PC-Compounds ::= { { id { id cid 66870879 }, 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 }, element { o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27 }, aid2 { 25, 29, 10, 15, 31, 11, 15, 14, 36, 37, 25, 42, 43, 28, 44, 45, 29, 46, 47, 12, 13, 14, 11, 13, 16, 17, 18, 30, 16, 19, 32, 21, 25, 20, 33, 23, 24, 22, 29, 22, 34, 35, 26, 38, 27, 39, 28, 40, 28, 41 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 77331, 10, -4 }, { 3403, 10, -3 }, { 95453, 10, -4 }, { 95453, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 141289, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 101289, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 111289, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 116289, 10, -4 }, { 116289, 10, -4 }, { 68671, 10, -4 }, { 126289, 10, -4 }, { 126289, 10, -4 }, { 131289, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 97379, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 54641, 10, -4 }, { 113189, 10, -4 }, { 113189, 10, -4 }, { 129389, 10, -4 }, { 129389, 10, -4 }, { 7404, 10, -3 }, { 63301, 10, -4 }, { 144389, 10, -4 }, { 144389, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 905, 10, -3 }, { -1595, 10, -3 }, { -2903, 10, -4 }, { -18997, 10, -4 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { -1095, 10, -3 }, { -95, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { -1595, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { -1095, 10, -3 }, { -2095, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { -95, 10, -3 }, { 1405, 10, -3 }, { 905, 10, -3 }, { -1961, 10, -3 }, { -229, 10, -3 }, { 1405, 10, -3 }, { -1961, 10, -3 }, { -229, 10, -3 }, { -1095, 10, -3 }, { -595, 10, -3 }, { 525, 10, -3 }, { 2991, 10, -4 }, { -2715, 10, -3 }, { -1215, 10, -3 }, { 2025, 10, -3 }, { 1215, 10, -3 }, { -2715, 10, -3 }, { -1785, 10, -3 }, { -2498, 10, -3 }, { 308, 10, -3 }, { -2498, 10, -3 }, { 308, 10, -3 }, { 2715, 10, -3 }, { 2715, 10, -3 }, { -16319, 10, -4 }, { -5581, 10, -4 }, { -405, 10, -3 }, { 525, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 9, 9, 10, 10, 11, 12, 12, 14, 17, 18, 19, 19, 20, 21, 23, 24, 26, 27 }, aid2 { 10, 15, 11, 15, 13, 14, 11, 13, 16, 17, 18, 16, 21, 20, 23, 24, 22, 22, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 622, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000003060 C000000000005801F400001E00100000000C08819F0031D0B6C99000A8032772740082802DA512 A00999213074D88868B2C0DDD1942508689002C8C9A71889C09EC8008240041200209001048008 240040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]terephth alamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]benzene- 1,4-dicarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]b enzene-1,4-dicarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]benzene- 1,4-dicarboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[2-(4-aminophenyl)-6-azanyl-3H-benzimidazol-5-yl]benzene -1,4-dicarboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[6-amino-2-(4-aminophenyl)-3H-benzimidazol-5-yl]terephth alamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H18N6O2/c22-12-4-1-10(2-5-12)21-26-17-8-15(16( 23)9-18(17)27-21)14-7-11(19(24)28)3-6-13(14)20(25)29/h1-9H,22-23H2,(H2,24,28)( H2,25,29)(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RGNJKLSJDWDDFY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.14912384" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C2=NC3=C(N2)C=C(C(=C3)N)C4=C(C=CC(=C4)C(=O)N)C (=O)N)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C2=NC3=C(N2)C=C(C(=C3)N)C4=C(C=CC(=C4)C(=O)N)C (=O)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 "2021.05.07" }, value fval { 167, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.14912384" } }, count { heavy-atom 29, 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 } } }