PC-Compounds ::= { { id { id cid 60427325 }, 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 }, element { o, o, o, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 22, 22, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 23, 27, 25, 28, 21, 8, 10, 11, 9, 11, 10, 20, 15, 21, 37, 9, 12, 14, 13, 29, 17, 30, 16, 31, 19, 32, 16, 20, 33, 19, 34, 21, 22, 24, 35, 36, 23, 38, 25, 26, 39, 26, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 61851, 10, -4 }, { 81421, 10, -4 }, { 75673, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 59674, 10, -4 }, { 59209, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 2866, 10, -3 }, { 56103, 10, -4 }, { 46318, 10, -4 }, { 2, 10, 0 }, { 72101, 10, -4 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 68994, 10, -4 }, { 65422, 10, -4 }, { 68529, 10, -4 }, { 81886, 10, -4 }, { 78314, 10, -4 }, { 84993, 10, -4 }, { 64957, 10, -4 }, { 91206, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 37144, 10, -4 }, { 2866, 10, -3 }, { 42177, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 68848, 10, -4 }, { 55069, 10, -4 }, { 59356, 10, -4 }, { 86027, 10, -4 }, { 91059, 10, -4 }, { 7085, 10, -3 }, { 66883, 10, -4 }, { 59064, 10, -4 }, { 92484, 10, -4 }, { 97272, 10, -4 }, { 89927, 10, -4 } }, y { { 41261, 10, -4 }, { 45385, 10, -4 }, { -79, 10, -4 }, { -32719, 10, -4 }, { -48813, 10, -4 }, { -21151, 10, -4 }, { 5302, 10, -4 }, { -35766, 10, -4 }, { -45766, 10, -4 }, { -23213, 10, -4 }, { -40766, 10, -4 }, { -30766, 10, -4 }, { -1577, 10, -3 }, { -50766, 10, -4 }, { -4203, 10, -4 }, { -6265, 10, -4 }, { -35766, 10, -4 }, { 1687, 10, -3 }, { -45766, 10, -4 }, { -11646, 10, -4 }, { 7364, 10, -4 }, { 24313, 10, -4 }, { 33818, 10, -4 }, { 18932, 10, -4 }, { 3588, 10, -3 }, { 28437, 10, -4 }, { 50766, 10, -4 }, { 47447, 10, -4 }, { -40766, 10, -4 }, { -24566, 10, -4 }, { -17049, 10, -4 }, { -56966, 10, -4 }, { -1651, 10, -4 }, { -32666, 10, -4 }, { -48866, 10, -4 }, { -10368, 10, -4 }, { 9917, 10, -4 }, { 23034, 10, -4 }, { 14317, 10, -4 }, { 29716, 10, -4 }, { 4884, 10, -3 }, { 56659, 10, -4 }, { 52692, 10, -4 }, { 41381, 10, -4 }, { 48726, 10, -4 }, { 53514, 10, -4 } }, 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 { 4, 4, 5, 5, 6, 6, 8, 8, 9, 10, 12, 13, 14, 15, 15, 17, 18, 18, 22, 23, 24, 25 }, aid2 { 8, 11, 9, 11, 10, 20, 9, 12, 14, 13, 17, 16, 19, 16, 20, 19, 22, 24, 23, 25, 26, 26 } } } } } }, 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 { 534, 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 1 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C60 8000000000005801FC00001E00100000000C0CC19E063FF6B7CC1400A8033777740082882D3532 A009D8213EFCD88D6EF2C4BD9B94312A6CD413CAE9A7BADC12CE20000100000040204000020000 008040000000000000'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-[6-(benzimidazol-1-yl)-3-pyridyl]-3,4-dimethoxy-benzamide" }, { 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-[6-(1-benzimidazolyl)-3-pyridinyl]-3,4-dimethoxybenzamide" }, { 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-[6-(benzimidazol-1-yl)pyridin-3-yl]-3,4-dimethoxy benzamide" }, { 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-[6-(benzimidazol-1-yl)pyridin-3-yl]-3,4-dimethoxybenzami de" }, { 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-[6-(benzimidazol-1-yl)pyridin-3-yl]-3,4-dimethoxy-benzam ide" }, { 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-[6-(benzimidazol-1-yl)-3-pyridyl]-3,4-dimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H18N4O3/c1-27-18-9-7-14(11-19(18)28-2)21(26)24 -15-8-10-20(22-12-15)25-13-23-16-5-3-4-6-17(16)25/h3-13H,1-2H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JUOULJSGWUSXAJ-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 { 31, 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 "374.13789045" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C(=O)NC2=CN=C(C=C2)N3C=NC4=CC=CC=C43)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C(=O)NC2=CN=C(C=C2)N3C=NC4=CC=CC=C43)OC" }, { 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 { 783, 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 "374.13789045" } }, count { heavy-atom 28, 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 } } }