PC-Compounds ::= { { id { id cid 6534751 }, 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, 34, 35, 36 }, element { s, o, o, o, o, o, o, 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, h, h, h }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 2, 3, 11, 12, 20, 36, 10, 10, 24, 9, 13, 28, 19, 29, 14, 31, 32, 15, 16, 14, 17, 15, 25, 17, 26, 27, 19, 20, 21, 30, 22, 23, 33, 24, 34, 24, 35 }, order { double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single } }, stereo { planar { left 18, ltop 20, lbottom 21, right 19, rtop 30, rbottom 9, 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, 32, 33, 34, 35, 36 }, conformers { { x { { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 54641, 10, -4 } }, y { { -3405, 10, -3 }, { -3405, 10, -3 }, { -3405, 10, -3 }, { 4095, 10, -3 }, { -905, 10, -3 }, { 595, 10, -3 }, { 4095, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { -4405, 10, -3 }, { -2405, 10, -3 }, { -405, 10, -3 }, { -905, 10, -3 }, { -1905, 10, -3 }, { -1905, 10, -3 }, { -905, 10, -3 }, { 2595, 10, -3 }, { 2095, 10, -3 }, { 3595, 10, -3 }, { 2095, 10, -3 }, { 4095, 10, -3 }, { 2595, 10, -3 }, { 3595, 10, -3 }, { -2215, 10, -3 }, { -2215, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { 785, 10, -3 }, { 2405, 10, -3 }, { -4715, 10, -3 }, { -4715, 10, -3 }, { 1475, 10, -3 }, { 4715, 10, -3 }, { 2285, 10, -3 }, { 4715, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 16 }, aid2 { 15, 16, 14, 17, 15, 17 } } } } } }, 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 { 716, 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 9 }, { 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 4 }, { 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 '00000371C073B8004000000000000000000000000000000000003040 00000000000000010000001E041C4800000C0CC1D00430C1807242028902A4564370C204102022 0238A8980074CA08642280919180600460D08008D9871000000000040000200000200008000040 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[(E)-(2-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)me thyl]hydrazino]-3-nitro-benzenesulfonamide" }, { 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 "4-[[(E)-(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methy l]hydrazo]-3-nitrobenzenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[(E)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylid ene)methyl]hydrazinyl]-3-nitrobenzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[(E)-(2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)met hyl]hydrazinyl]-3-nitrobenzenesulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-nitro-4-[2-[(E)-(2-oxidanyl-4-oxidanylidene-cyclohexa-2, 5-dien-1-ylidene)methyl]hydrazinyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[N '-[(E)-(2-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazino]-3-nitr o-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H12N4O6S/c14-24(22,23)10-3-4-11(12(6-10)17(20) 21)16-15-7-8-1-2-9(18)5-13(8)19/h1-7,15-16,19H,(H2,14,22,23)/b8-7+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PRRDTWZJXFOXKS-BQYQJAHWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 16, 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 "352.04775529" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H12N4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C=C1S(=O)(=O)N)[N+](=O)[O-])NNC=C2C=CC(=O)C=C2O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=C(C=C1S(=O)(=O)N)[N+](=O)[O-])NN/C=C/2\C=CC(=O)C=C2O" }, { 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 { 176, 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 "352.04775529" } }, count { heavy-atom 24, 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 } } }