PC-Compounds ::= { { id { id cid 29942573 }, 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 }, 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 }, charge { { aid 4, value -1 }, { aid 7, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 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, 17, 7, 8, 9, 24, 16, 37, 13, 21, 32, 12, 14, 16, 15, 18, 14, 19, 27, 17, 28, 20, 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, double, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 116, 10, -1 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 124679, 10, -4 }, { 120966, 10, -4 }, { 111033, 10, -4 }, { 81282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 9, 10, 0 }, { 98602, 10, -4 }, { 10732, 10, -3 }, { 9868, 10, -3 }, { 107282, 10, -4 }, { 63509, 10, -4 }, { 45981, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 31951, 10, -4 }, { 81258, 10, -4 }, { 84643, 10, -4 }, { 98578, 10, -4 }, { 98703, 10, -4 }, { 112639, 10, -4 }, { 40611, 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 }, { 1222, 10, -3 }, { -778, 10, -3 }, { 722, 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 } }, 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, 16, 17, 18, 21, 21, 22, 23, 24, 24 }, aid2 { 12, 14, 16, 15, 18, 14, 19, 17, 20, 20, 19, 22, 23, 25, 26, 25, 26 } } } } } }, charge -2, 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 { 663, 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 8 }, { 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 2 }, { 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 2 }, { 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 '00000371C07A38006000000000000000000000000000000000003060 C0000000000000C15400001E04100800000C0C81D80030C7C2C00202800224424070C200402122 00088818066C88082662C2919384700864D011C8D807B0C0B00E980401C4001800003008038800 300000000000000000'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-hydroxy-6-(4-sulfonatoanilino)naphthalene-2-sulfonate" }, { 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-hydroxy-6-(4-sulfonatoanilino)-2-naphthalenesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-6-(4-sulfonatoanilino)naphthalene-2-sulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-6-(4-sulfonatoanilino)naphthalene-2-sulfonate" }, { 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-6-[(4-sulfonatophenyl)amino]naphthalene-2-sulfo nate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-hydroxy-6-(4-sulfonatoanilino)naphthalene-2-sulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, 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) /p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FJXDLBKKOLWLDP-UHFFFAOYSA-L" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -1, 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 "392.99769404" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H11NO7S2-2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, 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 "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 163, 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 "392.99769404" } }, 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 } } }