PC-Compound ::= { id { id cid 19754319 }, 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 }, 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, 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, 36, 36, 37, 37, 39 }, aid2 { 15, 23, 22, 38, 77, 38, 7, 8, 9, 18, 20, 26, 10, 40, 41, 11, 42, 43, 12, 44, 45, 13, 46, 47, 14, 48, 49, 15, 50, 51, 17, 54, 55, 16, 52, 53, 56, 57, 58, 59, 60, 61, 62, 63, 19, 22, 21, 25, 21, 27, 64, 24, 28, 31, 28, 32, 33, 34, 30, 65, 29, 66, 67, 30, 38, 68, 35, 69, 35, 70, 36, 71, 37, 72, 73, 39, 74, 39, 75, 76 }, 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 } }, 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 }, 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 }, { 94939, 10, -4 }, { 94939, 10, -4 }, { 2866, 10, -3 }, { 99939, 10, -4 }, { 40775, 10, -4 }, { 42419, 10, -4 }, { 62913, 10, -4 }, { 68846, 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 }, { 75805, 10, -4 }, { 81738, 10, -4 }, { 37203, 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 }, { 23291, 10, -4 } }, y { { 3378, 10, -4 }, { -28456, 10, -4 }, { -68071, 10, -4 }, { -53071, 10, -4 }, { 37274, 10, -4 }, { -43071, 10, -4 }, { 44718, 10, -4 }, { 39337, 10, -4 }, { 27769, 10, -4 }, { 54223, 10, -4 }, { 48842, 10, -4 }, { 20326, 10, -4 }, { 61666, 10, -4 }, { 50904, 10, -4 }, { 10821, 10, -4 }, { 60409, 10, -4 }, { 71171, 10, -4 }, { -40024, 10, -4 }, { -48071, 10, -4 }, { -53071, 10, -4 }, { -56118, 10, -4 }, { -30518, 10, -4 }, { -6127, 10, -4 }, { -23075, 10, -4 }, { -48071, 10, -4 }, { -38071, 10, -4 }, { -58071, 10, -4 }, { -1357, 10, -3 }, { -53071, 10, -4 }, { -43071, 10, -4 }, { -8189, 10, -4 }, { -25138, 10, -4 }, { -56731, 10, -4 }, { -39411, 10, -4 }, { -17695, 10, -4 }, { -56731, 10, -4 }, { -39411, 10, -4 }, { -58071, 10, -4 }, { -48071, 10, -4 }, { 47638, 10, -4 }, { 39838, 10, -4 }, { 3314, 10, -3 }, { 38463, 10, -4 }, { 3069, 10, -3 }, { 2289, 10, -3 }, { 51302, 10, -4 }, { 59102, 10, -4 }, { 55038, 10, -4 }, { 49715, 10, -4 }, { 17406, 10, -4 }, { 25205, 10, -4 }, { 44708, 10, -4 }, { 50031, 10, -4 }, { 64586, 10, -4 }, { 56787, 10, -4 }, { 13741, 10, -4 }, { 5942, 10, -4 }, { 58483, 10, -4 }, { 66302, 10, -4 }, { 62335, 10, -4 }, { 69245, 10, -4 }, { 77064, 10, -4 }, { 73097, 10, -4 }, { -62012, 10, -4 }, { -31871, 10, -4 }, { -64271, 10, -4 }, { -12292, 10, -4 }, { -39971, 10, -4 }, { -3575, 10, -4 }, { -31031, 10, -4 }, { -621, 10, -2 }, { -34041, 10, -4 }, { -18973, 10, -4 }, { -621, 10, -2 }, { -34041, 10, -4 }, { -48071, 10, -4 }, { -71171, 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, 36, 37 }, aid2 { 18, 20, 26, 19, 21, 21, 27, 28, 31, 28, 32, 33, 34, 30, 29, 30, 35, 35, 36, 37, 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 { 746, 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 1 }, { 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 15 }, { 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 00000000005801F400001E00000800000C0CE19E063ECEB30C1E00A803B4F74C00828820372220 08D821BE6CD80C26F2C4B5BB867928E6C011C8F987BED9F39E8000010000000000000002000000 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 "3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenyl-indolizine-7 -carboxylic acid" }, { 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" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[3-[3-(dibutylamino)propoxy]benzoyl]-2-phenylindolizine-7- carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[3-[3-(dibutylamino)propoxy]phenyl]carbonyl-2-phenyl-indol izine-7-carboxylic acid" }, { 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" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C33H38N2O4/c1-3-5-17-34(18-6-4-2)19-11-21-39-29-15- 10-14-26(23-29)32(36)31-30(25-12-8-7-9-13-25)24-28-22-27(33(37)38)16-20-35(28) 31/h7-10,12-16,20,22-24H,3-6,11,17-19,21H2,1-2H3,(H,37,38)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "LTTPSJKDUCSACF-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 { 59, 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 { 526283158, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C33H38N2O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 52666582, 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)O) 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)O) 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 { 712, 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 { 526283158, 10, -6 } } }, count { heavy-atom 39, 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 } }