PC-Compounds ::= { { id { id cid 56973483 }, 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 }, element { s, s, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 4, 5, 7, 15, 15, 22, 13, 14, 9, 23, 12, 29, 30, 12, 13, 11, 13, 16, 14, 17, 14, 20, 18, 24, 19, 25, 19, 26, 27, 21, 28, 22, 31, 32 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3, 10, 0 }, { 3809, 10, -3 }, { 4732, 10, -3 }, { 2, 10, 0 }, { 4, 10, 0 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 6492, 10, -3 }, { 6492, 10, -3 }, { 73981, 10, -4 }, { 73981, 10, -4 }, { 2191, 10, -3 }, { 25, 10, -1 }, { 35, 10, -1 }, { 24631, 10, -4 }, { 64848, 10, -4 }, { 64848, 10, -4 }, { 79338, 10, -4 }, { 79338, 10, -4 }, { 16013, 10, -4 }, { 3, 10, 0 }, { 24631, 10, -4 }, { 21356, 10, -4 }, { 38644, 10, -4 } }, y { { -7306, 10, -4 }, { -23184, 10, -4 }, { -7306, 10, -4 }, { -7306, 10, -4 }, { -7306, 10, -4 }, { 32694, 10, -4 }, { 2694, 10, -4 }, { 22694, 10, -4 }, { 7694, 10, -4 }, { 7694, 10, -4 }, { 17694, 10, -4 }, { 17694, 10, -4 }, { 2694, 10, -4 }, { 22694, 10, -4 }, { -17306, 10, -4 }, { 2348, 10, -4 }, { 23041, 10, -4 }, { 7486, 10, -4 }, { 17902, 10, -4 }, { -23184, 10, -4 }, { -32694, 10, -4 }, { -32694, 10, -4 }, { 5794, 10, -4 }, { -3852, 10, -4 }, { 2924, 10, -3 }, { 4365, 10, -4 }, { 21023, 10, -4 }, { -21268, 10, -4 }, { 28894, 10, -4 }, { 19594, 10, -4 }, { -3771, 10, -3 }, { -3771, 10, -3 } }, 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 { 15, 22, 11, 16, 17, 20, 18, 19, 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 { 636, 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371C07338006000000000000000000000000001200000003040 0000000000000081C000001E04104000000C0C85D800B0018040000A8C02A45240704301902408 104888198000C8082032A095118021002080002889C71989808E80000000001000000000000000 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-amino-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-amino-1,4-dioxo-2-naphthalenyl)-2-thiophenesulfonamide" }, { 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-amino-1,4-dioxonaphthalen-2-yl)thiophene-2-sul fonamide" }, { 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-amino-1,4-dioxonaphthalen-2-yl)thiophene-2-sulfonamide" }, { 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-azanyl-1,4-bis(oxidanylidene)naphthalen-2-yl]thiophen e-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-(3-amino-1,4-diketo-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/C14H10N2O4S2/c15-11-12(16-22(19,20)10-6-3-7-21-10 )14(18)9-5-2-1-4-8(9)13(11)17/h1-7,16H,15H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NPCKKXBEDMGYHD-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 { 17, 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 "334.00819915" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H10N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)NS(=O)(=O)C3=CC=CS3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(=O)C(=C(C2=O)NS(=O)(=O)C3=CC=CS3)N" }, { 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 { 143, 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 "334.00819915" } }, 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 } } }