PC-Compounds ::= { { id { id cid 46494969 }, 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 }, element { o, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20 }, aid2 { 17, 18, 14, 18, 7, 7, 8, 14, 25, 11, 16, 10, 12, 14, 11, 21, 13, 15, 22, 15, 23, 24, 18, 19, 20, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, double, double, single, double, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop -1, lbottom 6, right 16, rtop 18, rbottom 19, 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 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 } }, y { { 3, 10, 0 }, { -0, 10, 0 }, { 3, 10, 0 }, { -45, 10, -1 }, { -3, 10, 0 }, { -0, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { -3, 10, 0 }, { 15, 10, -1 }, { 4, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 45, 10, -1 }, { -169, 10, -2 }, { -169, 10, -2 }, { -412, 10, -2 }, { -331, 10, -2 }, { -31, 10, -2 }, { 45826, 10, -4 }, { 38923, 10, -4 }, { 4631, 10, -4 }, { 69, 10, -2 }, { 15369, 10, -4 }, { 39631, 10, -4 }, { 481, 10, -2 }, { 50369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 13 }, aid2 { 10, 12, 11, 13, 15, 15 } } } } } }, charge 0, 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 { 416, 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 5 }, { 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 00000000000000010000001E001C0000000C08A1980232C880724400A90325F25B049200002402 003A88011064CA08203280959182210060880008C9871C88008E00000040000000000000008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (2E)-2-[(3-nitrobenzoyl)hydrazono]propanoate" }, { 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 "(2E)-2-[[(3-nitrophenyl)-oxomethyl]hydrazinylidene]propano ic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (2E)-2-[(3-nitrobenzoyl)hydrazinylidene]propanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (2E)-2-[(3-nitrobenzoyl)hydrazinylidene]propanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (2E)-2-[(3-nitrophenyl)carbonylhydrazinylidene]propanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2E)-2-[(3-nitrobenzoyl)hydrazono]propionic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H13N3O5/c1-3-20-12(17)8(2)13-14-11(16)9-5-4-6- 10(7-9)15(18)19/h4-7H,3H2,1-2H3,(H,14,16)/b13-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CGQPRTRGUHORDL-MDWZMJQESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 22, 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 "279.08552052" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H13N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "279.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C(=NNC(=O)C1=CC(=CC=C1)[N+](=O)[O-])C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)/C(=N/NC(=O)C1=CC(=CC=C1)[N+](=O)[O-])/C" }, { 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 { 114, 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 "279.08552052" } }, 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 } } }