PC-Compounds ::= { { id { id cid 2963522 }, 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, 40, 41, 42 }, element { s, o, o, o, o, o, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 2, 3, 7, 11, 13, 36, 19, 24, 21, 25, 8, 26, 9, 12, 10, 14, 13, 17, 15, 18, 16, 27, 16, 20, 28, 19, 29, 30, 23, 32, 22, 31, 21, 23, 33, 22, 34, 35, 37, 38, 39, 40, 41, 42 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, 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, 39, 40, 41, 42 }, conformers { { x { { 63301, 10, -4 }, { 68301, 10, -4 }, { 58301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 89561, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 77331, 10, -4 }, { 57932, 10, -4 }, { 8949, 10, -3 }, { 45981, 10, -4 }, { 57932, 10, -4 }, { 6001, 10, -3 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 45981, 10, -4 }, { 103979, 10, -4 }, { 66592, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { -905, 10, -3 }, { -1771, 10, -3 }, { -39, 10, -3 }, { 3595, 10, -3 }, { -905, 10, -3 }, { -2905, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { 2095, 10, -3 }, { -1405, 10, -3 }, { 1095, 10, -3 }, { 2595, 10, -3 }, { 5603, 10, -4 }, { -905, 10, -3 }, { 2095, 10, -3 }, { 26297, 10, -4 }, { -2405, 10, -3 }, { -1405, 10, -3 }, { 10742, 10, -4 }, { -2405, 10, -3 }, { -2905, 10, -3 }, { 21158, 10, -4 }, { -1405, 10, -3 }, { -3905, 10, -3 }, { -715, 10, -3 }, { 785, 10, -3 }, { -596, 10, -4 }, { -285, 10, -3 }, { 2405, 10, -3 }, { -2715, 10, -3 }, { 32496, 10, -4 }, { 7621, 10, -4 }, { -3525, 10, -3 }, { 24279, 10, -4 }, { 3905, 10, -3 }, { -8681, 10, -4 }, { -1715, 10, -3 }, { -19419, 10, -4 }, { -3905, 10, -3 }, { -4525, 10, -3 }, { -3905, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21 }, aid2 { 9, 12, 10, 14, 13, 17, 15, 18, 16, 16, 20, 19, 23, 22, 21, 23, 22 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 534, 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 6 }, { 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 5 }, { 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 '00000371E07A38004000000000000000000000000000000000003060 C0000000000000C15400001E04104800000C0C81D80232C7C0400602800224424070C208102022 0008881806EC880D262286B19B80702264D0110AF807B0C0B00E80C00144001A40000180028800 348000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-hydroxy-1-naphthyl)-3,4-dimethoxy-benzenesulfonamide" }, { 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 "N-(4-hydroxy-1-naphthalenyl)-3,4-dimethoxybenzenesulfonami de" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-hydroxynaphthalen-1-yl)-3,4-dimethoxybenzenesu lfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-hydroxynaphthalen-1-yl)-3,4-dimethoxybenzenesulfonami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,4-dimethoxy-N-(4-oxidanylnaphthalen-1-yl)benzenesulfonam ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(4-hydroxy-1-naphthyl)-3,4-dimethoxy-benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H17NO5S/c1-23-17-10-7-12(11-18(17)24-2)25(21,2 2)19-15-8-9-16(20)14-6-4-3-5-13(14)15/h3-11,19-20H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "AHOWTDFWFOZNPR-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 { 33, 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 "359.08274382" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H17NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=C(C3=CC=CC=C32)O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=C(C3=CC=CC=C32)O)OC" }, { 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 { 932, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.08274382" } }, count { heavy-atom 25, 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 } } }