PC-Compounds ::= { { id { id cid 69223258 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 15, 25, 19, 26, 4, 7, 14, 8, 10, 21, 7, 8, 9, 11, 10, 12, 13, 20, 16, 27, 15, 28, 18, 29, 17, 30, 19, 17, 31, 32, 19, 33, 22, 34, 23, 24, 23, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 72566, 10, -4 }, { 59209, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 46318, 10, -4 }, { 56103, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 75673, 10, -4 }, { 52531, 10, -4 }, { 2866, 10, -3 }, { 63815, 10, -4 }, { 37144, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 42177, 10, -4 }, { 64519, 10, -4 }, { 80719, 10, -4 }, { 88819, 10, -4 }, { 77249, 10, -4 }, { 85719, 10, -4 }, { 87988, 10, -4 }, { 81566, 10, -4 }, { 77599, 10, -4 }, { 6978, 10, -3 }, { 57145, 10, -4 }, { 4839, 10, -3 }, { 47916, 10, -4 } }, y { { 13087, 10, -4 }, { 27973, 10, -4 }, { -23095, 10, -4 }, { -26143, 10, -4 }, { -26756, 10, -4 }, { -10048, 10, -4 }, { -13095, 10, -4 }, { -18095, 10, -4 }, { -543, 10, -4 }, { -18095, 10, -4 }, { -8095, 10, -4 }, { 1519, 10, -4 }, { 69, 10, -2 }, { -28095, 10, -4 }, { 11025, 10, -4 }, { -13095, 10, -4 }, { -23095, 10, -4 }, { 16405, 10, -4 }, { 18468, 10, -4 }, { -9435, 10, -4 }, { -26756, 10, -4 }, { -9435, 10, -4 }, { -18095, 10, -4 }, { -35416, 10, -4 }, { 22592, 10, -4 }, { 35416, 10, -4 }, { -1895, 10, -4 }, { -3095, 10, -4 }, { 5622, 10, -4 }, { -34295, 10, -4 }, { -9995, 10, -4 }, { -26195, 10, -4 }, { 2102, 10, -3 }, { -4066, 10, -4 }, { -4066, 10, -4 }, { -18095, 10, -4 }, { -38516, 10, -4 }, { -40785, 10, -4 }, { -32316, 10, -4 }, { 20666, 10, -4 }, { 28485, 10, -4 }, { 24518, 10, -4 }, { 39556, 10, -4 }, { 4003, 10, -3 }, { 31275, 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 { 3, 3, 3, 4, 5, 5, 6, 6, 7, 9, 9, 10, 11, 12, 13, 14, 15, 16, 18, 20, 21, 22 }, aid2 { 4, 7, 14, 8, 10, 21, 7, 8, 11, 12, 13, 20, 16, 15, 18, 17, 19, 17, 19, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 463, 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 4 }, { 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 0 }, { 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 '00000371E07B30000000000000000000000000000001600000003C58 8000000000005801FC00001E00080000000C0CC19E063EC6B2081400A20334674400928C2031A2 2018D8203EEC980D66E2C4F1DB94B42A64C811CAE80790D0F30EA0000100000040004000020000 008000000000000000'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 "3-(3,4-dimethoxyphenyl)-2-(6-methyl-2-pyridyl)pyrazolo[1,5 -a]pyridine" }, { 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 "3-(3,4-dimethoxyphenyl)-2-(6-methyl-2-pyridinyl)pyrazolo[1 ,5-a]pyridine" }, { 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 "3-(3,4-dimethoxyphenyl)-2-(6-methylpyridin-2-yl)pyrazolo[1 ,5-a]pyridine" }, { 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 "3-(3,4-dimethoxyphenyl)-2-(6-methylpyridin-2-yl)pyrazolo[1 ,5-a]pyridine" }, { 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 "3-(3,4-dimethoxyphenyl)-2-(6-methylpyridin-2-yl)pyrazolo[1 ,5-a]pyridine" }, { 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 "3-(3,4-dimethoxyphenyl)-2-(6-methyl-2-pyridyl)pyrazolo[1,5 -a]pyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H19N3O2/c1-14-7-6-8-16(22-14)21-20(17-9-4-5-12 -24(17)23-21)15-10-11-18(25-2)19(13-15)26-3/h4-13H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OVDGNWZZQORLSD-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 { 37, 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 "345.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "345.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CC=C1)C2=NN3C=CC=CC3=C2C4=CC(=C(C=C4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CC=C1)C2=NN3C=CC=CC3=C2C4=CC(=C(C=C4)OC)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 { 486, 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 "345.147726857" } }, 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 } } }