PC-Compounds ::= { { id { id cid 51361189 }, 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 }, element { o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 18, 18, 18, 19, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27 }, aid2 { 14, 24, 15, 24, 21, 27, 22, 27, 17, 20, 9, 10, 29, 12, 20, 31, 17, 33, 11, 12, 13, 16, 17, 14, 28, 15, 19, 19, 30, 20, 23, 25, 32, 22, 23, 26, 34, 35, 36, 26, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 98433, 10, -4 }, { 98433, 10, -4 }, { 2, 10, 0 }, { 31961, 10, -4 }, { 37218, 10, -4 }, { 34833, 10, -4 }, { 61945, 10, -4 }, { 51775, 10, -4 }, { 52163, 10, -4 }, { 6299, 10, -3 }, { 7165, 10, -3 }, { 53854, 10, -4 }, { 8031, 10, -3 }, { 88971, 10, -4 }, { 88971, 10, -4 }, { 7165, 10, -3 }, { 47163, 10, -4 }, { 40186, 10, -4 }, { 8031, 10, -3 }, { 42265, 10, -4 }, { 28596, 10, -4 }, { 36028, 10, -4 }, { 30675, 10, -4 }, { 104269, 10, -4 }, { 47617, 10, -4 }, { 45538, 10, -4 }, { 22075, 10, -4 }, { 8031, 10, -3 }, { 66552, 10, -4 }, { 66281, 10, -4 }, { 56383, 10, -4 }, { 8031, 10, -3 }, { 49642, 10, -4 }, { 26068, 10, -4 }, { 108878, 10, -4 }, { 108878, 10, -4 }, { 53514, 10, -4 }, { 50146, 10, -4 }, { 15909, 10, -4 }, { 22073, 10, -4 } }, y { { 1688, 10, -3 }, { 786, 10, -4 }, { -25752, 10, -4 }, { -36521, 10, -4 }, { 21152, 10, -4 }, { 8585, 10, -4 }, { 28778, 10, -4 }, { 4984, 10, -4 }, { 30857, 10, -4 }, { 18833, 10, -4 }, { 13833, 10, -4 }, { 14766, 10, -4 }, { 18833, 10, -4 }, { 13833, 10, -4 }, { 3833, 10, -4 }, { 3833, 10, -4 }, { 22197, 10, -4 }, { -7888, 10, -4 }, { -1167, 10, -4 }, { 1894, 10, -4 }, { -20759, 10, -4 }, { -2745, 10, -3 }, { -10978, 10, -4 }, { 8833, 10, -4 }, { -14579, 10, -4 }, { -2436, 10, -3 }, { -35474, 10, -4 }, { 25033, 10, -4 }, { 32927, 10, -4 }, { 733, 10, -4 }, { 836, 10, -4 }, { -7367, 10, -4 }, { 36521, 10, -4 }, { -6829, 10, -4 }, { 4686, 10, -4 }, { 1298, 10, -3 }, { -12663, 10, -4 }, { -28509, 10, -4 }, { -36124, 10, -4 }, { -41674, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 10, 11, 11, 12, 13, 14, 15, 16, 18, 18, 21, 21, 22, 25 }, aid2 { 9, 10, 17, 12, 13, 16, 17, 14, 15, 19, 19, 23, 25, 22, 23, 26, 26 } } } } } }, 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 { 668, 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 7 }, { 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 3 }, { 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 3 }, { 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 '00000371C07B38000000000000000000000000000001224400003060 00000000000048014000001E00180000000C0C819803300E82E204008802255250008208002420 021AA801868CC81D663284B53BB4312A64C4118EA9C7BADC12CE20000100000040004000020000 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 "N-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl] -1,3-benzodioxole-5-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-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl] -1,3-benzodioxole-5-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-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazo l-4-yl]-1,3-benzodioxole-5-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-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl] -1,3-benzodioxole-5-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-(1,3-benzodioxol-5-yl)-5-oxidanylidene-1,2-dihydropyr azol-4-yl]-1,3-benzodioxole-5-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-(1,3-benzodioxol-5-yl)-5-keto-3-pyrazolin-4-yl]-piper onylamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H13N3O6/c22-17(10-2-4-12-14(6-10)27-8-25-12)19 -16-15(20-21-18(16)23)9-1-3-11-13(5-9)26-7-24-11/h1-6H,7-8H2,(H,19,22)(H2,20,2 1,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WPLAEDCQYSMTOM-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.08043514" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)C3=C(C(=O)NN3)NC(=O)C4=CC5=C(C=C4)OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1OC2=C(O1)C=C(C=C2)C3=C(C(=O)NN3)NC(=O)C4=CC5=C(C=C4)OCO5" }, { 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 { 107, 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 "367.08043514" } }, count { heavy-atom 27, 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 } } }