S/C19H23FN4O2S/c1-13-12-27-18(21-13)22-17(25)15-7-9-24(10-8-15)19(26)23(2)11-14-3-5-16(20)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,21,22,25) | | Definition date: | 2019-09-23 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide |
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 | | RL4 | | Name: | (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol | | Formula: | C29 H33 N O2 | | SMILES: | CC1CCCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5 | | InChi: | InChI=1S/C29H33NO2/c1-21-6-5-17-30(21)18-19-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-20-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,20-21,27,29,31H,5-6,11,15,17-19H2,1H3/t21-,27-,29+/m1/s1 | | Definition date: | 2020-02-13 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | (5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol |
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 | | S9Y | | Name: | 2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium | | Formula: | C18 H39 N O6 P | | SMILES: | CCCCCCCCCC(=O)O[CH](C)CO[P](O)(=O)OCC[N+](C)(C)C | | InChi: | InChI=1S/C18H38NO6P/c1-6-7-8-9-10-11-12-13-18(20)25-17(2)16-24-26(21,22)23-15-14-19(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1 | | Definition date: | 2020-03-06 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium |
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 | | SBJ | | Name: | [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate | | Formula: | C31 H62 N O8 P | | SMILES: | CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN | | InChi: | InChI=1S/C31H62NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,35,36)/t29-/m0/s1 | | Definition date: | 2020-03-06 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate |
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 | | MNZ | | Name: | (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid | | Formula: | C20 H28 O4 | | SMILES: | C[CH]1C[CH](O)[C]2(C)[CH](CCC=C2C(O)=O)[C]1(C)CCc3cocc3 | | InChi: | InChI=1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/t13-,16-,17+,19+,20+/m1/s1 | | Definition date: | 2019-10-18 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid |
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 | | SBM | | Name: | 2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium | | Formula: | C30 H61 N O8 P | | SMILES: | CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC | | InChi: | InChI=1S/C30H60NO8P/c1-6-8-10-12-14-15-17-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-16-13-11-9-7-2/h28H,6-27H2,1-5H3/p+1/t28-/m0/s1 | | Definition date: | 2020-03-06 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium |
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 | | T2C | | Name: | (2S)-1,3-thiazolidine-2-carboxylic acid | | Formula: | C4 H7 N O2 S | | SMILES: | C1(C(O)=O)NCCS1 | | InChi: | InChI=1S/C4H7NO2S/c6-4(7)3-5-1-2-8-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1 | | Definition date: | 2019-09-25 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | (2S)-1,3-thiazolidine-2-carboxylic acid |
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 | | BVO | | Name: | 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione | | Formula: | C23 H13 F2 N3 O3 | | SMILES: | OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34 | | InChi: | InChI=1S/C23H13F2N3O3/c24-17-9-14(10-18(25)19(17)13-5-3-4-12(8-13)11-29)28-21-20(26-27-28)22(30)15-6-1-2-7-16(15)23(21)31/h1-10,29H,11H2 | | Definition date: | 2019-03-14 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione |
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 | | BVU | | Name: | 3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione | | Formula: | C22 H10 F3 N3 O2 | | SMILES: | Fc1ccccc1c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34 | | InChi: | InChI=1S/C22H10F3N3O2/c23-15-8-4-3-7-14(15)18-16(24)9-11(10-17(18)25)28-20-19(26-27-28)21(29)12-5-1-2-6-13(12)22(20)30/h1-10H | | Definition date: | 2019-03-14 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione |
