PC-Compounds ::= { { id { id cid 19754348 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, element { o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 37, 37, 38, 38, 39, 40, 40, 40, 41, 41, 41 }, aid2 { 15, 23, 22, 36, 40, 36, 7, 8, 9, 18, 20, 26, 10, 42, 43, 11, 44, 45, 12, 46, 47, 13, 48, 49, 14, 50, 51, 15, 52, 53, 16, 54, 55, 17, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 19, 22, 21, 25, 21, 27, 66, 24, 28, 31, 28, 32, 33, 34, 30, 67, 29, 68, 69, 30, 36, 70, 35, 71, 35, 72, 37, 73, 38, 74, 75, 39, 76, 39, 77, 78, 41, 79, 80, 81, 82, 83 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83 }, conformers { { x { { 85854, 10, -4 }, { 128566, 10, -4 }, { 80231, 10, -4 }, { 71571, 10, -4 }, { 52927, 10, -4 }, { 106212, 10, -4 }, { 46249, 10, -4 }, { 4982, 10, -3 }, { 62712, 10, -4 }, { 36464, 10, -4 }, { 40035, 10, -4 }, { 6939, 10, -3 }, { 29785, 10, -4 }, { 36929, 10, -4 }, { 79176, 10, -4 }, { 2, 10, 0 }, { 27144, 10, -4 }, { 115674, 10, -4 }, { 12151, 10, -3 }, { 106212, 10, -4 }, { 115674, 10, -4 }, { 118781, 10, -4 }, { 95639, 10, -4 }, { 112103, 10, -4 }, { 13151, 10, -3 }, { 97552, 10, -4 }, { 97552, 10, -4 }, { 102317, 10, -4 }, { 88892, 10, -4 }, { 88892, 10, -4 }, { 98746, 10, -4 }, { 115209, 10, -4 }, { 13651, 10, -3 }, { 13651, 10, -3 }, { 108531, 10, -4 }, { 80231, 10, -4 }, { 14651, 10, -3 }, { 14651, 10, -3 }, { 15151, 10, -3 }, { 71571, 10, -4 }, { 71571, 10, -4 }, { 43936, 10, -4 }, { 51512, 10, -4 }, { 55959, 10, -4 }, { 50026, 10, -4 }, { 60399, 10, -4 }, { 67976, 10, -4 }, { 38776, 10, -4 }, { 312, 10, -2 }, { 33897, 10, -4 }, { 3983, 10, -3 }, { 71703, 10, -4 }, { 64127, 10, -4 }, { 27472, 10, -4 }, { 35049, 10, -4 }, { 43067, 10, -4 }, { 37134, 10, -4 }, { 76863, 10, -4 }, { 84439, 10, -4 }, { 21279, 10, -4 }, { 13933, 10, -4 }, { 18721, 10, -4 }, { 28422, 10, -4 }, { 21077, 10, -4 }, { 25865, 10, -4 }, { 1176, 10, -2 }, { 97552, 10, -4 }, { 97552, 10, -4 }, { 100391, 10, -4 }, { 83522, 10, -4 }, { 94605, 10, -4 }, { 121276, 10, -4 }, { 13341, 10, -3 }, { 13341, 10, -3 }, { 110457, 10, -4 }, { 14961, 10, -3 }, { 14961, 10, -3 }, { 15771, 10, -3 }, { 65465, 10, -4 }, { 69451, 10, -4 }, { 77771, 10, -4 }, { 71571, 10, -4 }, { 65371, 10, -4 } }, y { { -19864, 10, -4 }, { -11165, 10, -4 }, { 2845, 10, -3 }, { 1345, 10, -3 }, { -30626, 10, -4 }, { 345, 10, -3 }, { -38069, 10, -4 }, { -21121, 10, -4 }, { -32688, 10, -4 }, { -36007, 10, -4 }, { -19059, 10, -4 }, { -25245, 10, -4 }, { -4345, 10, -3 }, { -9553, 10, -4 }, { -27307, 10, -4 }, { -41388, 10, -4 }, { -7491, 10, -4 }, { 403, 10, -4 }, { 845, 10, -3 }, { 1345, 10, -3 }, { 16497, 10, -4 }, { -9103, 10, -4 }, { -21926, 10, -4 }, { -16546, 10, -4 }, { 845, 10, -3 }, { -155, 10, -3 }, { 1845, 10, -3 }, { -14484, 10, -4 }, { 1345, 10, -3 }, { 345, 10, -3 }, { -31432, 10, -4 }, { -26051, 10, -4 }, { -21, 10, -3 }, { 1711, 10, -3 }, { -33494, 10, -4 }, { 1845, 10, -3 }, { -21, 10, -3 }, { 1711, 10, -3 }, { 845, 10, -3 }, { 3345, 10, -3 }, { 4345, 10, -3 }, { -43822, 10, -4 }, { -41345, 10, -4 }, { -20247, 10, -4 }, { -14924, 10, -4 }, { -38441, 10, -4 }, { -35965, 10, -4 }, { -30254, 10, -4 }, { -3273, 10, -3 }, { -19932, 10, -4 }, { -25255, 10, -4 }, { -19493, 10, -4 }, { -21969, 10, -4 }, { -49202, 10, -4 }, { -46726, 10, -4 }, { -868, 10, -3 }, { -3357, 10, -4 }, { -3306, 10, -3 }, { -30584, 10, -4 }, { -35321, 10, -4 }, { -40109, 10, -4 }, { -47454, 10, -4 }, { -1424, 10, -4 }, { -6213, 10, -4 }, { -13558, 10, -4 }, { 2239, 10, -3 }, { -775, 10, -3 }, { 2465, 10, -3 }, { -859, 10, -3 }, { 35, 10, -3 }, { -36046, 10, -4 }, { -2733, 10, -3 }, { -558, 10, -3 }, { 2248, 10, -3 }, { -39387, 10, -4 }, { -558, 10, -3 }, { 2248, 10, -3 }, { 845, 10, -3 }, { 34526, 10, -4 }, { 27624, 10, -4 }, { 4345, 10, -3 }, { 4965, 10, -3 }, { 4345, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 6, 18, 19, 20, 20, 23, 23, 24, 24, 25, 25, 26, 27, 29, 31, 32, 33, 34, 37, 38 }, aid2 { 18, 20, 26, 19, 21, 21, 27, 28, 31, 28, 32, 33, 34, 30, 29, 30, 35, 35, 37, 38, 39, 39 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 776, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 17 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07F38000000000000000000000000000001600000003C60 8000000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B4F74C008288203722 2008D821BE6CD80C26F2C4B5BB863928E6C011C8E987BED9F39E80000100000000000000020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[[3-[3-(dibutylamino)propoxy]phenyl]-oxomethyl]-2-phenyl -7-indolizinecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 3-[3-[3-(dibutylamino)propoxy]phenyl]carbonyl-2-phenyl-indolizine-7-carboxyla te" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine -7-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C35H42N2O4/c1-4-7-19-36(20-8-5-2)21-13-23-41-31-1 7-12-16-28(25-31)34(38)33-32(27-14-10-9-11-15-27)26-30-24-29(18-22-37(30)33)35 (39)40-6-3/h9-12,14-18,22,24-26H,4-8,13,19-21,23H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QJKMUHVAZGAJLH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 89, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.31445783" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C35H42N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O) OCC)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O) OCC)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 602, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "554.31445783" } }, count { heavy-atom 41, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }