PC-Compounds ::= { { id { id cid 60219816 }, 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 }, element { o, n, n, n, n, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 15, 6, 9, 11, 8, 15, 31, 12, 13, 34, 10, 11, 7, 25, 26, 8, 27, 28, 29, 30, 10, 16, 18, 32, 15, 17, 14, 20, 17, 21, 19, 33, 35, 22, 36, 22, 37, 23, 38, 24, 39, 40, 24, 41, 42 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 67619, 10, -4 }, { 97619, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 100938, 10, -4 }, { 92619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 107506, 10, -4 }, { 109568, 10, -4 }, { 93568, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 114949, 10, -4 }, { 46783, 10, -4 }, { 119073, 10, -4 }, { 124454, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 126516, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 91542, 10, -4 }, { 98445, 10, -4 }, { 83695, 10, -4 }, { 76793, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 64519, 10, -4 }, { 87501, 10, -4 }, { 11367, 10, -3 }, { 48709, 10, -4 }, { 48709, 10, -4 }, { 120352, 10, -4 }, { 129069, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 13241, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -22555, 10, -4 }, { 12086, 10, -4 }, { -5234, 10, -4 }, { -21942, 10, -4 }, { 27835, 10, -4 }, { 3426, 10, -4 }, { 3426, 10, -4 }, { -5234, 10, -4 }, { 13117, 10, -4 }, { 22902, 10, -4 }, { 21164, 10, -4 }, { -13894, 10, -4 }, { -18894, 10, -4 }, { -8894, 10, -4 }, { -13894, 10, -4 }, { 6438, 10, -4 }, { -5847, 10, -4 }, { 26008, 10, -4 }, { 9545, 10, -4 }, { -23894, 10, -4 }, { -3894, 10, -4 }, { 1933, 10, -3 }, { -18894, 10, -4 }, { -8894, 10, -4 }, { -268, 10, -3 }, { 1306, 10, -4 }, { 9532, 10, -4 }, { 5547, 10, -4 }, { -1134, 10, -3 }, { -7355, 10, -4 }, { 135, 10, -4 }, { 22443, 10, -4 }, { 372, 10, -4 }, { -27835, 10, -4 }, { 46, 10, -4 }, { 32075, 10, -4 }, { 5404, 10, -4 }, { -30094, 10, -4 }, { 2306, 10, -4 }, { 21256, 10, -4 }, { -21994, 10, -4 }, { -5794, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 5, 9, 9, 10, 12, 13, 13, 14, 14, 16, 18, 19, 20, 21, 23 }, aid2 { 9, 11, 12, 13, 10, 11, 10, 16, 18, 17, 14, 20, 17, 21, 19, 22, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 2 }, { 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 5 }, { 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 '00000371E07BA000000000000000000000000000000162C000003060 0000000000005801FE00001E00100000000C08C19E0435D0F7CD9000A8032573740082802D3712 A009D9A1B874D88868F2C0DDB1942108689602C8C9A71889809E00000000000200200000000000 040040000000000000'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 "N-[3-(benzimidazol-1-yl)propyl]-1H-indole-2-carboxamide" }, { 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 "N-[3-(1-benzimidazolyl)propyl]-1H-indole-2-carboxamide" }, { 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 "N-[3-(benzimidazol-1-yl)propyl]-1H-indole-2- carboxamide" }, { 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 "N-[3-(benzimidazol-1-yl)propyl]-1H-indole-2-carboxamide" }, { 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 "N-[3-(benzimidazol-1-yl)propyl]-1H-indole-2-carboxamide" }, { 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 "N-[3-(benzimidazol-1-yl)propyl]-1H-indole-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H18N4O/c24-19(17-12-14-6-1-2-7-15(14)22-17)20- 10-5-11-23-13-21-16-8-3-4-9-18(16)23/h1-4,6-9,12-13,22H,5,10-11H2,(H,20,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KQMCAWNFFJLKDE-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 { 32, 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 "318.14806121" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.4" }, { 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=C2C(=C1)C=C(N2)C(=O)NCCCN3C=NC4=CC=CC=C43" }, { 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=C2C(=C1)C=C(N2)C(=O)NCCCN3C=NC4=CC=CC=C43" }, { 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 { 627, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "318.14806121" } }, count { heavy-atom 24, 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 } } }