PC-Compound ::= { id { id cid 4102397 }, 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, 50, 51, 52 }, element { cl, f, o, 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, 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, 6, 6, 6, 7, 8, 8, 8, 9, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 26, 31, 15, 20, 16, 32, 10, 7, 10, 13, 9, 9, 10, 12, 18, 12, 14, 17, 33, 21, 22, 16, 34, 16, 19, 19, 35, 36, 37, 38, 39, 23, 40, 41, 24, 42, 25, 43, 27, 28, 26, 44, 26, 45, 29, 46, 30, 47, 31, 48, 31, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 10, right 12, rtop 11, rbottom 33, parity any, type planar } }, 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, 50, 51, 52 }, conformers { { x { { 81737, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 48255, 10, -4 }, { 65468, 10, -4 }, { 70468, 10, -4 }, { 54641, 10, -4 }, { 63776, 10, -4 }, { 55686, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 69535, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 65856, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63657, 10, -4 }, { 7948, 10, -3 }, { 54641, 10, -4 }, { 67725, 10, -4 }, { 83548, 10, -4 }, { 7767, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 7192, 10, -3 }, { 67145, 10, -4 }, { 59791, 10, -4 }, { 6001, 10, -3 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 57491, 10, -4 }, { 83125, 10, -4 }, { 6408, 10, -3 }, { 89714, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -69283, 10, -4 }, { 69283, 10, -4 }, { 24283, 10, -4 }, { 14283, 10, -4 }, { -37353, 10, -4 }, { -32741, 10, -4 }, { -24081, 10, -4 }, { -20717, 10, -4 }, { -1665, 10, -3 }, { -30662, 10, -4 }, { -5717, 10, -4 }, { -15717, 10, -4 }, { -41877, 10, -4 }, { -717, 10, -4 }, { 14283, 10, -4 }, { 9283, 10, -4 }, { -717, 10, -4 }, { -6868, 10, -4 }, { 9283, 10, -4 }, { 29283, 10, -4 }, { -49967, 10, -4 }, { -42922, 10, -4 }, { 39283, 10, -4 }, { -59102, 10, -4 }, { -52058, 10, -4 }, { -60148, 10, -4 }, { 44283, 10, -4 }, { 44283, 10, -4 }, { 54283, 10, -4 }, { 54283, 10, -4 }, { 59283, 10, -4 }, { 9283, 10, -4 }, { -18817, 10, -4 }, { -3817, 10, -4 }, { -3817, 10, -4 }, { -8157, 10, -4 }, { -804, 10, -4 }, { -5579, 10, -4 }, { 12383, 10, -4 }, { 23457, 10, -4 }, { 3036, 10, -3 }, { -49319, 10, -4 }, { -37906, 10, -4 }, { -64118, 10, -4 }, { -52706, 10, -4 }, { 41183, 10, -4 }, { 41183, 10, -4 }, { 57383, 10, -4 }, { 57383, 10, -4 }, { 14652, 10, -4 }, { 6183, 10, -4 }, { 3914, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 11, 11, 13, 13, 14, 15, 15, 17, 21, 22, 23, 23, 24, 25, 27, 28, 29, 30 }, aid2 { 12, 14, 17, 21, 22, 16, 16, 19, 19, 24, 25, 27, 28, 26, 26, 29, 30, 31, 31 } } } } } }, 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 { 714, 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 5 }, { 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 6 }, { 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 '00000371E07B31000400000000000000000000000001000000003060C0 000000000000015000001F02080000000C0EA1982A32C682000400A80325725000920C00212700 1A880136EED80D2632C5B39B86382AE4CC11CAE98790C0300E2000410000004000400082000000 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy -phenyl]methylene]-5-methyl-pyrazol-3-one" }, { 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 "2-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy phenyl]methylidene]-5-methyl-3-pyrazolone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy phenyl]methylidene]-5-methylpyrazol-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy -phenyl]methylidene]-5-methyl-pyrazol-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(4-chlorophenyl)-4-[4-(4-fluorobenzyl)oxy-3-methoxy-benzyl idene]-5-methyl-2-pyrazolin-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C25H20ClFN2O3/c1-16-22(25(30)29(28-16)21-10-6-19(26 )7-11-21)13-18-5-12-23(24(14-18)31-2)32-15-17-3-8-20(27)9-4-17/h3-14H,15H2,1-2 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "VTLQXFLHFNGCDC-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 { 56, 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 { 450114648, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C25H20ClFN2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 450889303, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=NN(C(=O)C1=CC2=CC(=C(C=C2)OCC3=CC=C(C=C3)F)OC)C4=CC=C(C= C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=NN(C(=O)C1=CC2=CC(=C(C=C2)OCC3=CC=C(C=C3)F)OC)C4=CC=C(C= C4)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 { 511, 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 { 450114648, 10, -6 } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }