PC-Compounds ::= { { id { id cid 845559 }, 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 }, element { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 8, 14, 5, 6, 9, 7, 9, 8, 20, 21, 7, 10, 11, 22, 23, 24, 12, 25, 13, 26, 13, 27, 28, 15, 16, 17, 18, 29, 19, 30, 19, 31, 32 }, order { single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 76138, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72566, 10, -4 }, { 79244, 10, -4 }, { 75673, 10, -4 }, { 8903, 10, -3 }, { 85458, 10, -4 }, { 92136, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 71532, 10, -4 }, { 9317, 10, -3 }, { 87384, 10, -4 }, { 98203, 10, -4 } }, y { { -2141, 10, -4 }, { 12745, 10, -4 }, { -8327, 10, -4 }, { -24422, 10, -4 }, { 1178, 10, -4 }, { -11375, 10, -4 }, { -21375, 10, -4 }, { 324, 10, -3 }, { -16375, 10, -4 }, { -6375, 10, -4 }, { -26375, 10, -4 }, { -11375, 10, -4 }, { -21375, 10, -4 }, { 14807, 10, -4 }, { 7364, 10, -4 }, { 24313, 10, -4 }, { 9427, 10, -4 }, { 26375, 10, -4 }, { 18932, 10, -4 }, { 7374, 10, -4 }, { 2051, 10, -4 }, { -2957, 10, -4 }, { 2366, 10, -4 }, { -16375, 10, -4 }, { -175, 10, -4 }, { -32575, 10, -4 }, { -8275, 10, -4 }, { -24475, 10, -4 }, { 28927, 10, -4 }, { 4812, 10, -4 }, { 32268, 10, -4 }, { 2021, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 6, 7, 10, 11, 12, 14, 14, 15, 16, 17, 18 }, aid2 { 6, 9, 7, 9, 7, 10, 11, 12, 13, 13, 15, 16, 17, 18, 19, 19 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 289, 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 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 0 }, { 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 4 }, { 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 '00000371C07320000400000000000000000000000001600000003060 0000000000005801F400001E0200000000080EE1962635D6B70C1400A0012463640082882D3137 E009D8203E7F988E6EA3C5BB9B973828ECC013D8E8279040000000000000000008200000000000 001040000000000000'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 "1-[2-(2-chlorophenoxy)ethyl]benzimidazole" }, { 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 "1-[2-(2-chlorophenoxy)ethyl]benzimidazole" }, { 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 "1-[2-(2-chlorophenoxy)ethyl]benzimidazole" }, { 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 "1-[2-(2-chlorophenoxy)ethyl]benzimidazole" }, { 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 "1-[2-(2-chloranylphenoxy)ethyl]benzimidazole" }, { 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 "1-[2-(2-chlorophenoxy)ethyl]benzimidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H13ClN2O/c16-12-5-1-4-8-15(12)19-10-9-18-11-17 -13-6-2-3-7-14(13)18/h1-8,11H,9-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZVOXLAMBONAQPC-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 { 37, 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 "272.0716407" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H13ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.73" }, { 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(=C1)N=CN2CCOC3=CC=CC=C3Cl" }, { 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(=C1)N=CN2CCOC3=CC=CC=C3Cl" }, { 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 { 27, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.0716407" } }, count { heavy-atom 19, 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 } } }