PC-Compound ::= { id { id cid 66895 }, 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 { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 2, 3, 6, 9, 5, 12, 15, 28, 29, 16, 30, 31, 17, 32, 33, 10, 11, 13, 21, 14, 22, 13, 14, 23, 24, 16, 19, 18, 18, 20, 25, 20, 26, 27 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, double, single, single } }, 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 { { 3403, 10, -3 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 108681, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 100021, 10, -4 }, { 89282, 10, -4 }, { 111972, 10, -4 }, { 117341, 10, -4 } }, y { { 15, 10, -1 }, { 634, 10, -3 }, { 2366, 10, -3 }, { -5, 10, -1 }, { 0, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { -2, 10, 0 }, { 212, 10, -2 }, { -31, 10, -2 }, { 131, 10, -2 }, { -112, 10, -2 }, { -19, 10, -2 }, { -181, 10, -2 }, { -262, 10, -2 }, { 169, 10, -2 }, { 262, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { -262, 10, -2 }, { -169, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 12, 12, 15, 15, 16, 17, 17, 19 }, aid2 { 10, 11, 13, 14, 13, 14, 16, 19, 18, 18, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 439, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C073B000400000000000000000000000000000000000306000 000000000000014000001C0418400000080881500030C180400002820024424070C20010200200 08881800748808602280D1D180200060900008C807100000000004800004000020000900000800 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(2,4-diaminophenyl)azobenzenesulfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(2,4-diaminophenyl)azobenzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[[2,4-bis(azanyl)phenyl]diazenyl]benzenesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(2,4-diaminophenyl)azobenzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5 -3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "ABBQGOCHXSPKHJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 291078996, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C12H13N5O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 29132892, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 145, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 291078996, 10, -6 } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 12 } }