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 | | BW9 | | Name: | Chromium Protoporphyrin IX | | Formula: | C34 H32 Cr N4 O4 | | SMILES: | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Cr][N]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C | | InChi: | InChI=1S/C34H34N4O4.Cr/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Definition date: | 2019-03-19 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 |
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 | | JC8 | | Name: | 6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide | | Formula: | C17 H17 F N4 O | | SMILES: | NC(=O)c1ccc(nc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4 | | InChi: | InChI=1S/C17H17FN4O/c18-16-13(14-3-1-9(7-20-14)17(19)23)5-10(8-21-16)12-6-11-2-4-15(12)22-11/h1,3,5,7-8,11-12,15,22H,2,4,6H2,(H2,19,23)/t11-,12+,15+/m0/s1 | | Definition date: | 2019-02-19 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide |
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 | | JCK | | Name: | 5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile | | Formula: | C24 H24 N6 | | SMILES: | Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N | | InChi: | InChI=1S/C24H24N6/c25-14-21-23(27-28-24(21)26)20-8-7-19-9-12-30(22(19)13-20)16-18-5-3-17(4-6-18)15-29-10-1-2-11-29/h3-9,12-13H,1-2,10-11,15-16H2,(H3,26,27,28) | | Definition date: | 2019-02-19 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
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 | | JCW | | Name: | 2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide | | Formula: | C17 H17 F N4 O | | SMILES: | NC(=O)c1ccnc(c1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4 | | InChi: | InChI=1S/C17H17FN4O/c18-16-13(15-6-9(17(19)23)3-4-20-15)5-10(8-21-16)12-7-11-1-2-14(12)22-11/h3-6,8,11-12,14,22H,1-2,7H2,(H2,19,23)/t11-,12+,14+/m0/s1 | | Definition date: | 2019-02-19 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide |
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 | | JD2 | | Name: | 5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile | | Formula: | C18 H14 N6 | | SMILES: | Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N | | InChi: | InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)13-5-4-12-6-8-24(16(12)9-13)11-14-3-1-2-7-21-14/h1-9H,11H2,(H3,20,22,23) | | Definition date: | 2019-02-19 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
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 | | JDH | | Name: | 5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile | | Formula: | C25 H27 N7 | | SMILES: | CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2 | | InChi: | InChI=1S/C25H27N7/c1-30-10-12-31(13-11-30)16-18-2-4-19(5-3-18)17-32-9-8-20-6-7-21(14-23(20)32)24-22(15-26)25(27)29-28-24/h2-9,14H,10-13,16-17H2,1H3,(H3,27,28,29) | | Definition date: | 2019-02-19 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
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 | | JEQ | | Name: | 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile | | Formula: | C25 H26 N6 | | SMILES: | Nc1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N | | InChi: | InChI=1S/C25H26N6/c26-14-22-24(28-29-25(22)27)21-9-8-20-10-12-31(23(20)13-21)17-19-7-4-11-30(16-19)15-18-5-2-1-3-6-18/h1-3,5-6,8-10,12-13,19H,4,7,11,15-17H2,(H3,27,28,29)/t19-/m1/s1 | | Definition date: | 2019-02-19 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile |
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 | | JGH | | Name: | 1:2 Ce-substituted Keggin | | Formula: | Ce H2 O78 P2 W22 | | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23[O]45[W]678O[W]9%10O[W]1%11%12O[W]4%13(O6)O[W]%14%15(O%11)O[W]%16%17%18O[W]5(O7)(O%13)O[W]%19%20(O[W]%21(O9)(O8)O[W]%22(O%19)(O[W](O%14)(O%16)(O[Ce]%23%24%25(O%10)(O[W]%26%27O[W]%28%29(O[PH]%30%31[O]%32%33[W]%34%35(O%26)O[W]%36%37(O%27)O[W]%38%39%40O[W]%32%41(O%34)O[W]%33(O%28)(O%35)O[W]%42%43(O%29)O[W]%44(O%41)(O%38)O[W](O%42)(O[W](O%36)(O%39)(O%23)[O]%30%37%40)(O%24)[O]%31%43%44)O%25)(O%12)O%22)[O]2%15%17)[O]3%20%21)O%18 | | InChi: | InChI=1S/Ce.2HO4P.22H2O.48O.22W/c | | Definition date: | 2019-02-21 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 |
