PC-Compound ::= { id { id cid 2802443 }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, element { cl, cl, o, o, n, n, c, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 13, 14, 15, 28, 24, 29, 6, 7, 11, 9, 8, 10, 30, 9, 31, 32, 12, 13, 14, 17, 18, 15, 16, 19, 20, 21, 23, 33, 25, 34, 26, 35, 22, 36, 22, 37, 24, 38, 39, 24, 40, 27, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 30, parity any, type tetrahedral } }, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 47981, 10, -4 }, { 2181, 10, -3 }, { 2938, 10, -3 }, { 46701, 10, -4 }, { 51701, 10, -4 }, { 54791, 10, -4 }, { 41701, 10, -4 }, { 38611, 10, -4 }, { 46701, 10, -4 }, { 35823, 10, -4 }, { 60836, 10, -4 }, { 46701, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 38041, 10, -4 }, { 55361, 10, -4 }, { 68926, 10, -4 }, { 61882, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 38041, 10, -4 }, { 24067, 10, -4 }, { 55361, 10, -4 }, { 46701, 10, -4 }, { 78062, 10, -4 }, { 71017, 10, -4 }, { 79107, 10, -4 }, { 2072, 10, -3 }, { 55361, 10, -4 }, { 4556, 10, -3 }, { 32947, 10, -4 }, { 35511, 10, -4 }, { 6073, 10, -3 }, { 68278, 10, -4 }, { 56866, 10, -4 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 32671, 10, -4 }, { 20423, 10, -4 }, { 6073, 10, -3 }, { 83078, 10, -4 }, { 71665, 10, -4 }, { 84771, 10, -4 }, { 1762, 10, -3 }, { 15351, 10, -4 }, { 2382, 10, -3 }, { 52261, 10, -4 }, { 6073, 10, -3 }, { 58461, 10, -4 } }, y { { 4064, 10, -3 }, { 15446, 10, -4 }, { -7852, 10, -4 }, { -37852, 10, -4 }, { 17536, 10, -4 }, { 8026, 10, -4 }, { 17536, 10, -4 }, { 8026, 10, -4 }, { 2148, 10, -4 }, { 25626, 10, -4 }, { 21604, 10, -4 }, { -7852, 10, -4 }, { 34762, 10, -4 }, { 24581, 10, -4 }, { -12852, 10, -4 }, { -12852, 10, -4 }, { 15726, 10, -4 }, { 31549, 10, -4 }, { 42852, 10, -4 }, { 32671, 10, -4 }, { -22852, 10, -4 }, { 41807, 10, -4 }, { -22852, 10, -4 }, { -27852, 10, -4 }, { 19793, 10, -4 }, { 35616, 10, -4 }, { 29738, 10, -4 }, { -12852, 10, -4 }, { -42852, 10, -4 }, { 2511, 10, -3 }, { 10548, 10, -4 }, { 2656, 10, -4 }, { -9752, 10, -4 }, { 956, 10, -3 }, { 35193, 10, -4 }, { 48516, 10, -4 }, { 32023, 10, -4 }, { -25952, 10, -4 }, { 46823, 10, -4 }, { -25952, 10, -4 }, { 16149, 10, -4 }, { 41782, 10, -4 }, { 3226, 10, -3 }, { -7483, 10, -4 }, { -15952, 10, -4 }, { -18222, 10, -4 }, { -48222, 10, -4 }, { -45952, 10, -4 }, { -37483, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 25, 26 }, aid2 { 30, 13, 14, 17, 18, 15, 16, 19, 20, 21, 23, 25, 26, 22, 22, 24, 24, 27, 27 } } } } } }, 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 { 559, 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 4 }, { 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 0 }, { 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 5 }, { 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 '00000371E07B30000600000000000000000000000001000000003060C0 000000000000015000001E02080000000C2EC1982632C682000400A00324624000920C00212700 1888003E6E980C27A2C5B39B84302865C815C8E80790F0EF0E2000000800890000400000100112 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-(2,6-dichlorophenyl)-5-(2,4-dimethoxyphenyl)-2-phenyl-3,4- dihydropyrazole" }, { 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-(2,6-dichlorophenyl)-5-(2,4-dimethoxyphenyl)-2-phenyl-3,4- dihydropyrazole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2,6-dichlorophenyl)-5-(2,4-dimethoxyphenyl)-2-phenyl-3,4- dihydropyrazole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[2,6-bis(chloranyl)phenyl]-5-(2,4-dimethoxyphenyl)-2-pheny l-3,4-dihydropyrazole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-(2,6-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-1-phenyl-2-py razoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C23H20Cl2N2O2/c1-28-16-11-12-17(22(13-16)29-2)20-14 -21(23-18(24)9-6-10-19(23)25)27(26-20)15-7-4-3-5-8-15/h3-13,21H,14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KUHPOZJQGCZCDV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 62, 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 { 426090183, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C23H20Cl2N2O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 4273231, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC(=C(C=C1)C2=NN(C(C2)C3=C(C=CC=C3Cl)Cl)C4=CC=CC=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC(=C(C=C1)C2=NN(C(C2)C3=C(C=CC=C3Cl)Cl)C4=CC=CC=C4)OC" }, { 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 { 341, 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 { 426090183, 10, -6 } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }