PC-Compounds ::= { { id { id cid 20241711 }, 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 }, element { s, 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, 3, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 3, 4, 5, 10, 11, 31, 34, 9, 17, 27, 8, 9, 11, 10, 12, 14, 13, 15, 16, 23, 15, 24, 16, 25, 26, 28, 18, 19, 20, 29, 21, 30, 22, 32, 22, 33, 35 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 47484, 10, -4 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 476, 10, -2 }, { 3, 10, 0 }, { 3, 10, 0 }, { 476, 10, -2 }, { 2134, 10, -3 }, { 5666, 10, -3 }, { 2134, 10, -3 }, { 5666, 10, -3 }, { 56086, 10, -4 }, { 5597, 10, -3 }, { 64803, 10, -4 }, { 64572, 10, -4 }, { 73405, 10, -4 }, { 7329, 10, -3 }, { 47528, 10, -4 }, { 1597, 10, -3 }, { 62018, 10, -4 }, { 1597, 10, -3 }, { 42079, 10, -4 }, { 62018, 10, -4 }, { 50565, 10, -4 }, { 64875, 10, -4 }, { 24631, 10, -4 }, { 645, 10, -2 }, { 7881, 10, -3 }, { 24631, 10, -4 }, { 78623, 10, -4 } }, y { { 23722, 10, -4 }, { -16278, 10, -4 }, { 33722, 10, -4 }, { 23722, 10, -4 }, { 23722, 10, -4 }, { -16624, 10, -4 }, { -1278, 10, -4 }, { 8722, 10, -4 }, { -6624, 10, -4 }, { 13722, 10, -4 }, { -6278, 10, -4 }, { 14069, 10, -4 }, { 8722, 10, -4 }, { -1486, 10, -4 }, { -1278, 10, -4 }, { 8931, 10, -4 }, { -21723, 10, -4 }, { -31723, 10, -4 }, { -16824, 10, -4 }, { -36822, 10, -4 }, { -21924, 10, -4 }, { -31923, 10, -4 }, { 20269, 10, -4 }, { 11822, 10, -4 }, { -4606, 10, -4 }, { -4378, 10, -4 }, { -19661, 10, -4 }, { 12051, 10, -4 }, { -3476, 10, -3 }, { -10624, 10, -4 }, { -19378, 10, -4 }, { -43022, 10, -4 }, { -18886, 10, -4 }, { 36822, 10, -4 }, { -35085, 10, -4 } }, 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, 10, 11, 12, 13, 14, 17, 17, 18, 19, 20, 21 }, aid2 { 8, 9, 11, 10, 12, 14, 13, 15, 16, 15, 16, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 469, 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 3 }, { 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 3 }, { 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 '00000371C07A38004000000000000000000000000000000000003060 C0000000000000C15400001E04100800000C0C81D80030C7C2C00282800224424070C200402122 00088818066C88082662C2919384700866D019C8D80790C0B00E808001C0001E00000100038000 3C0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-anilino-4-hydroxy-naphthalene-1-sulfonic 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 "5-anilino-4-hydroxy-1-naphthalenesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-anilino-4-hydroxynaphthalene-1-sulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-anilino-4-hydroxynaphthalene-1-sulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-oxidanyl-5-phenylazanyl-naphthalene-1-sulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-anilino-4-hydroxy-naphthalene-1-sulfonic 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/C16H13NO4S/c18-14-9-10-15(22(19,20)21)12-7-4-8-13 (16(12)14)17-11-5-2-1-3-6-11/h1-10,17-18H,(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YSURVJCWZSUQSE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 37, 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 "315.05652907" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H13NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.3" }, { 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=C1)NC2=CC=CC3=C(C=CC(=C32)O)S(=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 "C1=CC=C(C=C1)NC2=CC=CC3=C(C=CC(=C32)O)S(=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 { 95, 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 "315.05652907" } }, count { heavy-atom 22, 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 } } }