PC-Compound ::= { id { id cid 4851739 }, 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 }, element { o, o, o, o, o, n, n, 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 }, charge { { aid 4, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 22, 22, 22 }, aid2 { 8, 10, 20, 21, 6, 6, 9, 21, 33, 34, 9, 13, 12, 16, 17, 12, 15, 21, 23, 15, 24, 18, 19, 20, 25, 18, 26, 19, 27, 28, 29, 22, 30, 31, 32 }, order { single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 94651, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 103312, 10, -4 }, { 92573, 10, -4 } }, y { { 905, 10, -3 }, { -2095, 10, -3 }, { -595, 10, -3 }, { 2405, 10, -3 }, { 2405, 10, -3 }, { 1905, 10, -3 }, { -2095, 10, -3 }, { 405, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { 905, 10, -3 }, { -595, 10, -3 }, { 405, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { -595, 10, -3 }, { 715, 10, -3 }, { -905, 10, -3 }, { -1715, 10, -3 }, { 1525, 10, -3 }, { -905, 10, -3 }, { 715, 10, -3 }, { -1715, 10, -3 }, { -581, 10, -4 }, { -285, 10, -3 }, { -11319, 10, -4 }, { -2405, 10, -3 }, { -2405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 10, 11, 11, 13, 14, 14, 16, 17 }, aid2 { 9, 13, 12, 16, 17, 12, 15, 15, 18, 19, 18, 19 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 44, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C0733800000000000000000000000000000000000000306000 000000000000014000001E00140000000C0C81980032C6805044008902A5525300820800242200 288801076CCA0E263284B59B833920E4C05108E9879CDC80CE2000004000001000400000800000 2000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(4-acetylphenoxy)-3-nitro-benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(4-acetylphenoxy)-3-nitrobenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(4-acetylphenoxy)-3-nitrobenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(4-ethanoylphenoxy)-3-nitro-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(4-acetylphenoxy)-3-nitro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C15H12N2O5/c1-9(18)10-2-5-12(6-3-10)22-14-7-4-11(15 (16)19)8-13(14)17(20)21/h2-8H,1H3,(H2,16,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "GKTJBMAYDSRIGP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 300074621, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C15H12N2O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 30026618, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 300074621, 10, -6 } } }, count { heavy-atom 22, 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 4 } }