PC-Compounds ::= { { id { id cid 49789836 }, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24 }, aid2 { 22, 5, 37, 6, 7, 26, 7, 14, 7, 10, 25, 8, 14, 11, 13, 11, 12, 16, 17, 18, 27, 15, 19, 15, 28, 29, 30, 20, 31, 22, 32, 23, 33, 21, 34, 21, 35, 36, 24, 24, 38, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 7, bottom 10, below 25, 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 }, { 47579, 10, -4 }, { 68283, 10, -4 }, { 66591, 10, -4 }, { 51646, 10, -4 }, { 77418, 10, -4 }, { 61591, 10, -4 }, { 86078, 10, -4 }, { 103399, 10, -4 }, { 45768, 10, -4 }, { 94739, 10, -4 }, { 103399, 10, -4 }, { 86078, 10, -4 }, { 76373, 10, -4 }, { 94739, 10, -4 }, { 112338, 10, -4 }, { 35823, 10, -4 }, { 49836, 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 }, { 80709, 10, -4 }, { 8098, 10, -3 }, { 94739, 10, -4 }, { 112267, 10, -4 }, { 33301, 10, -4 }, { 56002, 10, -4 }, { 112267, 10, -4 }, { 126756, 10, -4 }, { 126756, 10, -4 }, { 41413, 10, -4 }, { 4648, 10, -3 }, { 30368, 10, -4 } }, y { { -12765, 10, -4 }, { 10461, 10, -4 }, { 7711, 10, -4 }, { -838, 10, -3 }, { 1325, 10, -4 }, { 3644, 10, -4 }, { 28, 10, -3 }, { 8644, 10, -4 }, { 8644, 10, -4 }, { -6765, 10, -4 }, { 3644, 10, -4 }, { 18644, 10, -4 }, { 18644, 10, -4 }, { -6301, 10, -4 }, { 23644, 10, -4 }, { 3297, 10, -4 }, { -572, 10, -3 }, { -159, 10, -2 }, { 23991, 10, -4 }, { 8436, 10, -4 }, { 18852, 10, -4 }, { -1381, 10, -3 }, { -23991, 10, -4 }, { -22945, 10, -4 }, { 1973, 10, -4 }, { 13776, 10, -4 }, { -2556, 10, -4 }, { 21744, 10, -4 }, { -1045, 10, -3 }, { 29844, 10, -4 }, { -2902, 10, -4 }, { -56, 10, -4 }, { -16548, 10, -4 }, { 3019, 10, -3 }, { 5315, 10, -4 }, { 21973, 10, -4 }, { 11109, 10, -4 }, { -29655, 10, -4 }, { -27961, 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 { 3, 3, 4, 4, 5, 6, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 6, 7, 7, 14, 2, 14, 11, 13, 11, 12, 16, 17, 18, 15, 19, 15, 20, 22, 23, 21, 21, 24, 24 } } } } } }, 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 { 42, 10, 1 } }, { 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 2 }, { 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 '00000371C07B20000400000000000000000000000001600000003060 C0000000000000C1D400001E02100800000C1EE19F263D90D6C99200A0033667640482802DB117 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-chlorophenyl)-[5-(2-naphthyl)-1H-imidazol-2-yl]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-chlorophenyl)-[5-(2-naphthalenyl)-1H-imidazol-2-yl]meth anol" }, { 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-chlorophenyl)-(5-naphthalen-2-yl-1H-imidazol-2-y l)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-chlorophenyl)-(5-naphthalen-2-yl-1H-imidazol-2-yl)metha nol" }, { 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-chlorophenyl)-(5-naphthalen-2-yl-1H-imidazol-2-yl)metha nol" }, { 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-chlorophenyl)-[5-(2-naphthyl)-1H-imidazol-2-yl]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/C20H15ClN2O/c21-17-7-3-6-16(11-17)19(24)20-22-12- 18(23-20)15-9-8-13-4-1-2-5-14(13)10-15/h1-12,19,24H,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DXXROYBYPLFSMK-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 { 44, 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 "334.0872908" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H15ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.8" }, { 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)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)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 "334.0872908" } }, count { heavy-atom 24, 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 } } }