PC-Compound ::= { id { id cid 4518922 }, 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 }, element { f, f, f, o, 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, c, c, 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, 7, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 36, 36, 36 }, aid2 { 37, 37, 37, 12, 13, 14, 15, 16, 17, 14, 15, 21, 11, 12, 14, 38, 13, 15, 39, 16, 17, 18, 40, 19, 20, 22, 23, 20, 25, 24, 26, 27, 30, 41, 31, 42, 29, 43, 28, 44, 33, 45, 34, 46, 29, 47, 48, 32, 49, 32, 50, 36, 35, 37, 35, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 12, bottom 14, below 38, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 15, below 39, parity any, type tetrahedral }, tetrahedral { center 13, above 4, top 11, bottom 18, below 40, parity any, 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 }, conformers { { x { { 94864, 10, -4 }, { 102567, 10, -4 }, { 83004, 10, -4 }, { 40421, 10, -4 }, { 72434, 10, -4 }, { 61586, 10, -4 }, { 30911, 10, -4 }, { 66112, 10, -4 }, { 69606, 10, -4 }, { 56602, 10, -4 }, { 53511, 10, -4 }, { 48511, 10, -4 }, { 43511, 10, -4 }, { 66542, 10, -4 }, { 61569, 10, -4 }, { 40421, 10, -4 }, { 56602, 10, -4 }, { 37634, 10, -4 }, { 43511, 10, -4 }, { 53511, 10, -4 }, { 79117, 10, -4 }, { 41701, 10, -4 }, { 27688, 10, -4 }, { 58858, 10, -4 }, { 38165, 10, -4 }, { 81196, 10, -4 }, { 86548, 10, -4 }, { 43303, 10, -4 }, { 5372, 10, -3 }, { 35823, 10, -4 }, { 2181, 10, -3 }, { 25878, 10, -4 }, { 90706, 10, -4 }, { 96059, 10, -4 }, { 98138, 10, -4 }, { 2, 10, 0 }, { 92785, 10, -4 }, { 58525, 10, -4 }, { 51603, 10, -4 }, { 37388, 10, -4 }, { 47867, 10, -4 }, { 25167, 10, -4 }, { 65058, 10, -4 }, { 31965, 10, -4 }, { 76588, 10, -4 }, { 85259, 10, -4 }, { 40183, 10, -4 }, { 5684, 10, -3 }, { 38345, 10, -4 }, { 15644, 10, -4 }, { 100666, 10, -4 }, { 104034, 10, -4 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 } }, y { { -42137, 10, -4 }, { -30276, 10, -4 }, { -34435, 10, -4 }, { 2871, 10, -4 }, { 10925, 10, -4 }, { -22462, 10, -4 }, { 11536, 10, -4 }, { 11536, 10, -4 }, { -6612, 10, -4 }, { 2871, 10, -4 }, { -664, 10, -3 }, { 8748, 10, -4 }, { -664, 10, -3 }, { 2845, 10, -4 }, { -12462, 10, -4 }, { 14626, 10, -4 }, { 14626, 10, -4 }, { -1473, 10, -3 }, { 24137, 10, -4 }, { 24137, 10, -4 }, { -9702, 10, -4 }, { -23866, 10, -4 }, { -13685, 10, -4 }, { 33076, 10, -4 }, { 33076, 10, -4 }, { -19484, 10, -4 }, { -3011, 10, -4 }, { 42137, 10, -4 }, { 42137, 10, -4 }, { -31956, 10, -4 }, { -21775, 10, -4 }, { -3091, 10, -3 }, { -22574, 10, -4 }, { -6101, 10, -4 }, { -15883, 10, -4 }, { -39001, 10, -4 }, { -32355, 10, -4 }, { 8765, 10, -4 }, { -12539, 10, -4 }, { -567, 10, -3 }, { -24514, 10, -4 }, { -8021, 10, -4 }, { 33005, 10, -4 }, { 33005, 10, -4 }, { -23632, 10, -4 }, { 3054, 10, -4 }, { 47494, 10, -4 }, { 47494, 10, -4 }, { -3762, 10, -3 }, { -21127, 10, -4 }, { -1953, 10, -4 }, { -17799, 10, -4 }, { -35356, 10, -4 }, { -44017, 10, -4 }, { -42645, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 13, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 25, 26, 27, 28, 30, 31, 33, 34 }, aid2 { 14, 15, 18, 22, 23, 20, 25, 24, 26, 27, 30, 31, 29, 28, 33, 34, 29, 32, 32, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 978, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371E07A39800000000000000000000000000001E24400003060C0 000000160060015000001F00000000000D5CA1981232C0830004008802A5525002820000250200 088801406CC8082636C8B59D86310866E421C8E987BFCFF0EEC000004000100000800000800020 0001800008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(p-tolyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro -1H-furo[3,4-c]pyrrole-3,2'-indane]-1',3',4,6-tetrone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(4-methylphenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a- dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(4-methylphenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a- dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(4-methylphenyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a- dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "1-(p-tolyl)-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro -1H-furo[3,4-c]pyrrole-3,2'-indane]-1',3',4,6-diquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C28H18F3NO5/c1-14-9-11-15(12-10-14)22-20-21(27(37-2 2)23(33)18-7-2-3-8-19(18)24(27)34)26(36)32(25(20)35)17-6-4-5-16(13-17)28(29,30 )31/h2-13,20-22H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "BDLFQAUUHXLWPF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 505113707, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C28H18F3NO5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 50544143, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC1=CC=C(C=C1)C2C3C(C(=O)N(C3=O)C4=CC=CC(=C4)C(F)(F)F)C5(O2) C(=O)C6=CC=CC=C6C5=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "CC1=CC=C(C=C1)C2C3C(C(=O)N(C3=O)C4=CC=CC(=C4)C(F)(F)F)C5(O2) C(=O)C6=CC=CC=C6C5=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 808, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 505113707, 10, -6 } } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } }