PC-Compounds ::= { { id { id cid 3014259 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22 }, aid2 { 17, 44, 6, 6, 7, 7, 20, 21, 9, 10, 23, 24, 11, 25, 26, 12, 27, 28, 13, 29, 30, 14, 31, 32, 16, 33, 34, 15, 35, 36, 19, 37, 38, 17, 18, 20, 21, 39, 40, 41, 42, 22, 22, 43 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, 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, 43, 44 }, conformers { { x { { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 132583, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 6001, 10, -3 }, { 135683, 10, -4 }, { 137953, 10, -4 }, { 129483, 10, -4 }, { 31951, 10, -4 }, { 5135, 10, -3 } }, y { { 2095, 10, -3 }, { 595, 10, -3 }, { 2095, 10, -3 }, { -2405, 10, -3 }, { -2405, 10, -3 }, { 1095, 10, -3 }, { -1905, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { 595, 10, -3 }, { -905, 10, -3 }, { -405, 10, -3 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 157, 10, -2 }, { 157, 10, -2 }, { 157, 10, -2 }, { 157, 10, -2 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { 157, 10, -2 }, { 157, 10, -2 }, { 157, 10, -2 }, { 157, 10, -2 }, { 1201, 10, -4 }, { 1201, 10, -4 }, { -715, 10, -3 }, { 5581, 10, -4 }, { 1405, 10, -3 }, { 16319, 10, -4 }, { -715, 10, -3 }, { 2405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 20, 21 }, aid2 { 17, 18, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 353, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07338000000000000000000000000000000000000003000 00000000000000010000001E00040800000C0C81980032C6801042008102244243008200002022 00208800056C8A0A262292D1D380700064C05108D807B0C0E00E00400040040810000080008008 102000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,4-dinitro-6-nonyl-phenol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,4-dinitro-6-nonylphenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,4-dinitro-6-nonylphenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,4-dinitro-6-nonylphenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,4-dinitro-6-nonyl-phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,4-dinitro-6-nonyl-phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-9-12-10-13(16(19)20)1 1-14(15(12)18)17(21)22/h10-11,18H,2-9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HQSOWTFKIVOSPB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 65, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.15287181" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H22N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "310.15287181" } }, 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 -1 } } }