PC-Compound ::= { id { id cid 311130 }, 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 }, element { f, o, o, o, n, n, n, n, n, 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 }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 14, 17, 7, 7, 10, 17, 30, 11, 17, 31, 13, 9, 18, 23, 12, 14, 15, 16, 13, 29, 19, 20, 21, 32, 22, 33, 21, 22, 20, 34, 35, 36, 37, 24, 25, 26, 38, 27, 39, 28, 40, 28, 41, 42 }, order { single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 38, 39, 40, 41, 42 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 97942, 10, -4 }, { 83913, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 } }, y { { -225, 10, -2 }, { -125, 10, -2 }, { -525, 10, -2 }, { -375, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -425, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { -425, 10, -2 }, { -375, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { 475, 10, -2 }, { -244, 10, -2 }, { -94, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { -37, 10, -2 }, { -487, 10, -2 }, { -406, 10, -2 }, { 287, 10, -2 }, { 44, 10, -2 }, { 263, 10, -2 }, { 506, 10, -2 }, { 344, 10, -2 }, { 587, 10, -2 }, { 506, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 13, 14, 15, 16, 18, 18, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 12, 14, 15, 16, 13, 19, 20, 21, 22, 21, 22, 20, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 556, 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 6 }, { 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 4 }, { 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 '00000371C07BB1000000000000000000000000000000000000003060C0 000000000000015000001F001C000000080881100831C082D040008B0024425300820000210200 28880000648A882022C0D1D184200868940248C827100000000000800004000000000100000800 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 "1-(2-fluoro-5-nitro-phenyl)-3-(4-phenylazophenyl)urea" }, { 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 "1-(2-fluoro-5-nitrophenyl)-3-(4-phenyldiazenylphenyl)urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(2-fluoro-5-nitrophenyl)-3-(4-phenyldiazenylphenyl)urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(2-fluoranyl-5-nitro-phenyl)-3-(4-phenyldiazenylphenyl)urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(2-fluoro-5-nitro-phenyl)-3-(4-phenylazophenyl)urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H14FN5O3/c20-17-11-10-16(25(27)28)12-18(17)22-19 (26)21-13-6-8-15(9-7-13)24-23-14-4-2-1-3-5-14/h1-12H,(H2,21,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "VVDCHNRWLNMVPS-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 { 42, 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 { 379108068, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H14FN5O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 379344563, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC(=O)NC3=C(C=CC(=C3)[N+](=O)[O -])F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC(=O)NC3=C(C=CC(=C3)[N+](=O)[O -])F" }, { 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 { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 379108068, 10, -6 } } }, count { heavy-atom 28, 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 5 } }