PC-Compounds ::= { { id { id cid 24836938 }, 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 }, element { o, o, o, o, o, n, n, n, 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 }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 4, value -1 }, { aid 7, value 1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 12, 7, 7, 8, 8, 10, 11, 25, 14, 15, 12, 13, 17, 18, 20, 21, 19, 22, 23, 14, 15, 24, 16, 16, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, 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, 35 }, conformers { { x { { 5369, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 24335, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 32996, 10, -4 }, { 15675, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 41656, 10, -4 }, { 7015, 10, -4 }, { 36981, 10, -4 }, { 2901, 10, -3 }, { 1966, 10, -3 }, { 1169, 10, -3 }, { 2269, 10, -3 }, { 24335, 10, -4 }, { 3672, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 38556, 10, -4 }, { 47025, 10, -4 }, { 44756, 10, -4 }, { 3915, 10, -4 }, { 1645, 10, -4 }, { 10115, 10, -4 } }, y { { 3, 10, 0 }, { 45, 10, -1 }, { 45, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 712, 10, -2 }, { 4, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 762, 10, -2 }, { 762, 10, -2 }, { 25, 10, -1 }, { 1, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 712, 10, -2 }, { 712, 10, -2 }, { 8095, 10, -3 }, { 8095, 10, -3 }, { 8095, 10, -3 }, { 8095, 10, -3 }, { 38, 10, -2 }, { 65, 10, -1 }, { 281, 10, -2 }, { 15369, 10, -4 }, { 69, 10, -2 }, { 4631, 10, -4 }, { 65831, 10, -4 }, { 681, 10, -2 }, { 76569, 10, -4 }, { 76569, 10, -4 }, { 681, 10, -2 }, { 65831, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 12, 13, 14, 15 }, aid2 { 12, 13, 14, 15, 16, 16 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 257, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07338000000000000000000000000000000000000003000 00000000000000010000001E00140000000C0CC1980432C682D040008102244243008200002022 002088800D6C8A0A262280D1D380300064D05188C807B0C0200E00400040040810000080008008 102000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-ethylethanamine;2-methyl-4,6-dinitro-phenolate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-ethylethanamine;2-methyl-4,6-dinitrophenolate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-ethylethanamine;2-methyl-4,6-dinitrophenolate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-ethylethanamine;2-methyl-4,6-dinitrophenolate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-ethylethanamine;2-methyl-4,6-dinitro-phenolate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "diethylamine;2-methyl-4,6-dinitro-phenolate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C7H6N2O5.C4H11N/c1-4-2-5(8(11)12)3-6(7(4)10)9(13) 14;1-3-5-4-2/h2-3,10H,1H3;5H,3-4H2,1-2H3/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UNYMIPLMXMOJHH-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "270.10899562" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H16N3O5-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "270.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNCC.CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCNCC.CC1=CC(=CC(=C1[O-])[N+](=O)[O-])[N+](=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "270.10899562" } }, count { heavy-atom 19, 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 2, tautomers -1 } } }