PC-Compounds ::= { { id { id cid 447352 }, 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 }, element { o, o, o, o, o, n, n, 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 }, 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, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20 }, aid2 { 14, 36, 6, 6, 7, 7, 18, 19, 9, 10, 21, 22, 12, 23, 24, 17, 25, 26, 12, 13, 16, 27, 14, 15, 18, 19, 28, 29, 30, 31, 32, 33, 34, 20, 20, 35 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 11, ltop 13, lbottom 16, right 12, rtop 9, rbottom 27, 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 }, conformers { { x { { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 54641, 10, -4 }, { 6001, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 45981, 10, -4 }, { 23291, 10, -4 } }, y { { 44, 10, -2 }, { -256, 10, -2 }, { -106, 10, -2 }, { -256, 10, -2 }, { -106, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { 194, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { 144, 10, -2 }, { 194, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 194, 10, -2 }, { 194, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { -156, 10, -2 }, { 2415, 10, -3 }, { 2415, 10, -3 }, { 9651, 10, -4 }, { 9651, 10, -4 }, { 9651, 10, -4 }, { 9651, 10, -4 }, { 256, 10, -2 }, { 25, 10, -2 }, { 24769, 10, -4 }, { 225, 10, -2 }, { 14031, 10, -4 }, { 14031, 10, -4 }, { 225, 10, -2 }, { 24769, 10, -4 }, { -218, 10, -2 }, { 13, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 18, 19 }, aid2 { 14, 15, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 385, 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 5 }, { 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 4 }, { 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 00000000000000010000001E00040800000C0C81980032C6801042008102244243008200002022 00208800056C8A0A262292D1D380700064C05108D807B0C0A00E00400040040810000080008008 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 "2-[(Z)-1-methylhex-1-enyl]-4,6-dinitro-phenol" }, { 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 "2-[(Z)-hept-2-en-2-yl]-4,6-dinitrophenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(Z)-hept-2-en-2-yl]-4,6-dinitrophenol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(Z)-hept-2-en-2-yl]-4,6-dinitrophenol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(Z)-hept-2-en-2-yl]-4,6-dinitro-phenol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(Z)-1-methylhex-1-enyl]-4,6-dinitro-phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H16N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(1 3(11)16)15(19)20/h6-8,16H,3-5H2,1-2H3/b9-6-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BVJNHSSCQPISNP-TWGQIWQCSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 49, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.10592162" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H16N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC=C(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC/C=C(/C)\C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 112, 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 "280.10592162" } }, count { heavy-atom 20, 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 -1 } } }