PC-Compounds ::= { { id { id cid 63312042 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 16, 20, 18, 21, 5, 8, 12, 7, 9, 24, 10, 7, 8, 10, 22, 23, 11, 13, 14, 25, 15, 26, 17, 27, 16, 28, 19, 29, 17, 30, 18, 31, 19, 32, 33, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { 52531, 10, -4 }, { 72101, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 46783, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 62781, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 56103, 10, -4 }, { 72566, 10, -4 }, { 2, 10, 0 }, { 59209, 10, -4 }, { 2, 10, 0 }, { 68994, 10, -4 }, { 75673, 10, -4 }, { 55637, 10, -4 }, { 81886, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 63815, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 50036, 10, -4 }, { 76707, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 81739, 10, -4 }, { 61531, 10, -4 }, { 57564, 10, -4 }, { 49744, 10, -4 }, { 83164, 10, -4 }, { 87953, 10, -4 }, { 80607, 10, -4 } }, y { { 27003, 10, -4 }, { 31127, 10, -4 }, { -31508, 10, -4 }, { -6893, 10, -4 }, { -34556, 10, -4 }, { -18461, 10, -4 }, { -8956, 10, -4 }, { -21508, 10, -4 }, { 2612, 10, -4 }, { -26508, 10, -4 }, { -16508, 10, -4 }, { -36508, 10, -4 }, { 10055, 10, -4 }, { 4674, 10, -4 }, { -21508, 10, -4 }, { 1956, 10, -3 }, { -31508, 10, -4 }, { 21622, 10, -4 }, { 14179, 10, -4 }, { 36508, 10, -4 }, { 3319, 10, -3 }, { -2759, 10, -4 }, { -8082, 10, -4 }, { -11508, 10, -4 }, { -26508, 10, -4 }, { -10308, 10, -4 }, { -42708, 10, -4 }, { 8776, 10, -4 }, { 59, 10, -4 }, { -18408, 10, -4 }, { -34608, 10, -4 }, { 15458, 10, -4 }, { 34582, 10, -4 }, { 42401, 10, -4 }, { 38434, 10, -4 }, { 27123, 10, -4 }, { 34468, 10, -4 }, { 39256, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 6, 6, 8, 9, 9, 11, 12, 13, 14, 15, 16, 18 }, aid2 { 5, 8, 12, 10, 8, 10, 11, 13, 14, 15, 17, 16, 19, 17, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 329, 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 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 '00000371E07B30000000000000000000000000000001600000003C40 0000000000005801F000001E00180000000C0CC19E063EC6B2C81400A20334674400928C2031A2 2018D8A03EEC980D26E2C4F1DB84B42A66D819CAE807B0D0430C00400002000040000080000400 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 "3,4-dimethoxy-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline" }, { 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 "3,4-dimethoxy-N-(3-pyrazolo[1,5-a]pyridinylmethyl)aniline" }, { 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 "3,4-dimethoxy-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl) aniline" }, { 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 "3,4-dimethoxy-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline" }, { 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 "3,4-dimethoxy-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline" }, { 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 "(3,4-dimethoxyphenyl)-(pyrazolo[1,5-a]pyridin-3-ylmethyl)a mine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H17N3O2/c1-20-15-7-6-13(9-16(15)21-2)17-10-12- 11-18-19-8-4-3-5-14(12)19/h3-9,11,17H,10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QRWZDRMJLDINSR-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 { 25, 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 "283.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "283.32" }, { 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)NCC2=C3C=CC=CN3N=C2)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)NCC2=C3C=CC=CN3N=C2)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 { 478, 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 "283.132076794" } }, count { heavy-atom 21, 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 } } }