PC-Compounds ::= { { id { id cid 655586 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 11, 6, 7, 19, 7, 8, 12, 26, 27, 18, 28, 29, 8, 10, 9, 11, 14, 15, 12, 20, 13, 13, 21, 16, 22, 17, 23, 18, 24, 18, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, 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 }, conformers { { x { { 4269, 10, -3 }, { 60812, 10, -4 }, { 60812, 10, -4 }, { 25369, 10, -4 }, { 106648, 10, -4 }, { 5135, 10, -3 }, { 66648, 10, -4 }, { 5135, 10, -3 }, { 76648, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 81648, 10, -4 }, { 81648, 10, -4 }, { 91648, 10, -4 }, { 91648, 10, -4 }, { 96648, 10, -4 }, { 62738, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 78548, 10, -4 }, { 78548, 10, -4 }, { 94748, 10, -4 }, { 94748, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 109748, 10, -4 }, { 109748, 10, -4 } }, y { { -181, 10, -2 }, { 9947, 10, -4 }, { -6147, 10, -4 }, { 119, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { -31, 10, -2 }, { 19, 10, -2 }, { 119, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { -31, 10, -2 }, { 1056, 10, -3 }, { -676, 10, -3 }, { 1056, 10, -3 }, { -676, 10, -3 }, { 19, 10, -2 }, { 1584, 10, -3 }, { 181, 10, -2 }, { -62, 10, -2 }, { 1593, 10, -3 }, { -1213, 10, -3 }, { 1593, 10, -3 }, { -1213, 10, -3 }, { 88, 10, -2 }, { 181, 10, -2 }, { -3469, 10, -4 }, { 7269, 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, 6, 6, 8, 9, 9, 10, 11, 12, 14, 15, 16, 17 }, aid2 { 6, 7, 7, 8, 8, 10, 11, 14, 15, 12, 13, 13, 16, 17, 18, 18 } } } } } }, 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 { 293, 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 '00000371C07380000400000000000000000000000001600000003060 0000000000005801F400001C02100000000C0A811F2031D0B6C99000A0032662640082802DA117 A00999203076988868A2C1DBD1D42408689002C8C8271080000E0800800006000030100100000C 000060000000000000'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-(4-aminophenyl)-7-chloro-3H-benzimidazol-5-amine" }, { 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-(4-aminophenyl)-7-chloro-3H-benzimidazol-5-amine" }, { 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-(4-aminophenyl)-7-chloro-3H-benzimidazol-5-amine" }, { 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-(4-aminophenyl)-7-chloro-3H-benzimidazol-5-amine" }, { 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-(4-aminophenyl)-7-chloranyl-3H-benzimidazol-5-amine" }, { 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-amino-4-chloro-1H-benzimidazol-2-yl)phenyl]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/C13H11ClN4/c14-10-5-9(16)6-11-12(10)18-13(17-11)7 -1-3-8(15)4-2-7/h1-6H,15-16H2,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NZRATORTMDZJPL-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 { 24, 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 "258.0672241" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H11ClN4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "258.70" }, { 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=C1C2=NC3=C(N2)C=C(C=C3Cl)N)N" }, { 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=C1C2=NC3=C(N2)C=C(C=C3Cl)N)N" }, { 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 { 807, 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 "258.0672241" } }, count { heavy-atom 18, 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 } } }