PC-Compounds ::= { { id { id cid 51361188 }, 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 }, element { o, o, o, o, n, n, n, 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, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 17, 13, 17, 15, 18, 6, 8, 27, 15, 29, 10, 18, 30, 9, 10, 11, 14, 15, 12, 25, 13, 16, 16, 26, 28, 31, 32, 19, 20, 21, 22, 33, 23, 34, 24, 35, 24, 36, 37 }, order { 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, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 89837, 10, -4 }, { 89837, 10, -4 }, { 28622, 10, -4 }, { 26237, 10, -4 }, { 53349, 10, -4 }, { 43567, 10, -4 }, { 43179, 10, -4 }, { 54394, 10, -4 }, { 63054, 10, -4 }, { 45258, 10, -4 }, { 71714, 10, -4 }, { 80375, 10, -4 }, { 80375, 10, -4 }, { 63054, 10, -4 }, { 38567, 10, -4 }, { 71714, 10, -4 }, { 95673, 10, -4 }, { 33669, 10, -4 }, { 3159, 10, -3 }, { 22079, 10, -4 }, { 39021, 10, -4 }, { 2, 10, 0 }, { 36942, 10, -4 }, { 27431, 10, -4 }, { 71714, 10, -4 }, { 57685, 10, -4 }, { 57956, 10, -4 }, { 71714, 10, -4 }, { 41045, 10, -4 }, { 47787, 10, -4 }, { 100282, 10, -4 }, { 100282, 10, -4 }, { 17472, 10, -4 }, { 44918, 10, -4 }, { 14103, 10, -4 }, { 4155, 10, -3 }, { 26142, 10, -4 } }, y { { 12345, 10, -4 }, { -375, 10, -3 }, { 16616, 10, -4 }, { 405, 10, -3 }, { 24243, 10, -4 }, { 26322, 10, -4 }, { 449, 10, -4 }, { 14298, 10, -4 }, { 9298, 10, -4 }, { 1023, 10, -3 }, { 14298, 10, -4 }, { 9298, 10, -4 }, { -702, 10, -4 }, { -702, 10, -4 }, { 17662, 10, -4 }, { -5702, 10, -4 }, { 4298, 10, -4 }, { -2641, 10, -4 }, { -12423, 10, -4 }, { -15513, 10, -4 }, { -19114, 10, -4 }, { -25295, 10, -4 }, { -28896, 10, -4 }, { -31986, 10, -4 }, { 20498, 10, -4 }, { -3802, 10, -4 }, { 28391, 10, -4 }, { -11902, 10, -4 }, { 31986, 10, -4 }, { -37, 10, -2 }, { 15, 10, -3 }, { 8445, 10, -4 }, { -11364, 10, -4 }, { -17198, 10, -4 }, { -2721, 10, -3 }, { -33044, 10, -4 }, { -3805, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 8, 9, 9, 10, 11, 12, 13, 14, 19, 19, 20, 21, 22, 23 }, aid2 { 6, 8, 15, 10, 11, 14, 15, 12, 13, 16, 16, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 556, 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 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 '00000371C07B38000000000000000000000000000001220000003060 00000000000048014000001E00180000000C0C819803300E82E204008802255250008208002420 021AA801868CC81D663284B53BB4312A64C4118EA9C7B8D8108E20000100000040004000020000 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] 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-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl] benzamide" }, { 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]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-[3-(1,3-benzodioxol-5-yl)-5-oxo-1,2-dihydropyrazol-4-yl] benzamide" }, { 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]benzamide" }, { 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]benzam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H13N3O4/c21-16(10-4-2-1-3-5-10)18-15-14(19-20- 17(15)22)11-6-7-12-13(8-11)24-9-23-12/h1-8H,9H2,(H,18,21)(H2,19,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IPGPKIORYGNCCS-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 { 22, 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 "323.09060590" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H13N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.30" }, { 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=CC=CC=C4" }, { 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=CC=CC=C4" }, { 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 { 887, 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 "323.09060590" } }, 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 } } }