PC-Compounds ::= { { id { id cid 68662935 }, 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 }, element { cl, cl, n, n, n, n, 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, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 14, 14, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 18, 33, 10, 11, 28, 12, 14, 29, 12, 15, 13, 8, 9, 12, 13, 10, 20, 21, 11, 22, 23, 24, 25, 26, 27, 15, 16, 17, 18, 30, 19, 31, 19, 32 }, order { single, single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { 32353, 10, -4 }, { 686, 10, -2 }, { 35443, 10, -4 }, { 35443, 10, -4 }, { 41279, 10, -4 }, { 51279, 10, -4 }, { 51279, 10, -4 }, { 59939, 10, -4 }, { 59939, 10, -4 }, { 686, 10, -2 }, { 41279, 10, -4 }, { 46279, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 866, 10, -3 }, { 49158, 10, -4 }, { 45173, 10, -4 }, { 55954, 10, -4 }, { 63925, 10, -4 }, { 63925, 10, -4 }, { 55954, 10, -4 }, { 7072, 10, -3 }, { 74705, 10, -4 }, { 73969, 10, -4 }, { 37369, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 3291, 10, -4 }, { 42353, 10, -4 } }, y { { 2732, 10, -3 }, { 57046, 10, -4 }, { 2732, 10, -3 }, { 25368, 10, -4 }, { 9273, 10, -4 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 2732, 10, -3 }, { 1232, 10, -3 }, { 3232, 10, -3 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 2732, 10, -3 }, { 7321, 10, -4 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { 33147, 10, -4 }, { 26244, 10, -4 }, { 7571, 10, -4 }, { 7571, 10, -4 }, { 3707, 10, -3 }, { 3707, 10, -3 }, { 11494, 10, -4 }, { 18397, 10, -4 }, { 3042, 10, -3 }, { 31261, 10, -4 }, { 3352, 10, -3 }, { 1121, 10, -4 }, { 9221, 10, -4 }, { 57046, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 14, 14, 15, 16, 17, 18 }, aid2 { 12, 14, 12, 15, 15, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 357, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 "2021.10.14" }, value binary '00000371C07380000600000000000000000000000001600000003C40 0000000000005801F000001C02100000000E0AC1172431D0B6C99000B0052662640082802DA117 A00999A038769888E8A2C19B91942008689002C8C82F1000000B00004000020000200000800004 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-chloro-1H-benzimidazol-2-yl)piperidine-4-carbonitrile ;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-chloro-1H-benzimidazol-2-yl)-4-piperidinecarbonitrile ;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-chloro-1H-benzimidazol-2-yl)piperidine-4-carbo nitrile;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-chloro-1H-benzimidazol-2-yl)piperidine-4-carbonitrile ;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-chloranyl-1H-benzimidazol-2-yl)piperidine-4-carbonitr ile;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(6-chloro-1H-benzimidazol-2-yl)isonipecotonitrile;hydroc hloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H13ClN4.ClH/c14-9-1-2-10-11(7-9)18-12(17-10)13 (8-15)3-5-16-6-4-13;/h1-2,7,16H,3-6H2,(H,17,18);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PROMXWLVGIQQMY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "296.0595519" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H14Cl2N4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "297.18" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CNCCC1(C#N)C2=NC3=C(N2)C=C(C=C3)Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CNCCC1(C#N)C2=NC3=C(N2)C=C(C=C3)Cl.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 645, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "296.0595519" } }, 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 2, tautomers -1 } } }