PC-Compounds ::= { { id { id cid 60652 }, 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 }, element { cl, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22 }, aid2 { 18, 6, 16, 17, 11, 21, 31, 12, 21, 17, 20, 7, 8, 23, 9, 10, 14, 15, 11, 24, 13, 25, 12, 13, 26, 18, 27, 19, 28, 20, 29, 30, 22, 22, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 8, below 23, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 90084, 10, -4 }, { 90084, 10, -4 }, { 59641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 46551, 10, -4 }, { 62731, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 49641, 10, -4 }, { 9592, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 40654, 10, -4 }, { 68628, 10, -4 }, { 9201, 10, -3 }, { 3732, 10, -3 }, { 45997, 10, -4 }, { 10212, 10, -3 }, { 23291, 10, -4 } }, y { { -2694, 10, -4 }, { 7306, 10, -4 }, { -4647, 10, -4 }, { -20742, 10, -4 }, { 22694, 10, -4 }, { -2694, 10, -4 }, { -7694, 10, -4 }, { -7694, 10, -4 }, { -2694, 10, -4 }, { -17694, 10, -4 }, { -7694, 10, -4 }, { -17694, 10, -4 }, { -22694, 10, -4 }, { -2694, 10, -4 }, { -17694, 10, -4 }, { 13184, 10, -4 }, { 13184, 10, -4 }, { -7694, 10, -4 }, { -22694, 10, -4 }, { 22694, 10, -4 }, { -12694, 10, -4 }, { -17694, 10, -4 }, { -8894, 10, -4 }, { 3506, 10, -4 }, { -20794, 10, -4 }, { -28894, 10, -4 }, { 3506, 10, -4 }, { -20794, 10, -4 }, { 11268, 10, -4 }, { 11268, 10, -4 }, { 1246, 10, -4 }, { -28894, 10, -4 }, { 2771, 10, -3 }, { -12694, 10, -4 }, { -20794, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 12, 14, 15, 16, 18, 19 }, aid2 { 16, 17, 11, 21, 12, 21, 17, 20, 8, 9, 10, 14, 15, 11, 13, 12, 13, 18, 19, 20, 22, 22 } } } } } }, 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 { 38, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { 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 '00000371C07B8000040000000000000000000000000162C000003060 0000000000005801FC00001C02100000000C2AC11E243DD0B7CD9000A0033467640082802DB117 A009D9A03876988868A2C19B91942008689002C8C8271080C00E0800006000000020100000C000 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 "6-[(3-chlorophenyl)-imidazol-1-yl-methyl]-1H-benzimidazole" }, { 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 "6-[(3-chlorophenyl)-(1-imidazolyl)methyl]-1H-benzimidazole" }, { 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 "6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1H-benzimi dazole" }, { 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 "6-[(3-chlorophenyl)-imidazol-1-ylmethyl]-1H-benzimidazole" }, { 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 "6-[(3-chlorophenyl)-imidazol-1-yl-methyl]-1H-benzimidazole" }, { 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 "6-[(3-chlorophenyl)-imidazol-1-yl-methyl]-1H-benzimidazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H13ClN4/c18-14-3-1-2-12(8-14)17(22-7-6-19-11-2 2)13-4-5-15-16(9-13)21-10-20-15/h1-11,17H,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UGFHIPBXIWJXNA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.0828741" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H13ClN4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.8" }, { 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(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4" }, { 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(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4" }, { 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 { 465, 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 "308.0828741" } }, count { heavy-atom 22, 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 } } }