PC-Compounds ::= { { id { id cid 56973481 }, 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 }, element { s, s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23 }, aid2 { 5, 6, 8, 17, 17, 22, 13, 23, 12, 14, 9, 24, 12, 13, 11, 12, 15, 14, 16, 14, 18, 25, 19, 26, 20, 19, 27, 28, 21, 29, 22, 30, 31, 32, 33, 34 }, order { double, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { 44487, 10, -4 }, { 34782, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 39487, 10, -4 }, { 49487, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 88067, 10, -4 }, { 88067, 10, -4 }, { 35827, 10, -4 }, { 97128, 10, -4 }, { 97128, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 87996, 10, -4 }, { 87996, 10, -4 }, { 102485, 10, -4 }, { 102485, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 59347, 10, -4 }, { 53147, 10, -4 }, { 46947, 10, -4 } }, y { { -5, 10, -1 }, { 9945, 10, -4 }, { 1, 10, 0 }, { -2, 10, 0 }, { -1366, 10, -3 }, { 366, 10, -3 }, { 2, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 1, 10, 0 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { 0, 10, 0 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -4067, 10, -4 }, { 3364, 10, -4 }, { 12024, 10, -4 }, { 2, 10, 0 }, { -162, 10, -2 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { -10132, 10, -4 }, { 2716, 10, -4 }, { 17688, 10, -4 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 11, 15, 16, 17, 18, 20, 21 }, aid2 { 17, 22, 11, 15, 16, 18, 19, 20, 19, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 649, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C07238006000000000000000000000000001200000003040 0000000000000081C000001E04104000000C0C85D802B2018040040A8C02A45240724309902428 10488819C000C8082032A0951580210024C0012889C799CDA08E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-methoxy-1,4-dioxo-2-naphthyl)thiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-methoxy-1,4-dioxo-2-naphthalenyl)-2-thiophenesulfonam ide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-methoxy-1,4-dioxonaphthalen-2-yl)thiophene-2-s ulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3-methoxy-1,4-dioxonaphthalen-2-yl)thiophene-2-sulfonam ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[3-methoxy-1,4-bis(oxidanylidene)naphthalen-2-yl]thiophe ne-2-sulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(1,4-diketo-3-methoxy-2-naphthyl)thiophene-2-sulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H11NO5S2/c1-21-15-12(16-23(19,20)11-7-4-8-22-1 1)13(17)9-5-2-3-6-10(9)14(15)18/h2-8,16H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XCNRCLNXZWFZKT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 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 "349.00786480" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H11NO5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C(=O)C2=CC=CC=C2C1=O)NS(=O)(=O)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C(=O)C2=CC=CC=C2C1=O)NS(=O)(=O)C3=CC=CS3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 126, 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 "349.00786480" } }, 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 } } }