PC-Compounds ::= { { id { id cid 51361200 }, 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 { cl, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 23, 23, 23 }, aid2 { 22, 10, 12, 6, 7, 24, 8, 12, 25, 10, 26, 8, 9, 10, 13, 14, 12, 15, 16, 18, 27, 19, 28, 20, 29, 21, 30, 20, 21, 23, 22, 31, 22, 32, 33, 34, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 33987, 10, -4 }, { 44865, 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 }, { 6853, 10, -3 }, { 59019, 10, -4 }, { 25326, 10, -4 }, { 42647, 10, -4 }, { 70609, 10, -4 }, { 75961, 10, -4 }, { 87551, 10, -4 }, { 25326, 10, -4 }, { 42647, 10, -4 }, { 80119, 10, -4 }, { 85472, 10, -4 }, { 33987, 10, -4 }, { 97061, 10, -4 }, { 2, 10, 0 }, { 52876, 10, -4 }, { 25342, 10, -4 }, { 19957, 10, -4 }, { 48016, 10, -4 }, { 66001, 10, -4 }, { 74672, 10, -4 }, { 19957, 10, -4 }, { 48016, 10, -4 }, { 81408, 10, -4 }, { 90079, 10, -4 }, { 95145, 10, -4 }, { 102958, 10, -4 }, { 98977, 10, -4 } }, y { { -31739, 10, -4 }, { 31739, 10, -4 }, { 27521, 10, -4 }, { 14139, 10, -4 }, { 11048, 10, -4 }, { 23649, 10, -4 }, { 8261, 10, -4 }, { 14139, 10, -4 }, { -1739, 10, -4 }, { 23649, 10, -4 }, { 1465, 10, -3 }, { 1774, 10, -3 }, { -6739, 10, -4 }, { -6739, 10, -4 }, { 4868, 10, -4 }, { 21341, 10, -4 }, { 8469, 10, -4 }, { -16739, 10, -4 }, { -16739, 10, -4 }, { 1778, 10, -4 }, { 18251, 10, -4 }, { -21739, 10, -4 }, { 5379, 10, -4 }, { 12223, 10, -4 }, { 4984, 10, -4 }, { 28665, 10, -4 }, { -3639, 10, -4 }, { -3639, 10, -4 }, { 719, 10, -4 }, { 27405, 10, -4 }, { -19839, 10, -4 }, { -19839, 10, -4 }, { -4287, 10, -4 }, { 22399, 10, -4 }, { -518, 10, -4 }, { 3463, 10, -4 }, { 11276, 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, 11, 13, 14, 15, 16, 17, 17, 18, 19 }, aid2 { 6, 7, 10, 8, 10, 13, 14, 15, 16, 18, 19, 20, 21, 20, 21, 22, 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 { 504, 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 3 }, { 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 '00000371C07B30000400000000000000000000000001000000003060 00000000000000014000001E02180000000C0A819820320082E200008802255250008200002405 021AA8018006C80860328197319421086084008889C71888008E44000000000000008800000000 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-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-met hyl-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-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-met hylbenzamide" }, { 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-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl ]-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-chlorophenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-4-met hylbenzamide" }, { 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-chlorophenyl)-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-(4-chlorophenyl)-5-keto-3-pyrazolin-4-yl]-4-methyl-be nzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14ClN3O2/c1-10-2-4-12(5-3-10)16(22)19-15-14(2 0-21-17(15)23)11-6-8-13(18)9-7-11/h2-9H,1H3,(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 "HRTADBKFYTUYSO-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 { 34, 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 "327.0774544" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.8" }, { 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)Cl" }, { 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)Cl" }, { 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 { 702, 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 "327.0774544" } }, count { heavy-atom 23, 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 } } }