PC-Compound ::= { 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, 44, 45, 11, 42, 43, 12, 46, 47, 13, 48, 49, 14, 50, 51, 15, 52, 53, 17, 54, 57, 16, 55, 56, 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 { { 60066, 10, -4 }, { 76995, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 52923, 10, -4 }, { 54641, 10, -4 }, { 46244, 10, -4 }, { 62708, 10, -4 }, { 49816, 10, -4 }, { 49351, 10, -4 }, { 65814, 10, -4 }, { 56494, 10, -4 }, { 42672, 10, -4 }, { 75599, 10, -4 }, { 53388, 10, -4 }, { 78706, 10, -4 }, { 45779, 10, -4 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 6721, 10, -3 }, { 5696, 10, -3 }, { 60531, 10, -4 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63638, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 47175, 10, -4 }, { 50746, 10, -4 }, { 84939, 10, -4 }, { 84939, 10, -4 }, { 44068, 10, -4 }, { 2866, 10, -3 }, { 94939, 10, -4 }, { 94939, 10, -4 }, { 99939, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 62913, 10, -4 }, { 68846, 10, -4 }, { 40775, 10, -4 }, { 42419, 10, -4 }, { 44347, 10, -4 }, { 4599, 10, -3 }, { 5482, 10, -3 }, { 53176, 10, -4 }, { 65609, 10, -4 }, { 59676, 10, -4 }, { 61964, 10, -4 }, { 6032, 10, -3 }, { 37203, 10, -4 }, { 75805, 10, -4 }, { 81738, 10, -4 }, { 38847, 10, -4 }, { 47918, 10, -4 }, { 49562, 10, -4 }, { 84599, 10, -4 }, { 80632, 10, -4 }, { 72813, 10, -4 }, { 51672, 10, -4 }, { 47705, 10, -4 }, { 39886, 10, -4 }, { 66029, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 69705, 10, -4 }, { 31951, 10, -4 }, { 43034, 10, -4 }, { 4882, 10, -3 }, { 81839, 10, -4 }, { 81839, 10, -4 }, { 38001, 10, -4 }, { 98039, 10, -4 }, { 98039, 10, -4 }, { 106139, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 9328, 10, -4 }, { -22506, 10, -4 }, { -62121, 10, -4 }, { -47121, 10, -4 }, { 43224, 10, -4 }, { -37121, 10, -4 }, { 50668, 10, -4 }, { 45287, 10, -4 }, { 33719, 10, -4 }, { 60173, 10, -4 }, { 54792, 10, -4 }, { 26276, 10, -4 }, { 67616, 10, -4 }, { 56854, 10, -4 }, { 16771, 10, -4 }, { 66359, 10, -4 }, { 77121, 10, -4 }, { -34074, 10, -4 }, { -42121, 10, -4 }, { -47121, 10, -4 }, { -50168, 10, -4 }, { -24568, 10, -4 }, { -177, 10, -4 }, { -17125, 10, -4 }, { -42121, 10, -4 }, { -32121, 10, -4 }, { -52121, 10, -4 }, { -762, 10, -3 }, { -47121, 10, -4 }, { -37121, 10, -4 }, { -2239, 10, -4 }, { -19188, 10, -4 }, { -50781, 10, -4 }, { -33461, 10, -4 }, { -11745, 10, -4 }, { -52121, 10, -4 }, { -50781, 10, -4 }, { -33461, 10, -4 }, { -42121, 10, -4 }, { -67121, 10, -4 }, { -77121, 10, -4 }, { 3909, 10, -3 }, { 44413, 10, -4 }, { 53588, 10, -4 }, { 45788, 10, -4 }, { 3664, 10, -3 }, { 2884, 10, -3 }, { 57252, 10, -4 }, { 65052, 10, -4 }, { 60988, 10, -4 }, { 55665, 10, -4 }, { 23356, 10, -4 }, { 31155, 10, -4 }, { 70536, 10, -4 }, { 50658, 10, -4 }, { 55981, 10, -4 }, { 62737, 10, -4 }, { 19691, 10, -4 }, { 11892, 10, -4 }, { 64433, 10, -4 }, { 72252, 10, -4 }, { 68285, 10, -4 }, { 75195, 10, -4 }, { 83014, 10, -4 }, { 79047, 10, -4 }, { -56062, 10, -4 }, { -25921, 10, -4 }, { -58321, 10, -4 }, { -6342, 10, -4 }, { -34021, 10, -4 }, { 2375, 10, -4 }, { -25081, 10, -4 }, { -5615, 10, -3 }, { -28091, 10, -4 }, { -13023, 10, -4 }, { -5615, 10, -3 }, { -28091, 10, -4 }, { -42121, 10, -4 }, { -61295, 10, -4 }, { -68198, 10, -4 }, { -77121, 10, -4 }, { -83321, 10, -4 }, { -77121, 10, -4 } }, 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 "2010.07.16" }, 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 { 776, 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 5 }, { 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 17 }, { 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 '00000371F07F38000000000000000000000000000001600000003C6080 00000000005801F400001E00000000000C0CE19E063ECEB30C1C00A803B4F74C00828820372220 08D821BE6CD80C26F2C4B5BB863928E6C011C8E987BED9F39E8000010000000000000002000000 0000000000000000'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 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7-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 "3-[[3-[3-(dibutylamino)propoxy]phenyl]-oxomethyl]-2-phenyl-7 -indolizinecarboxylic 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 3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7-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 3-[3-[3-(dibutylamino)propoxy]phenyl]carbonyl-2-phenyl-indolizine-7-carboxyla te" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7 -carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C35H42N2O4/c1-4-7-19-36(20-8-5-2)21-13-23-41-31-17- 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(3 9)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 "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "QJKMUHVAZGAJLH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 89, 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 { 554314458, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C35H42N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 55471898, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)OC C)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCN(CCCC)CCCOC1=CC=CC(=C1)C(=O)C2=C(C=C3N2C=CC(=C3)C(=O)OC C)C4=CC=CC=C4" }, { 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 { 602, 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 { 554314458, 10, -6 } } }, 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 } }