PC-Compound ::= { id { id cid 53301249 }, atoms { aid { 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 17, 29, 15, 17, 26, 31, 7, 8, 15, 7, 9, 11, 17, 10, 32, 13, 14, 33, 12, 34, 35, 12, 21, 16, 23, 22, 18, 36, 37, 19, 38, 39, 16, 24, 20, 40, 41, 20, 42, 43, 44, 45, 25, 46, 26, 47, 27, 48, 28, 49, 26, 50, 28, 51, 52, 30, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 11, bottom 9, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 10, below 32, parity clockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 66078, 10, -4 }, { 89753, 10, -4 }, { 75859, 10, -4 }, { 26726, 10, -4 }, { 7328, 10, -3 }, { 69679, 10, -4 }, { 66589, 10, -4 }, { 7019, 10, -3 }, { 61621, 10, -4 }, { 56648, 10, -4 }, { 7946, 10, -3 }, { 53584, 10, -4 }, { 76881, 10, -4 }, { 60408, 10, -4 }, { 83061, 10, -4 }, { 86152, 10, -4 }, { 72769, 10, -4 }, { 73791, 10, -4 }, { 57318, 10, -4 }, { 64009, 10, -4 }, { 49832, 10, -4 }, { 43492, 10, -4 }, { 82526, 10, -4 }, { 96372, 10, -4 }, { 39689, 10, -4 }, { 36498, 10, -4 }, { 92698, 10, -4 }, { 99668, 10, -4 }, { 69168, 10, -4 }, { 62476, 10, -4 }, { 2, 10, 0 }, { 63121, 10, -4 }, { 76254, 10, -4 }, { 57466, 10, -4 }, { 65761, 10, -4 }, { 80698, 10, -4 }, { 82355, 10, -4 }, { 54269, 10, -4 }, { 60192, 10, -4 }, { 7993, 10, -3 }, { 74007, 10, -4 }, { 53501, 10, -4 }, { 51844, 10, -4 }, { 66332, 10, -4 }, { 58752, 10, -4 }, { 51811, 10, -4 }, { 4165, 10, -3 }, { 78324, 10, -4 }, { 100467, 10, -4 }, { 35554, 10, -4 }, { 94591, 10, -4 }, { 105737, 10, -4 }, { 72985, 10, -4 }, { 74642, 10, -4 }, { 57869, 10, -4 }, { 58328, 10, -4 }, { 67084, 10, -4 }, { 24588, 10, -4 }, { 1583, 10, -3 }, { 15412, 10, -4 } }, y { { -22737, 10, -4 }, { 165, 10, -2 }, { -24816, 10, -4 }, { -2574, 10, -4 }, { 11147, 10, -4 }, { -5795, 10, -4 }, { 3716, 10, -4 }, { 20658, 10, -4 }, { -11617, 10, -4 }, { 369, 10, -3 }, { -7874, 10, -4 }, { -5767, 10, -4 }, { 28089, 10, -4 }, { 22737, 10, -4 }, { 9068, 10, -4 }, { -443, 10, -4 }, { -15305, 10, -4 }, { 376, 10, -2 }, { 32247, 10, -4 }, { 39679, 10, -4 }, { 11485, 10, -4 }, { -8084, 10, -4 }, { -17829, 10, -4 }, { -2451, 10, -4 }, { 9401, 10, -4 }, { -449, 10, -4 }, { -20073, 10, -4 }, { -12332, 10, -4 }, { -32247, 10, -4 }, { -39679, 10, -4 }, { 4825, 10, -4 }, { 11476, 10, -4 }, { 19369, 10, -4 }, { -16218, 10, -4 }, { -16233, 10, -4 }, { 23204, 10, -4 }, { 31, 10, -1 }, { 21874, 10, -4 }, { 16541, 10, -4 }, { 38463, 10, -4 }, { 43796, 10, -4 }, { 37133, 10, -4 }, { 29337, 10, -4 }, { 45427, 10, -4 }, { 42964, 10, -4 }, { 17361, 10, -4 }, { -14004, 10, -4 }, { -22388, 10, -4 }, { 2204, 10, -4 }, { 14021, 10, -4 }, { -25977, 10, -4 }, { -13598, 10, -4 }, { -37133, 10, -4 }, { -29337, 10, -4 }, { -3553, 10, -3 }, { -44286, 10, -4 }, { -43828, 10, -4 }, { 8996, 10, -4 }, { 9413, 10, -4 }, { 655, 10, -4 } }, style { annotation { wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 10, 10, 11, 11, 12, 16, 21, 22, 23, 24, 25, 27 }, aid2 { 17, 32, 12, 21, 16, 23, 22, 24, 25, 26, 27, 28, 26, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 689, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07A38000000000000000000000000000001800000003C60C1 000000000078B14000001E00000000000E2CE19806320E83000400880221D21800820800242000 0888010E0CC80C263A84B51B86312866C61188A98798DFF39FA000010000100000400002000020 0001200009000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "ethyl (6aR,11aS)-6-cyclohexyl-9-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinolin e-11a-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(6aR,11aS)-6-cyclohexyl-9-methoxy-5-oxo-6a,11-dihydroindeno[ 1,2-c]isoquinoline-11a-carboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "ethyl (6aR,11aS)-6-cyclohexyl-9-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinolin e-11a-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "ethyl (6aR,11aS)-6-cyclohexyl-9-methoxy-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]i soquinoline-11a-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(6aR,11aS)-6-cyclohexyl-5-keto-9-methoxy-6a,11-dihydroinden[ 1,2-c]isoquinoline-11a-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C26H29NO4/c1-3-31-25(29)26-16-17-15-19(30-2)13-14-2 0(17)23(26)27(18-9-5-4-6-10-18)24(28)21-11-7-8-12-22(21)26/h7-8,11-15,18,23H,3 -6,9-10,16H2,1-2H3/t23-,26+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "SRFVVMRHYFJDPF-BVAGGSTKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 419209658, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C26H29NO4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 41951276, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)C5CCCCC5)C=CC(=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)C5CCCCC5)C=CC( =C3)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 558, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 419209658, 10, -6 } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }