PC-Compound ::= { id { id cid 70345685 }, 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 }, element { f, f, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 23, 23, 23, 12, 21, 13, 7, 9, 14, 8, 13, 10, 11, 10, 12, 32, 18, 33, 34, 16, 15, 17, 35, 19, 20, 17, 36, 37, 38, 39, 40, 22, 23, 25, 41, 24, 42, 43, 26, 44, 27, 28, 26, 45, 46, 29, 47, 30, 48, 31, 49, 31, 50, 51 }, order { single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 72206, 10, -4 }, { 58084, 10, -4 }, { 5732, 10, -3 }, { 3732, 10, -3 }, { 51871, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 68335, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 76279, 10, -4 }, { 71441, 10, -4 }, { 75013, 10, -4 }, { 2866, 10, -3 }, { 81226, 10, -4 }, { 64763, 10, -4 }, { 2866, 10, -3 }, { 84798, 10, -4 }, { 87905, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 57369, 10, -4 }, { 77105, 10, -4 }, { 70202, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 7091, 10, -3 }, { 79379, 10, -4 }, { 81648, 10, -4 }, { 73087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 83152, 10, -4 }, { 88939, 10, -4 }, { 93972, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 48738, 10, -4 }, { 49503, 10, -4 }, { 35382, 10, -4 }, { -14503, 10, -4 }, { 30493, 10, -4 }, { 10497, 10, -4 }, { 13544, 10, -4 }, { 5497, 10, -4 }, { 497, 10, -4 }, { -255, 10, -3 }, { 5497, 10, -4 }, { -4503, 10, -4 }, { 2305, 10, -3 }, { 15497, 10, -4 }, { 25112, 10, -4 }, { 497, 10, -4 }, { 10497, 10, -4 }, { -3163, 10, -4 }, { 34617, 10, -4 }, { 17669, 10, -4 }, { -19503, 10, -4 }, { 36679, 10, -4 }, { 4206, 10, -3 }, { -29503, 10, -4 }, { 19731, 10, -4 }, { 29236, 10, -4 }, { -34503, 10, -4 }, { -34503, 10, -4 }, { -44503, 10, -4 }, { -44503, 10, -4 }, { -49503, 10, -4 }, { -8444, 10, -4 }, { 7618, 10, -4 }, { 11603, 10, -4 }, { 21697, 10, -4 }, { -2603, 10, -4 }, { 13597, 10, -4 }, { -6263, 10, -4 }, { -8533, 10, -4 }, { -63, 10, -4 }, { 11776, 10, -4 }, { -13677, 10, -4 }, { -2058, 10, -3 }, { 42572, 10, -4 }, { 15116, 10, -4 }, { 30515, 10, -4 }, { -31403, 10, -4 }, { -31403, 10, -4 }, { -47603, 10, -4 }, { -47603, 10, -4 }, { -55703, 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, 7, 8, 9, 9, 12, 14, 15, 15, 16, 19, 20, 22, 24, 24, 25, 27, 28, 29, 30 }, aid2 { 7, 9, 14, 8, 10, 10, 12, 16, 17, 19, 20, 17, 22, 25, 26, 27, 28, 26, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 604, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07A31800000000000000000000000000001600000003C6080 00000000005801F400001F00000000000C0CE19E163EC6B30C1C00A803B4774404828820376220 08D821BF6CD80E26F2C4B5BB873928E4C011D8E987B8D9E39E8000000000100000000000000020 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(8-benzyloxy-2-ethyl-indolizin-3-yl)-[2-(trifluoromethyl)phe nyl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2-ethyl-8-phenylmethoxy-3-indolizinyl)-[2-(trifluoromethyl) phenyl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2-ethyl-8-phenylmethoxyindolizin-3-yl)-[2-(trifluoromethyl) phenyl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2-ethyl-8-phenylmethoxy-indolizin-3-yl)-[2-(trifluoromethyl )phenyl]methanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(8-benzoxy-2-ethyl-indolizin-3-yl)-[2-(trifluoromethyl)pheny l]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C25H20F3NO2/c1-2-18-15-21-22(31-16-17-9-4-3-5-10-17 )13-8-14-29(21)23(18)24(30)19-11-6-7-12-20(19)25(26,27)28/h3-15H,2,16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "QYSLWDWHWZDYKX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 73, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 423144614, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C25H20F3NO2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 42342701, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCC1=C(N2C=CC=C(C2=C1)OCC3=CC=CC=C3)C(=O)C4=CC=CC=C4C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 307, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 423144614, 10, -6 } } }, count { heavy-atom 31, 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 } }