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 | | JGK | | Name: | ~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide | | Formula: | C25 H23 N3 O5 | | SMILES: | CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4N)C(C)=O | | InChi: | InChI=1S/C25H23N3O5/c1-4-31-21-8-7-16(14(2)29)13-20(21)17-10-18(23-15(3)33-28-24(23)26)12-19(11-17)27-25(30)22-6-5-9-32-22/h5-13H,4H2,1-3H3,(H2,26,28)(H,27,30) | | Definition date: | 2019-02-22 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | ~{N}-[3-(3-azanyl-5-methyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide |
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 | | JH8 | | Name: | 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide | | Formula: | C22 H20 N4 O | | SMILES: | CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccccc34 | | InChi: | InChI=1S/C22H20N4O/c1-25(2)22(27)15-26-14-19(12-24-26)16-7-9-17(10-8-16)21-13-23-11-18-5-3-4-6-20(18)21/h3-14H,15H2,1-2H3 | | Definition date: | 2019-02-25 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide |
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 | | JHK | | Name: | ~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide | | Formula: | C21 H19 N5 O | | SMILES: | CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34 | | InChi: | InChI=1S/C21H19N5O/c1-25(2)21(27)14-26-13-18(10-24-26)15-3-5-16(6-4-15)19-12-23-9-17-7-8-22-11-20(17)19/h3-13H,14H2,1-2H3 | | Definition date: | 2019-02-26 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | ~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide |
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 | | JHW | | Name: | 8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one | | Formula: | C17 H12 N4 O S | | SMILES: | O=C1N(C=Nc2ccc3nc(sc3c12)c4cccnc4)C5CC5 | | InChi: | InChI=1S/C17H12N4OS/c22-17-14-12(19-9-21(17)11-3-4-11)5-6-13-15(14)23-16(20-13)10-2-1-7-18-8-10/h1-2,5-9,11H,3-4H2 | | Definition date: | 2019-02-27 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 8-cyclopropyl-2-pyridin-3-yl-[1,3]thiazolo[5,4-f]quinazolin-9-one |
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 | | JJ2 | | Name: | 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one | | Formula: | C18 H19 Cl2 N3 O | | SMILES: | CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O | | InChi: | InChI=1S/C18H19Cl2N3O/c1-21(2)9-10-22-8-6-17-14(18(22)24)5-7-23(17)12-13-3-4-15(19)16(20)11-13/h3-8,11H,9-10,12H2,1-2H3 | | Definition date: | 2019-02-27 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one |
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 | | JJ5 | | Name: | 1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one | | Formula: | C14 H10 Cl2 N2 O | | SMILES: | Clc1ccc(Cn2ccc3C(=O)N=CCc23)cc1Cl | | InChi: | InChI=1S/C14H10Cl2N2O/c15-11-2-1-9(7-12(11)16)8-18-6-4-10-13(18)3-5-17-14(10)19/h1-2,4-7H,3,8H2 | | Definition date: | 2019-02-27 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one |
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 | | JJ8 | | Name: | 1-[(3,4-dichlorophenyl)methyl]imidazole | | Formula: | C10 H8 Cl2 N2 | | SMILES: | Clc1ccc(Cn2ccnc2)cc1Cl | | InChi: | InChI=1S/C10H8Cl2N2/c11-9-2-1-8(5-10(9)12)6-14-4-3-13-7-14/h1-5,7H,6H2 | | Definition date: | 2019-02-27 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 1-[(3,4-dichlorophenyl)methyl]imidazole |
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 | | CQC | | Name: | 5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione | | Formula: | C21 H17 N3 O4 | | SMILES: | CN1N=C(C)C(=C(O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)C1=O | | InChi: | InChI=1S/C21H17N3O4/c1-12-17(21(28)23(2)22-12)18(25)14-8-9-15-16(10-14)20(27)24(19(15)26)11-13-6-4-3-5-7-13/h3-10,25H,11H2,1-2H3/b18-17- | | Definition date: | 2019-05-10 | | Last modified: | 2020-03-06 | | Release date: | 2020-03-11 | | Identifier: | 5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione |
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