57539519 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 46 47 48 46 8 8 8 8 8 7 6 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 20 -1 25 -1 1 1 1 2 2 3 4 4 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 18 18 19 20 21 21 22 22 22 23 24 25 26 26 26 27 27 27 5 20 25 11 17 19 23 26 25 10 15 22 9 11 12 13 10 18 14 28 19 29 15 30 31 16 17 16 32 33 34 35 21 23 20 36 20 37 24 38 39 40 41 24 42 27 43 44 45 46 47 48 2 6 6 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 11 12 13 1 1 10 7 9 14 28 3 1 11 2 19 8 29 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 46 47 48 3.1897 2.2314 2 2 2.1897 4.6897 6.1607 3.6897 4.5133 5.337 2.866 4.2392 3.6897 5.337 5.5918 4.5133 2.866 4.5133 2.866 3.6897 4.5133 6.8418 2.866 3.6897 3.6897 2 3.1897 5.8739 2.0496 4.376 3.6795 5.9476 5.549 6.184 5.4989 5.0503 3.9997 5.0503 6.3879 7.2641 7.2957 3.6897 2.62 2 1.38 2.6528 2.8797 3.7266 -2.4569 0.8396 -1.6153 3.189 -2.4569 -3.3229 -0.1643 0.3113 -0.1643 0.3113 -0.1643 1.0087 1.2623 1.2623 1.0087 1.7379 1.7379 -1.1153 -1.1153 -1.5909 2.689 -0.8964 2.689 3.1645 -3.3229 4.189 -4.189 0.6213 -0.4007 1.6134 1.2755 1.1547 1.845 1.1925 1.6217 -1.4253 -2.1278 2.999 -1.3187 -1.3503 -0.4741 3.7845 4.189 4.809 4.189 -3.879 -4.7259 -4.499 5 3 5 8 8 8 8 8 8 8 10 11 13 13 16 17 21 23 12 14 29 16 17 21 23 24 24 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000080000000000000001200000003C6081000000160048C10000001E00000000000E3CE198063206830004008802A05200028208002020000888014E88880D263284B11F863822A4C0118AA807B8FDFFDFA0000100001840005000068000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;oxopalladium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;oxopalladium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-9-methoxy-3-methyl-1,2,4,6,7<I>a</I>,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;oxopalladium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;oxopalladium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;oxidanylidenepalladium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (7aR,12bS)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-id-7-one;ethanone;ketopalladium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H18NO3.C2H3O.O.Pd/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-2-3;;/h3-6,12,17H,7-9H2,1-2H3;1H3;;/q2*-1;;/t12?,17-,18-;;;/m0.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WWXZMMIGZDAVLO-OWNYVTQJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.04545 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21NO5Pd-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C-]=O.CN1CCC23C4C(=O)[CH-]C=C2C1CC5=C3C(=C(C=C5)OC)O4.O=[Pd] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C-]=O.CN1CC[C@]23[C@@H]4C(=O)[CH-]C=C2C1CC5=C3C(=C(C=C5)OC)O4.O=[Pd] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.04545 27 3 2 1 0 0 0 0 3 -1