 | | 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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 | | 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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 | | VMC | | Name: | 2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol | | Formula: | C23 H27 N3 O2 | | SMILES: | Oc1c(OC)cc(cc1)c2n(cnc2c3ccccc3)CCC4N(CCC4)C | | InChi: | InChI=1S/C23H27N3O2/c1-25-13-6-9-19(25)12-14-26-16-24-22(17-7-4-3-5-8-17)23(26)18-10-11-20(27)21(15-18)28-2/h3-5,7-8,10-11,15-16,19,27H,6,9,12-14H2,1-2H3/t19-/m0/s1 | | Definition date: | 2019-09-06 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 2-methoxy-4-(1-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}-4-phenyl-1H-imidazol-5-yl)phenol |
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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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 | | 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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 | | 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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 | | MI9 | | Name: | Oxomolybdenum Mesoporphyrin IX | | Formula: | C34 H36 Mo N4 O5 | | SMILES: | CCC1=C(C)C2=NC1=Cc3n4c(C=C5N=C(C=C6[N](C(=C2)C(=C6CCC(O)=O)C)[Mo]4=O)C(=C5C)CCC(O)=O)c(CC)c3C | | InChi: | InChI=1S/C34H38N4O4.Mo.O/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: | 2019-03-12 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 |
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 | | R0D | | Name: | (5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone | | Formula: | C21 H19 Cl N2 O3 | | SMILES: | C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O | | InChi: | InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1 | | Definition date: | 2020-01-21 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | (5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone |
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 | | R0G | | Name: | 4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile | | Formula: | C21 H23 N3 O | | SMILES: | c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4)C#N | | InChi: | InChI=1S/C21H23N3O/c22-13-15-7-9-18(10-8-15)25-21-19-6-2-1-4-16(19)12-20(21)24-11-3-5-17(23)14-24/h1-2,4,6-10,17,20-21H,3,5,11-12,14,23H2/t17-,20-,21-/m1/s1 | | Definition date: | 2020-01-21 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile |
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 | | M36 | | Name: | 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid | | Formula: | C31 H36 O8 | | SMILES: | COc1c(CC=C(C)C)c2C(=O)c3c(O)c4C=CC(C)(C)Oc4cc3Oc2cc1OCCCCCCC(O)=O | | InChi: | InChI=1S/C31H36O8/c1-18(2)11-12-20-26-22(17-24(30(20)36-5)37-15-9-7-6-8-10-25(32)33)38-23-16-21-19(13-14-31(3,4)39-21)28(34)27(23)29(26)35/h11,13-14,16-17,34H,6-10,12,15H2,1-5H3,(H,32,33) | | Definition date: | 2019-07-26 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | 7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic 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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 | | CO0 | | Name: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione | | Formula: | C17 H14 N2 O2 | | SMILES: | CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccccc3 | | InChi: | InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11- | | Definition date: | 2019-05-10 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | (3~{Z})-4-methyl-3-(phenylmethylidene)-1~{H}-1,4-benzodiazepine-2,5-dione |
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 | | CQ9 | | Name: | (3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione | | Formula: | C17 H14 N2 O3 | | SMILES: | CN1C(=O)c2ccccc2NC(=O)[C]13O[CH]3c4ccccc4 | | InChi: | InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17+/m0/s1 | | Definition date: | 2019-05-10 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | (3~{R},3'~{S})-4-methyl-3'-phenyl-spiro[1~{H}-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione |
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 | | CV0 | | Name: | MESOPORPHYRIN IX CONTAINING Rh | | Formula: | C34 H36 N4 O4 Rh | | SMILES: | CCC1=C(C)C2=Cc3n4[Rh][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C | | InChi: | InChI=1S/C34H38N4O4.Rh/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: | 2019-05-17 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 |
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 | | CV3 | | Name: | (3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione | | Formula: | C18 H13 F3 N2 O2 | | SMILES: | CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccc(cc3)C(F)(F)F | | InChi: | InChI=1S/C18H13F3N2O2/c1-23-15(10-11-6-8-12(9-7-11)18(19,20)21)16(24)22-14-5-3-2-4-13(14)17(23)25/h2-10H,1H3,(H,22,24)/b15-10- | | Definition date: | 2019-05-20 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | (3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione |
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 | | D0L | | Name: | (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid | | Formula: | C21 H32 N2 O3 | | SMILES: | CCCCCCCN1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O | | InChi: | InChI=1S/C21H32N2O3/c1-2-3-4-5-9-14-23-15-10-13-19(23)20(24)22-18(21(25)26)16-17-11-7-6-8-12-17/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3,(H,22,24)(H,25,26)/t18-,19-/m0/s1 | | Definition date: | 2019-05-29 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | (2~{S})-2-[[(2~{S})-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid |
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 | | EAR | | Name: | ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate | | Formula: | C17 H16 Cl N3 O3 | | SMILES: | CCOC(=O)CN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C | | InChi: | InChI=1S/C17H16ClN3O3/c1-3-24-16(23)10-20-11(2)8-15(22)21-9-14(19-17(20)21)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3 | | Definition date: | 2019-12-04 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate |
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 | | HYO | | Name: | [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate | | Formula: | C17 H23 N O3 | | SMILES: | CN1[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3 | | InChi: | InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1 | | Definition date: | 2020-01-02 | | Last modified: | 2020-03-13 | | Release date: | 2020-03-18 | | Identifier: | [(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-oxidanyl-2-phenyl-propanoate |
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 | | K8T | | Name: | 2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide | | Formula: | C21 H20 N2 O3 | | SMILES: | OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccccc3)C1=O | | InChi: | InChI=1S/C21H20N2O3/c24-19-7-4-14-23(21(19)26)15-20(25)22-13-12-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-11,14,24H,12-13,15H2,(H,22,25) | | Definition date: | 2019-05-03 | | Last modified: | 2020-03-06 | | Release date: | 2020-03-11 | | Identifier: | 2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide |
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 | | LJ8 | | Name: | (2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic acid | | Formula: | C18 H28 N O5 P | | SMILES: | C[CH](CCc1ccccc1)CC[P](O)(=O)C[CH](CCC(N)=O)C(O)=O | | InChi: | InChI=1S/C18H28NO5P/c1-14(7-8-15-5-3-2-4-6-15)11-12-25(23,24)13-16(18(21)22)9-10-17(19)20/h2-6,14,16H,7-13H2,1H3,(H2,19,20)(H,21,22)(H,23,24)/t14-,16+/m0/s1 | | Definition date: | 2019-08-19 | | Last modified: | 2020-03-06 | | Release date: | 2020-03-11 | | Identifier: | (2~{S})-5-azanyl-2-[[[(3~{S})-3-methyl-5-phenyl-pentyl]-oxidanyl-phosphoryl]methyl]-5-oxidanylidene-pentanoic acid |
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 | | LMH | | Name: | glucosyl-dolichol phosphate | | Formula: | C31 H55 O9 P | | SMILES: | C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | | InChi: | InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/b23-13+,24-15-,25-17-/t26-,27+,28+,29-,30+,31-/m0/s1 | | Definition date: | 2019-08-25 | | Last modified: | 2020-03-06 | | Release date: | 2020-03-11 | | Identifier: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{S},6~{Z},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenyl] hydrogen phosphate |
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 | | QMG | | Name: | 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide | | Formula: | C20 H19 N3 O2 | | SMILES: | C1C(C1)NC(c4ccc(C)c(c2cc(C(C)=O)n3c2nccc3)c4)=O | | InChi: | InChI=1S/C20H19N3O2/c1-12-4-5-14(20(25)22-15-6-7-15)10-16(12)17-11-18(13(2)24)23-9-3-8-21-19(17)23/h3-5,8-11,15H,6-7H2,1-2H3,(H,22,25) | | Definition date: | 2019-11-20 | | Last modified: | 2020-03-06 | | Release date: | 2020-03-11 | | Identifier: | 3-(6-acetylpyrrolo[1,2-a]pyrimidin-8-yl)-N-cyclopropyl-4-methylbenzamide |
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 | | RYA | | Name: | (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one | | Formula: | C17 H15 F2 N5 O2 | | SMILES: | C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C1=O | | InChi: | InChI=1S/C17H15F2N5O2/c1-4-5-24-9(2)16(26)23(3)13-8-20-17(22-15(13)24)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1 | | Definition date: | 2020-03-02 | | Last modified: | 2020-03-06 | | Release date: | 2020-03-11 | | Identifier: | (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one |
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