PC-Compounds ::= { { id { id cid 29921483 }, 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 }, element { s, o, o, o, o, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 3, 4, 5, 12, 13, 34, 38, 9, 17, 29, 8, 10, 11, 13, 14, 10, 15, 24, 12, 25, 16, 16, 15, 26, 27, 28, 18, 19, 21, 30, 22, 31, 21, 22, 23, 32, 33, 35, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 3403, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 86651, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 7801, 10, -3 }, { 6895, 10, -3 }, { 5135, 10, -3 }, { 4269, 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 }, { 121369, 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 }, { 11829, 10, -3 }, { 12675, 10, -3 }, { 124449, 10, -4 }, { 2, 10, 0 } }, y { { 1222, 10, -3 }, { -1778, 10, -3 }, { 1722, 10, -3 }, { 356, 10, -3 }, { 2088, 10, -3 }, { 12461, 10, -4 }, { 722, 10, -3 }, { -278, 10, -3 }, { 7428, 10, -4 }, { 12566, 10, -4 }, { 1222, 10, -3 }, { 722, 10, -3 }, { -778, 10, -3 }, { -8127, 10, -4 }, { -2988, 10, -4 }, { -278, 10, -3 }, { 7495, 10, -4 }, { -2505, 10, -4 }, { 12528, 10, -4 }, { -2438, 10, -4 }, { -7472, 10, -4 }, { 7562, 10, -4 }, { -7405, 10, -4 }, { 18766, 10, -4 }, { 1842, 10, -3 }, { -14326, 10, -4 }, { -6109, 10, -4 }, { -588, 10, -3 }, { 18661, 10, -4 }, { -5626, 10, -4 }, { 18728, 10, -4 }, { -13672, 10, -4 }, { 10682, 10, -4 }, { -2088, 10, -3 }, { -12786, 10, -4 }, { -10484, 10, -4 }, { -2024, 10, -4 }, { 1412, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 7, 8, 8, 9, 9, 11, 12, 13, 14, 17, 17, 18, 19, 20, 20 }, aid2 { 8, 10, 11, 13, 14, 10, 15, 12, 16, 16, 15, 18, 19, 21, 22, 21, 22 } } } } } }, 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 { 495, 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 5 }, { 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 3 }, { 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 3 }, { 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 '00000371C07A38004000000000000000000000000000000000003060 C0000000000000C15400001E04100800000C0C81D80032C7C2C00282800224424070C200402122 00088818066C88082662C2919384700864D011C8D80790D0B30E980001C4001800003000038800 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-7-(4-methylanilino)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-7-(4-methylanilino)-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-7-(4-methylanilino)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-7-(4-methylanilino)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 "7-[(4-methylphenyl)amino]-4-oxidanyl-naphthalene-2-sulfoni c 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-7-(p-toluidino)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/C17H15NO4S/c1-11-2-4-13(5-3-11)18-14-6-7-16-12(8- 14)9-15(10-17(16)19)23(20,21)22/h2-10,18-19H,1H3,(H,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZGYORVJCTDDDCM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 17, 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 "329.07217913" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H15NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "329.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)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 "CC1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)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 { 95, 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 "329.07217913" } }, count { heavy-atom 23, 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 } } }