PC-Compounds ::= { { id { id cid 12163881 }, 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 }, element { o, o, o, o, 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, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20 }, aid2 { 14, 31, 12, 7, 7, 6, 11, 28, 9, 18, 10, 12, 14, 10, 13, 21, 15, 16, 17, 17, 22, 23, 24, 19, 25, 20, 26, 27, 19, 20, 29, 30 }, order { single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 9, rtop 13, rbottom 10, 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, 30, 31 }, conformers { { x { { 45981, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 23291, 10, -4 }, { 63301, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 } }, y { { 269, 10, -2 }, { 119, 10, -2 }, { -181, 10, -2 }, { -331, 10, -2 }, { -31, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { 119, 10, -2 }, { -31, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { -81, 10, -2 }, { 219, 10, -2 }, { -31, 10, -2 }, { -181, 10, -2 }, { -31, 10, -2 }, { -181, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { 1, 10, 0 }, { -143, 10, -2 }, { 27726, 10, -4 }, { 20823, 10, -4 }, { 31, 10, -2 }, { -212, 10, -2 }, { -62, 10, -2 }, { 31, 10, -2 }, { -5, 10, -1 }, { -293, 10, -2 }, { 331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 15, 16, 18, 18 }, aid2 { 15, 16, 19, 20, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 482, 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 2 }, { 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 3 }, { 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 '00000371C07338000000000000000000000000000000000000003040 00000000000000010000001E001C0800000C0CA1900230C080724200A903A47243009204002002 003888011064DA08342680919180700064B80008D9871000000000008000000000000001000000 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 "(4Z)-2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazono]cyclohe xa-2,5-dien-1-one" }, { 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 "(4Z)-2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]- 1-cyclohexa-2,5-dienone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinyl idene]cyclohexa-2,5-dien-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]c yclohexa-2,5-dien-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-2-(hydroxymethyl)-4-[(4-nitrophenyl)hydrazinylidene]c yclohexa-2,5-dien-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4Z)-2-methylol-4-[(4-nitrophenyl)hydrazono]cyclohexa-2,5- dien-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H11N3O4/c17-8-9-7-11(3-6-13(9)18)15-14-10-1-4- 12(5-2-10)16(19)20/h1-7,14,17H,8H2/b15-11-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HVFULPRAOZUYNO-PTNGSMBKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 17, 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 "273.07495584" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H11N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "273.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)CO)[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 "C1=CC(=CC=C1N/N=C\2/C=CC(=O)C(=C2)CO)[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 { 108, 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 "273.07495584" } }, 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 } } }