PC-Compound ::= { id { id cid 789711 }, 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 { cl, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 22, 9, 15, 5, 7, 11, 9, 10, 8, 15, 31, 8, 12, 9, 13, 14, 25, 26, 27, 28, 29, 30, 17, 32, 18, 33, 16, 20, 21, 19, 34, 19, 35, 36, 22, 37, 23, 38, 24, 24, 39, 40 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 { { 2072, 10, -3 }, { 291, 10, -2 }, { 2938, 10, -3 }, { 51701, 10, -4 }, { 41701, 10, -4 }, { 46701, 10, -4 }, { 54791, 10, -4 }, { 46701, 10, -4 }, { 38611, 10, -4 }, { 35823, 10, -4 }, { 57579, 10, -4 }, { 64302, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 38041, 10, -4 }, { 38041, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 2938, 10, -3 }, { 46701, 10, -4 }, { 2938, 10, -3 }, { 46701, 10, -4 }, { 38041, 10, -4 }, { 62595, 10, -4 }, { 61223, 10, -4 }, { 52563, 10, -4 }, { 62386, 10, -4 }, { 70198, 10, -4 }, { 66218, 10, -4 }, { 5207, 10, -3 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 }, { 24011, 10, -4 }, { 5207, 10, -3 }, { 5207, 10, -3 }, { 38041, 10, -4 } }, y { { -42852, 10, -4 }, { 4936, 10, -4 }, { -7852, 10, -4 }, { 17536, 10, -4 }, { 17536, 10, -4 }, { -7852, 10, -4 }, { 8026, 10, -4 }, { 2148, 10, -4 }, { 8026, 10, -4 }, { 25626, 10, -4 }, { 25626, 10, -4 }, { 4936, 10, -4 }, { 34762, 10, -4 }, { 24581, 10, -4 }, { -12852, 10, -4 }, { -22852, 10, -4 }, { 42852, 10, -4 }, { 32671, 10, -4 }, { 41807, 10, -4 }, { -27852, 10, -4 }, { -27852, 10, -4 }, { -37852, 10, -4 }, { -37852, 10, -4 }, { -42852, 10, -4 }, { 21982, 10, -4 }, { 30642, 10, -4 }, { 29271, 10, -4 }, { -961, 10, -4 }, { 302, 10, -3 }, { 10832, 10, -4 }, { -10952, 10, -4 }, { 3541, 10, -3 }, { 18917, 10, -4 }, { 48516, 10, -4 }, { 32023, 10, -4 }, { 46823, 10, -4 }, { -24752, 10, -4 }, { -24752, 10, -4 }, { -40952, 10, -4 }, { -49052, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 7, 8, 10, 10, 13, 14, 16, 16, 17, 18, 20, 21, 22, 23 }, aid2 { 5, 7, 9, 8, 9, 13, 14, 17, 18, 20, 21, 19, 19, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 542, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3000040000000000000000000000000100000000306000 000000000000014000001E02180000000C0A81982432C082C00000880225525000820400250700 1A88018866C8086032C197B1942108608400C8C9C71888008E0000002000000000000000400000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)benzami de" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-chloro-N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-chloranyl-N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol -4-yl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-chloro-N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)be nzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C18H16ClN3O2/c1-12-16(20-17(23)13-7-6-8-14(19)11-13 )18(24)22(21(12)2)15-9-4-3-5-10-15/h3-11H,1-2H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "IRJOZWQQYBXERR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 341093104, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C18H16ClN3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 34179154, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC(=CC=C3)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 526, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 341093104, 10, -6 } } }, 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 2 } }