PC-Compounds ::= { { id { id cid 56928033 }, 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, 43, 44, 45, 46 }, element { br, s, s, o, o, o, o, n, n, c, c, 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, 2, 2, 3, 3, 3, 3, 4, 5, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 13, 14, 6, 7, 9, 22, 16, 19, 10, 11, 12, 15, 38, 13, 30, 31, 14, 32, 33, 15, 16, 34, 35, 36, 37, 19, 17, 18, 20, 19, 21, 23, 39, 24, 40, 25, 26, 24, 41, 42, 27, 43, 28, 44, 29, 45, 29, 46 }, order { single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2732, 10, -3 }, { 4732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 31951, 10, -4 }, { 72169, 10, -4 }, { 72169, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { -425, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { 375, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 27847, 10, -4 }, { 7153, 10, -4 }, { -125, 10, -2 }, { 22708, 10, -4 }, { 12292, 10, -4 }, { -175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { 36423, 10, -4 }, { 43326, 10, -4 }, { 1775, 10, -3 }, { 1775, 10, -3 }, { 4725, 10, -3 }, { 4725, 10, -3 }, { 28577, 10, -4 }, { 21674, 10, -4 }, { 106, 10, -2 }, { 34046, 10, -4 }, { 954, 10, -4 }, { 25829, 10, -4 }, { 9171, 10, -4 }, { -144, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 18, 20, 21, 22, 22, 23, 25, 26, 27, 28 }, aid2 { 18, 20, 21, 23, 24, 25, 26, 24, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 794, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38006010000000000000000000000000000000003C60 81000000000000814000001E0450400001AC0CC5D804B0018340000A8802A45240704200102400 140888198800E8082032809531842100208000A88BD71989808E80010000001000000002000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromo-N-(1,4-dioxo-3-thiomorpholino-2-naphthyl)benzenesu lfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-yl-2-naphthalenyl)b enzenesulfonamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen -2-yl)benzenesulfonamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)b enzenesulfonamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[1,4-bis(oxidanylidene)-3-thiomorpholin-4-yl-naphthalen- 2-yl]-4-bromanyl-benzenesulfonamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-bromo-N-(1,4-diketo-3-thiomorpholino-2-naphthyl)benzenes ulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H17BrN2O4S2/c21-13-5-7-14(8-6-13)29(26,27)22-1 7-18(23-9-11-28-12-10-23)20(25)16-4-2-1-3-15(16)19(17)24/h1-8,22H,9-12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BGTXPXJPAGNLKY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "491.98131" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H17BrN2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "493.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CSCCN1C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CSCCN1C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 117, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "491.98131" } }, count { heavy-atom 29, 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 } } }