PC-Compounds ::= { { id { id cid 21277137 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12 }, aid2 { 10, 21, 13, 14, 22, 14, 6, 11, 19, 14, 20, 8, 9, 11, 10, 15, 12, 16, 13, 17, 13, 18 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 8, lbottom 9, right 11, rtop 17, rbottom 5, 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 }, conformers { { x { { 25369, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 5672, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 6538, 10, -3 } }, y { { -2655, 10, -3 }, { -3655, 10, -3 }, { 3345, 10, -3 }, { 1845, 10, -3 }, { 845, 10, -3 }, { 1845, 10, -3 }, { -655, 10, -3 }, { -1155, 10, -3 }, { -1155, 10, -3 }, { -2155, 10, -3 }, { 345, 10, -3 }, { -2155, 10, -3 }, { -2655, 10, -3 }, { 2345, 10, -3 }, { -845, 10, -3 }, { -845, 10, -3 }, { 655, 10, -3 }, { -2465, 10, -3 }, { 535, 10, -3 }, { 2155, 10, -3 }, { -2345, 10, -3 }, { 3655, 10, -3 } } } } } }, 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 { 354, 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 4 }, { 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 '00000371C07338000000000000000000000000000000000000002000 00000000000000000000001E00180800000C04C180040008006202008802A05658020000002020 020A28804000490800000001000040000040000881820000000000000000000000000000000000 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 "[[(E)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl ]amino]carbamic acid" }, { 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 "[[(E)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl] amino]carbamic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene) methyl]amino]carbamic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl] amino]carbamic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[(E)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-yli dene)methyl]amino]carbamic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[(E)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methy l]amino]carbamic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H8N2O4/c11-6-2-1-5(3-7(6)12)4-9-10-8(13)14/h1-4 ,9-10,12H,(H,13,14)/b5-4+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JFEIHHUBHLBFCU-SNAWJCMRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 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 "196.04840674" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H8N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "196.16" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=O)C(=CC1=CNNC(=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 "C\1=CC(=O)C(=C/C1=C/NNC(=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 { 987, 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 "196.04840674" } }, count { heavy-atom 14, 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 } } }