PC-Compounds ::= { { id { id cid 55016596 }, 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 }, element { o, o, o, o, 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 }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 5, value 1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 5, 5, 6, 6, 9, 11, 10, 12, 14, 9, 15, 16, 10, 18, 12, 13, 19, 17, 20, 21, 15, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, double, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 6, lbottom 13, right 12, rtop 19, rbottom 7, parity opposite, 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 }, conformers { { x { { 2, 10, 0 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 } }, y { { -15, 10, -1 }, { -3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { -2, 10, 0 }, { 25, 10, -1 }, { 0, 10, 0 }, { -2, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { 15, 10, -1 }, { -19, 10, -2 }, { 131, 10, -2 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { -19, 10, -2 }, { -181, 10, -2 }, { -3, 10, 0 }, { -362, 10, -2 }, { -3, 10, 0 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 14 }, aid2 { 10, 14, 9, 15, 10, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 329, 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 4 }, { 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 0 }, { 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 '00000371C07338000000000000000000000000000000000000003000 00000000000000010000001C00040000000C0881180032C0801040008102244243008200002002 0028880000648A08202280919180200060800008C8071080000E40000040000200008000008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene" }, { 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 "1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-2-nitro-4-[(E)-2-nitrobut-1-enyl]benzene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H12N2O4/c1-3-10(12(14)15)6-9-5-4-8(2)11(7-9)13 (16)17/h4-7H,3H2,1-2H3/b10-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VHWPJJIGWLSMJR-UXBLZVDNSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "236.07970687" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H12N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "236.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(=CC1=CC(=C(C=C1)C)[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 "CC/C(=C\C1=CC(=C(C=C1)C)[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 { 916, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "236.07970687" } }, count { heavy-atom 17, 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 } } }