PC-Compounds ::= { { id { id cid 51361196 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 10, 17, 24, 14, 6, 7, 25, 8, 14, 26, 10, 27, 8, 9, 10, 11, 12, 15, 28, 16, 29, 14, 18, 19, 17, 30, 17, 31, 21, 32, 22, 33, 21, 22, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 44865, 10, -4 }, { 33987, 10, -4 }, { 5694, 10, -3 }, { 25896, 10, -4 }, { 51588, 10, -4 }, { 28987, 10, -4 }, { 33987, 10, -4 }, { 42077, 10, -4 }, { 33987, 10, -4 }, { 38987, 10, -4 }, { 25326, 10, -4 }, { 42647, 10, -4 }, { 6853, 10, -3 }, { 59019, 10, -4 }, { 25326, 10, -4 }, { 42647, 10, -4 }, { 33987, 10, -4 }, { 70609, 10, -4 }, { 75961, 10, -4 }, { 87551, 10, -4 }, { 80119, 10, -4 }, { 85472, 10, -4 }, { 97061, 10, -4 }, { 25326, 10, -4 }, { 2, 10, 0 }, { 52876, 10, -4 }, { 25342, 10, -4 }, { 19957, 10, -4 }, { 48016, 10, -4 }, { 19957, 10, -4 }, { 48016, 10, -4 }, { 66001, 10, -4 }, { 74672, 10, -4 }, { 81408, 10, -4 }, { 90079, 10, -4 }, { 95145, 10, -4 }, { 102958, 10, -4 }, { 98977, 10, -4 }, { 22226, 10, -4 }, { 19957, 10, -4 }, { 28426, 10, -4 } }, y { { 34239, 10, -4 }, { -29239, 10, -4 }, { 30021, 10, -4 }, { 16639, 10, -4 }, { 13548, 10, -4 }, { 26149, 10, -4 }, { 10761, 10, -4 }, { 16639, 10, -4 }, { 761, 10, -4 }, { 26149, 10, -4 }, { -4239, 10, -4 }, { -4239, 10, -4 }, { 1715, 10, -3 }, { 2024, 10, -3 }, { -14239, 10, -4 }, { -14239, 10, -4 }, { -19239, 10, -4 }, { 7368, 10, -4 }, { 23841, 10, -4 }, { 10969, 10, -4 }, { 4278, 10, -4 }, { 20751, 10, -4 }, { 7879, 10, -4 }, { -34239, 10, -4 }, { 14723, 10, -4 }, { 7484, 10, -4 }, { 31165, 10, -4 }, { -1139, 10, -4 }, { -1139, 10, -4 }, { -17339, 10, -4 }, { -17339, 10, -4 }, { 3219, 10, -4 }, { 29905, 10, -4 }, { -1787, 10, -4 }, { 24899, 10, -4 }, { 1982, 10, -4 }, { 5963, 10, -4 }, { 13776, 10, -4 }, { -2887, 10, -3 }, { -37339, 10, -4 }, { -39609, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 7, 8, 9, 9, 11, 12, 13, 13, 15, 16, 18, 19, 20, 20 }, aid2 { 6, 7, 10, 8, 10, 11, 12, 15, 16, 18, 19, 17, 17, 21, 22, 21, 22 } } } } } }, 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 { 516, 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 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 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 '00000371E07B30000000000000000000000000000001000000003060 00000000000000014000001E00180000000C0C819802320682E204008802255250008208002420 021AA801860CC80C663284B53B94312864C41188A9C798D8008E6000000000000000C000000000 000000000000000000'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-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-me thyl-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-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-me thylbenzamide" }, { 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-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-y l]-4-methylbenzamide" }, { 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-(4-methoxyphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-me thylbenzamide" }, { 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-(4-methoxyphenyl)-5-oxidanylidene-1,2-dihydropyrazol- 4-yl]-4-methyl-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-keto-5-(4-methoxyphenyl)-3-pyrazolin-4-yl]-4-methyl-b enzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H17N3O3/c1-11-3-5-13(6-4-11)17(22)19-16-15(20- 21-18(16)23)12-7-9-14(24-2)10-8-12/h3-10H,1-2H3,(H,19,22)(H2,20,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MRDYIWPYBURAQB-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 { 27, 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 "323.12699141" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H17N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "323.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C(=O)NC2=C(NNC2=O)C3=CC=C(C=C3)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=CC=C(C=C1)C(=O)NC2=C(NNC2=O)C3=CC=C(C=C3)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 { 795, 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 "323.12699141" } }, 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 } } }