PC-Compounds ::= { { id { id cid 46495021 }, 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 }, element { o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 3, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 17, 6, 7, 6, 7, 12, 13, 9, 17, 27, 19, 18, 23, 14, 15, 17, 15, 16, 14, 16, 24, 25, 26, 19, 20, 28, 21, 29, 22, 30, 23, 31, 32 }, order { double, single, single, double, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 19, rtop 18, rbottom 28, 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 }, conformers { { x { { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 } }, y { { 0, 10, 0 }, { -45, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { 0, 10, 0 }, { 1, 10, 0 }, { 3, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { -3, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 4, 10, 0 }, { 45, 10, -1 }, { 4, 10, 0 }, { -169, 10, -2 }, { -169, 10, -2 }, { -412, 10, -2 }, { -31, 10, -2 }, { 119, 10, -2 }, { 269, 10, -2 }, { 431, 10, -2 }, { 512, 10, -2 }, { 431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 13, 18, 20, 21, 22 }, aid2 { 18, 23, 14, 15, 15, 16, 14, 16, 20, 21, 22, 23 } } } } } }, 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 { 464, 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 7 }, { 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 3 }, { 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 '00000371C073B8000000000000000000000000000000000000003C40 0000000000000001C000001E001C0000000C08C19E043CC0927A5000A903357757009280203502 203AD8213864DA0820F2C0D5D1842108608800C8C9871C88008E00000040040000000000008008 000000000000000000'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 "3,5-dinitro-N-[(E)-2-pyridylmethyleneamino]benzamide" }, { 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 "3,5-dinitro-N-[(E)-2-pyridinylmethylideneamino]benzamide" }, { 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 "3,5-dinitro-N-[(E)-pyridin-2-ylmethylideneam ino]benzamide" }, { 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 "3,5-dinitro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide" }, { 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 "3,5-dinitro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide" }, { 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 "3,5-dinitro-N-[(E)-2-pyridylmethyleneamino]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H9N5O5/c19-13(16-15-8-10-3-1-2-4-14-10)9-5-11( 17(20)21)7-12(6-9)18(22)23/h1-8H,(H,16,19)/b15-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AOXPIPLNHJRYIZ-OVCLIPMQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 18, 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 "315.06036840" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H9N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=NC(=C1)C=NNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=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 "C1=CC=NC(=C1)/C=N/NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=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 { 146, 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 "315.06036840" } }, count { heavy-atom 23, 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 } } }