PC-Compounds ::= { { id { id cid 57398410 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { cl, n, n, n, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 18, 11, 12, 13, 13, 14, 24, 25, 26, 6, 7, 11, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 10, 34, 35, 38, 39, 36, 37, 14, 16, 15, 17, 19, 20, 18, 40, 21, 41, 21, 22, 42, 23, 43, 44, 24, 45, 24, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 2, 10, 0 }, { 55443, 10, -4 }, { 55443, 10, -4 }, { 101279, 10, -4 }, { 51871, 10, -4 }, { 54978, 10, -4 }, { 42086, 10, -4 }, { 48299, 10, -4 }, { 35408, 10, -4 }, { 38514, 10, -4 }, { 5855, 10, -3 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 2866, 10, -3 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 106279, 10, -4 }, { 106279, 10, -4 }, { 49945, 10, -4 }, { 60447, 10, -4 }, { 58803, 10, -4 }, { 36822, 10, -4 }, { 44399, 10, -4 }, { 53563, 10, -4 }, { 45987, 10, -4 }, { 29938, 10, -4 }, { 31582, 10, -4 }, { 64019, 10, -4 }, { 62375, 10, -4 }, { 38309, 10, -4 }, { 32376, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 23291, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 10091, 10, -3 }, { 109379, 10, -4 }, { 111648, 10, -4 }, { 111648, 10, -4 }, { 109379, 10, -4 }, { 10091, 10, -3 } }, y { { -5972, 10, -4 }, { -7925, 10, -4 }, { -24019, 10, -4 }, { -15972, 10, -4 }, { 9024, 10, -4 }, { 18529, 10, -4 }, { 6961, 10, -4 }, { 25972, 10, -4 }, { 14404, 10, -4 }, { 2391, 10, -3 }, { 1581, 10, -4 }, { -10972, 10, -4 }, { -15972, 10, -4 }, { -20972, 10, -4 }, { -15972, 10, -4 }, { -5972, 10, -4 }, { -25972, 10, -4 }, { -10972, 10, -4 }, { -7312, 10, -4 }, { -24632, 10, -4 }, { -20972, 10, -4 }, { -7312, 10, -4 }, { -24632, 10, -4 }, { -15972, 10, -4 }, { -24632, 10, -4 }, { -7312, 10, -4 }, { 313, 10, -3 }, { 15609, 10, -4 }, { 23408, 10, -4 }, { 3685, 10, -4 }, { 1209, 10, -4 }, { 29248, 10, -4 }, { 31724, 10, -4 }, { 17325, 10, -4 }, { 9525, 10, -4 }, { -134, 10, -3 }, { 646, 10, -3 }, { 30106, 10, -4 }, { 24783, 10, -4 }, { 228, 10, -4 }, { -32172, 10, -4 }, { -1942, 10, -4 }, { -30002, 10, -4 }, { -24072, 10, -4 }, { -1942, 10, -4 }, { -30002, 10, -4 }, { -27732, 10, -4 }, { -30002, 10, -4 }, { -21532, 10, -4 }, { -10412, 10, -4 }, { -1942, 10, -4 }, { -4212, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 12, 12, 14, 15, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 12, 13, 13, 14, 14, 16, 17, 19, 20, 18, 21, 21, 22, 23, 24, 24 } } } } } }, 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 { 443, 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 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07B00000400000000000000000000000001600000003060 C000000000005801F400001C02000000000D0AC11F2433D0B70C1000A0032662640082802D2117 A009D8203876988868A2C19B91942008688002C8C8271080000E08004000020000201000800004 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-1-(cyclohexylmethyl)benzimidazol-2-yl]-N,N-dim ethyl-aniline" }, { 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-1-(cyclohexylmethyl)-2-benzimidazolyl]-N,N-dim ethylaniline" }, { 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-1-(cyclohexylmethyl)benzimidazol-2-yl]-N,N-dimethylaniline" }, { 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-1-(cyclohexylmethyl)benzimidazol-2-yl]-N,N-dim ethylaniline" }, { 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-1-(cyclohexylmethyl)benzimidazol-2-yl]-N,N- dimethyl-aniline" }, { 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-1-(cyclohexylmethyl)benzimidazol-2-yl]phenyl] -dimethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H26ClN3/c1-25(2)19-11-8-17(9-12-19)22-24-20-13 -10-18(23)14-21(20)26(22)15-16-6-4-3-5-7-16/h8-14,16H,3-7,15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LJLZXVXZYIAWHG-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 { 62, 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 "367.1815255" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H26ClN3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "367.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C2=NC3=C(N2CC4CCCCC4)C=C(C=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C)C1=CC=C(C=C1)C2=NC3=C(N2CC4CCCCC4)C=C(C=C3)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 { 211, 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 "367.1815255" } }, count { heavy-atom 26, 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 } } }