PC-Compounds ::= { { id { id cid 19890180 }, 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, 37, 38, 39 }, element { s, s, o, o, o, o, o, o, o, n, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 7, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26 }, aid2 { 4, 5, 6, 15, 7, 8, 9, 24, 17, 37, 38, 39, 13, 21, 32, 12, 14, 17, 16, 18, 14, 19, 27, 16, 20, 28, 20, 19, 29, 30, 31, 22, 23, 25, 33, 26, 34, 25, 26, 35, 36 }, order { single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 3403, 10, -3 }, { 121369, 10, -4 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 130049, 10, -4 }, { 126336, 10, -4 }, { 116403, 10, -4 }, { 86651, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 7801, 10, -3 }, { 6895, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6895, 10, -3 }, { 7801, 10, -3 }, { 4269, 10, -3 }, { 95331, 10, -4 }, { 95369, 10, -4 }, { 103972, 10, -4 }, { 11269, 10, -3 }, { 104049, 10, -4 }, { 112651, 10, -4 }, { 68878, 10, -4 }, { 5135, 10, -3 }, { 68878, 10, -4 }, { 83368, 10, -4 }, { 3732, 10, -3 }, { 86628, 10, -4 }, { 90012, 10, -4 }, { 103948, 10, -4 }, { 104073, 10, -4 }, { 118009, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 135406, 10, -4 } }, y { { 1222, 10, -3 }, { 11845, 10, -4 }, { -1778, 10, -3 }, { 1722, 10, -3 }, { 356, 10, -3 }, { 2088, 10, -3 }, { 16811, 10, -4 }, { 3165, 10, -4 }, { 20524, 10, -4 }, { -8022, 10, -4 }, { -278, 10, -3 }, { 722, 10, -3 }, { -2988, 10, -4 }, { -8127, 10, -4 }, { 722, 10, -3 }, { 1222, 10, -3 }, { -778, 10, -3 }, { 12566, 10, -4 }, { 7428, 10, -4 }, { -278, 10, -3 }, { -3055, 10, -4 }, { 6945, 10, -4 }, { -8088, 10, -4 }, { 6878, 10, -4 }, { 11912, 10, -4 }, { -3122, 10, -4 }, { -14326, 10, -4 }, { 1842, 10, -3 }, { 18766, 10, -4 }, { 10549, 10, -4 }, { -588, 10, -3 }, { -14222, 10, -4 }, { 10066, 10, -4 }, { -14288, 10, -4 }, { 18111, 10, -4 }, { -6242, 10, -4 }, { -2088, 10, -3 }, { 1412, 10, -3 }, { 13691, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 11, 12, 12, 13, 13, 15, 15, 17, 18, 21, 21, 22, 23, 24, 24 }, aid2 { 12, 14, 17, 16, 18, 14, 19, 16, 20, 20, 19, 22, 23, 25, 26, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 689, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07A38006000000000000000000000000000000000003060 C0000000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C200402122 00088818066C88082662C2919384700864D011C8D807B0C0B00E980401C4001800003008038800 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-6-(4-sulfoanilino)naphthalene-2-sulfonic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-6-(4-sulfoanilino)-2-naphthalenesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-6-(4-sulfoanilino)naphthalene-2-sulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-6-(4-sulfoanilino)naphthalene-2-sulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-oxidanyl-6-[(4-sulfophenyl)amino]naphthalene-2-sulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-6-(4-sulfoanilino)naphthalene-2-sulfonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)7-10-1-2-12(8 -15(10)16)17-11-3-5-13(6-4-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FJXDLBKKOLWLDP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 1, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.01334410" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H13NO7S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)O)S(=O)(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 158, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "395.01334410" } }, count { heavy-atom 26, 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 -1 } } }