PC-Compounds ::= { { id { id cid 69945619 }, 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 }, element { cl, cl, o, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21 }, aid2 { 35, 36, 20, 7, 8, 10, 9, 10, 21, 33, 34, 9, 13, 11, 12, 17, 22, 15, 23, 16, 24, 18, 25, 15, 16, 20, 26, 27, 19, 28, 19, 29, 30, 21, 31, 32 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, 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, 34, 35, 36 }, conformers { { x { { 56746, 10, -4 }, { 0, 10, 0 }, { 67878, 10, -4 }, { 6213, 10, -3 }, { 6213, 10, -3 }, { 87448, 10, -4 }, { 52667, 10, -4 }, { 65236, 10, -4 }, { 52667, 10, -4 }, { 67966, 10, -4 }, { 75021, 10, -4 }, { 58558, 10, -4 }, { 44007, 10, -4 }, { 71449, 10, -4 }, { 78128, 10, -4 }, { 61664, 10, -4 }, { 44007, 10, -4 }, { 35347, 10, -4 }, { 35347, 10, -4 }, { 74556, 10, -4 }, { 84341, 10, -4 }, { 74166, 10, -4 }, { 79162, 10, -4 }, { 52491, 10, -4 }, { 44007, 10, -4 }, { 84194, 10, -4 }, { 57524, 10, -4 }, { 44007, 10, -4 }, { 29977, 10, -4 }, { 29977, 10, -4 }, { 84547, 10, -4 }, { 90479, 10, -4 }, { 93514, 10, -4 }, { 83307, 10, -4 }, { 66746, 10, -4 }, { 1, 10, 0 } }, y { { 0, 10, 0 }, { 49214, 10, -4 }, { 94683, 10, -4 }, { 49219, 10, -4 }, { 33124, 10, -4 }, { 98807, 10, -4 }, { 46172, 10, -4 }, { 58724, 10, -4 }, { 36172, 10, -4 }, { 41172, 10, -4 }, { 60786, 10, -4 }, { 66167, 10, -4 }, { 51172, 10, -4 }, { 77735, 10, -4 }, { 70292, 10, -4 }, { 75673, 10, -4 }, { 31172, 10, -4 }, { 46172, 10, -4 }, { 36172, 10, -4 }, { 8724, 10, -3 }, { 89302, 10, -4 }, { 41172, 10, -4 }, { 56172, 10, -4 }, { 64889, 10, -4 }, { 57372, 10, -4 }, { 7157, 10, -3 }, { 80287, 10, -4 }, { 24972, 10, -4 }, { 49272, 10, -4 }, { 33072, 10, -4 }, { 83105, 10, -4 }, { 88429, 10, -4 }, { 100086, 10, -4 }, { 103422, 10, -4 }, { 0, 10, 0 }, { 49214, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 8, 9, 11, 12, 13, 14, 14, 17, 18 }, aid2 { 7, 10, 9, 10, 9, 13, 11, 12, 17, 15, 16, 18, 15, 16, 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 { 325, 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 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 "2021.10.14" }, value binary '00000371C07320000600000000000000000000000001600000003060 0000000000005801F400001E00100000000C0CC19E0435D0B74C1000A803A473640082802D3512 A009D8A1B874D88868F2C09D91942108688002C8C9A71889809E08000000000000201000000000 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 "2-amino-1-[4-(benzimidazol-1-yl)phenyl]ethanone;dihydrochl oride" }, { 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 "2-amino-1-[4-(1-benzimidazolyl)phenyl]ethanone;dihydrochlo ride" }, { 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 "2-amino-1-[4-(benzimidazol-1-yl)phenyl]ethanone;dihydrochl oride" }, { 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 "2-amino-1-[4-(benzimidazol-1-yl)phenyl]ethanone;dihydrochl oride" }, { 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 "2-azanyl-1-[4-(benzimidazol-1-yl)phenyl]ethanone;dihydroch loride" }, { 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 "2-amino-1-[4-(benzimidazol-1-yl)phenyl]ethanone;dihydrochl oride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H13N3O.2ClH/c16-9-15(19)11-5-7-12(8-6-11)18-10 -17-13-3-1-2-4-14(13)18;;/h1-8,10H,9,16H2;2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZLQNHKQCCCTSBF-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 "323.0592175" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H15Cl2N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "324.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)N=CN2C3=CC=C(C=C3)C(=O)CN.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 "C1=CC=C2C(=C1)N=CN2C3=CC=C(C=C3)C(=O)CN.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 { 609, 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 "323.0592175" } }, count { heavy-atom 21, 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 3, tautomers -1 } } }