PC-Compound ::= { id { id cid 9606375 }, 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 { f, f, f, o, o, o, o, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 20, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 19, 19, 19, 18, 25, 20, 40, 9, 9, 10, 11, 30, 13, 24, 13, 15, 14, 16, 19, 14, 27, 16, 28, 29, 21, 22, 24, 20, 23, 21, 31, 23, 32, 33, 34, 26, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 8, right 24, rtop 17, rbottom 34, parity same, 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 }, conformers { { x { { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 49272, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 94651, 10, -4 } }, y { { -5, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { 35, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { -4, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 35, 10, -1 }, { 15, 10, -1 }, { 45, 10, -1 }, { 5, 10, 0 }, { -281, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 }, { 31, 10, -2 }, { 88, 10, -2 }, { 331, 10, -2 }, { 412, 10, -2 }, { 181, 10, -2 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 44631, 10, -4 }, { 531, 10, -2 }, { 55369, 10, -4 }, { 181, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 15, 17, 17, 18, 18, 20, 22 }, aid2 { 13, 15, 14, 16, 14, 16, 21, 22, 20, 23, 21, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 498, 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 9 }, { 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 2 }, { 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 '00000371C07B3980000000000000000000000000000000000000306000 000000000000014000001F001C0800000C0CE1981632C680724600A10234634300920C00202200 38880026FC9A0D66A286B19B827823E4D8910BF80790C0100E2800014000004020500002800000 8040000000000000'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-ethoxy-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazon o]methyl]phenol" }, { 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-ethoxy-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazin ylidene]methyl]phenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-ethoxy-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazin ylidene]methyl]phenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-ethoxy-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazin ylidene]methyl]phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-ethoxy-5-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazon o]methyl]phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C16H14F3N3O4/c1-2-26-15-6-3-10(7-14(15)23)9-20-21-1 2-5-4-11(16(17,18)19)8-13(12)22(24)25/h3-9,21,23H,2H2,1H3/b20-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "OHOYLMKYBIVBGP-AWQFTUOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 48, 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 { 369093641, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H14F3N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 36929527, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC1=C(C=C(C=C1)C=NNC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOC1=C(C=C(C=C1)/C=N/NC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])O" }, { 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 { 997, 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 { 369093641, 10, -6 } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } }