PC-Compounds ::= { { id { id cid 49786939 }, 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 }, element { cl, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25 }, aid2 { 23, 24, 6, 36, 7, 8, 27, 8, 14, 8, 10, 26, 9, 14, 12, 15, 17, 18, 12, 13, 19, 28, 16, 20, 29, 16, 30, 31, 23, 32, 24, 33, 21, 34, 22, 35, 22, 37, 38, 25, 25, 39 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single } }, stereo { tetrahedral { center 6, above 3, top 8, bottom 10, below 26, 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 }, conformers { { x { { 2, 10, 0 }, { 48025, 10, -4 }, { 47579, 10, -4 }, { 68283, 10, -4 }, { 66591, 10, -4 }, { 51646, 10, -4 }, { 77418, 10, -4 }, { 61591, 10, -4 }, { 86078, 10, -4 }, { 45768, 10, -4 }, { 103399, 10, -4 }, { 94739, 10, -4 }, { 103399, 10, -4 }, { 76373, 10, -4 }, { 86078, 10, -4 }, { 94739, 10, -4 }, { 35823, 10, -4 }, { 49836, 10, -4 }, { 112338, 10, -4 }, { 112338, 10, -4 }, { 121399, 10, -4 }, { 121399, 10, -4 }, { 29945, 10, -4 }, { 43958, 10, -4 }, { 34013, 10, -4 }, { 4548, 10, -3 }, { 66994, 10, -4 }, { 94739, 10, -4 }, { 8098, 10, -3 }, { 80709, 10, -4 }, { 94739, 10, -4 }, { 33301, 10, -4 }, { 56002, 10, -4 }, { 112267, 10, -4 }, { 112267, 10, -4 }, { 41413, 10, -4 }, { 126756, 10, -4 }, { 126756, 10, -4 }, { 30368, 10, -4 } }, y { { -8197, 10, -4 }, { -28558, 10, -4 }, { 15028, 10, -4 }, { 12279, 10, -4 }, { -3813, 10, -4 }, { 5893, 10, -4 }, { 8212, 10, -4 }, { 4848, 10, -4 }, { 13212, 10, -4 }, { -2197, 10, -4 }, { 13212, 10, -4 }, { 8212, 10, -4 }, { 23212, 10, -4 }, { -1734, 10, -4 }, { 23212, 10, -4 }, { 28212, 10, -4 }, { -1152, 10, -4 }, { -11333, 10, -4 }, { 7865, 10, -4 }, { 28558, 10, -4 }, { 13004, 10, -4 }, { 2342, 10, -3 }, { -9242, 10, -4 }, { -19423, 10, -4 }, { -18378, 10, -4 }, { 6541, 10, -4 }, { 18344, 10, -4 }, { 2012, 10, -4 }, { -5882, 10, -4 }, { 26312, 10, -4 }, { 34412, 10, -4 }, { 4512, 10, -4 }, { -11981, 10, -4 }, { 1666, 10, -4 }, { 34758, 10, -4 }, { 15676, 10, -4 }, { 9883, 10, -4 }, { 2654, 10, -3 }, { -23394, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 7, 9, 9, 10, 10, 11, 11, 11, 13, 13, 15, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 7, 8, 8, 14, 3, 14, 12, 15, 17, 18, 12, 13, 19, 16, 20, 16, 23, 24, 21, 22, 22, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 453, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 "2021.05.07" }, value binary '00000371C07B21000400000000000000000000000001600000003060 C0000000000000C1D400001F02100800000C1EE19F2E3D90D6C99200A0033667640482802DB117 A009D920387E988A7EA2C19B119470086CD003D8D82790C0E00EC0000220001000008000044000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-chloro-5-fluoro-phenyl)-[5-(2-naphthyl)-1H-imidazol-2-y l]methanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-chloro-5-fluorophenyl)-[5-(2-naphthalenyl)-1H-imidazol- 2-yl]methanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-chloro-5-fluorophenyl)-(5-naphthalen-2-yl-1H-imi dazol-2-yl)methanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-chloro-5-fluorophenyl)-(5-naphthalen-2-yl-1H-imidazol-2 -yl)methanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-chloranyl-5-fluoranyl-phenyl)-(5-naphthalen-2-yl-1H-imi dazol-2-yl)methanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3-chloro-5-fluoro-phenyl)-[5-(2-naphthyl)-1H-imidazol-2-y l]methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H14ClFN2O/c21-16-8-15(9-17(22)10-16)19(25)20-2 3-11-18(24-20)14-6-5-12-3-1-2-4-13(12)7-14/h1-11,19,25H,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KUVNZUXWVQZCDJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.0778689" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H14ClFN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C=C(C=CC2=C1)C3=CN=C(N3)C(C4=CC(=CC(=C4)Cl)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C=C(C=CC2=C1)C3=CN=C(N3)C(C4=CC(=CC(=C4)Cl)F)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 489, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.0778689" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }