10154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 17 19 19 20 20 21 23 23 23 24 24 24 15 23 18 38 21 24 22 42 6 10 17 7 8 25 9 11 13 26 27 12 16 12 28 29 14 15 30 31 14 19 20 18 18 32 33 34 35 22 36 21 37 22 39 40 41 43 44 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 6 5 8 7 25 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 5.5103 7.2762 2.868 2.868 8.1223 7.2641 7.2641 6.3981 8.1741 8.9878 6.3981 9.0134 5.532 5.532 6.382 8.1821 8.1149 7.28 4.6381 4.6381 3.732 3.732 5.4987 2 7.2636 5.9995 6.7966 9.1895 9.6006 9.6205 9.2452 8.7203 7.4949 8.1103 8.7349 4.6453 4.6453 7.8119 6.1187 5.4915 4.8787 2.8703 1.6921 1.4619 2.3079 1.5892 2.627 0.0819 -1.9664 -1.9391 -1.4422 -0.4422 -1.9422 0.0646 -1.455 0.0578 -0.4636 -1.4422 -0.4422 1.0993 1.1062 -2.9391 1.6271 -1.9769 0.0925 -0.4214 -1.463 2.5892 -0.4147 -2.2922 -2.4172 -2.4172 -2.0412 -1.3606 -0.5895 0.1115 1.4142 -2.9345 -3.5591 -2.9437 -2.5968 0.7124 2.9391 2.5964 3.2091 2.582 -2.5864 0.1234 -0.7226 -0.9528 6 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 9 11 13 13 14 15 16 19 20 21 25 9 11 16 15 14 19 20 18 18 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 461 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000000000000003C60C1000000000000F14000001E00000800000C2CC198063206830006008002204200008208002020000088000E8C880D262286B11B84702B64C0118BB807B0F0FF0EA000030000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>a</I><I>S</I>)-1,10-dimethoxy-6-methyl-5,6,6<I>a</I>,7-tetrahydro-4<I>H</I>-dibenzo[de,g]quinoline-2,9-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LZJRNLRASBVRRX-ZDUSSCGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.14705815 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H21NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.14705815 24 1 1 0 0 0 0 0 1 -1