PC-Compounds ::= { { id { id cid 7437806 }, 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, 47, 48 }, element { s, s, o, o, o, o, n, n, n, 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, h, h, h }, charge { { aid 7, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 5, 6, 9, 25, 25, 28, 17, 19, 10, 11, 14, 29, 12, 13, 15, 16, 41, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 38, 39, 40, 16, 17, 19, 18, 20, 21, 20, 22, 23, 42, 24, 43, 24, 44, 45, 26, 27, 46, 28, 47, 48 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 4352, 10, -3 }, { 51611, 10, -4 }, { 60841, 10, -4 }, { 60841, 10, -4 }, { 3352, 10, -3 }, { 5352, 10, -3 }, { 262, 10, -2 }, { 4352, 10, -3 }, { 4352, 10, -3 }, { 262, 10, -2 }, { 3486, 10, -3 }, { 3486, 10, -3 }, { 4352, 10, -3 }, { 212, 10, -2 }, { 52181, 10, -4 }, { 52181, 10, -4 }, { 60841, 10, -4 }, { 69501, 10, -4 }, { 60841, 10, -4 }, { 69501, 10, -4 }, { 78441, 10, -4 }, { 78441, 10, -4 }, { 87501, 10, -4 }, { 87501, 10, -4 }, { 4352, 10, -3 }, { 3543, 10, -3 }, { 3852, 10, -3 }, { 4852, 10, -3 }, { 2, 10, 0 }, { 20094, 10, -4 }, { 2408, 10, -3 }, { 38846, 10, -4 }, { 30875, 10, -4 }, { 30875, 10, -4 }, { 38846, 10, -4 }, { 49626, 10, -4 }, { 45641, 10, -4 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 38151, 10, -4 }, { 78369, 10, -4 }, { 78369, 10, -4 }, { 92859, 10, -4 }, { 92859, 10, -4 }, { 29534, 10, -4 }, { 34876, 10, -4 }, { 52165, 10, -4 } }, y { { -11636, 10, -4 }, { -27514, 10, -4 }, { 28364, 10, -4 }, { -11636, 10, -4 }, { -11636, 10, -4 }, { -11636, 10, -4 }, { 28364, 10, -4 }, { 18364, 10, -4 }, { -1636, 10, -4 }, { 18364, 10, -4 }, { 33364, 10, -4 }, { 13364, 10, -4 }, { 28364, 10, -4 }, { 37024, 10, -4 }, { 13364, 10, -4 }, { 3364, 10, -4 }, { 18364, 10, -4 }, { 13364, 10, -4 }, { -1636, 10, -4 }, { 3364, 10, -4 }, { 18711, 10, -4 }, { -1983, 10, -4 }, { 13572, 10, -4 }, { 3156, 10, -4 }, { -21636, 10, -4 }, { -27514, 10, -4 }, { -37024, 10, -4 }, { -37024, 10, -4 }, { 28364, 10, -4 }, { 19441, 10, -4 }, { 12538, 10, -4 }, { 38114, 10, -4 }, { 38114, 10, -4 }, { 8615, 10, -4 }, { 8615, 10, -4 }, { 27287, 10, -4 }, { 3419, 10, -3 }, { 40124, 10, -4 }, { 42394, 10, -4 }, { 33924, 10, -4 }, { 1464, 10, -4 }, { 2491, 10, -3 }, { -8182, 10, -4 }, { 16693, 10, -4 }, { 35, 10, -4 }, { -25598, 10, -4 }, { -4204, 10, -3 }, { -4204, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 18, 18, 20, 21, 22, 23, 25, 26, 27 }, aid2 { 25, 28, 20, 21, 22, 23, 24, 24, 26, 27, 28 } } } } } }, charge 1, 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 { 782, 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 2 }, { 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 '00000371E07B38006000000000000000000000000001200000003C40 8000000000000081C000001E04104000000C0CC5D804B20183C0000A8C02A45240704301902408 104888998800C8086032A09531942100209000A889C71989808E80000000001000000000000000 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 "N-[3-(4-methylpiperazin-4-ium-1-yl)-1,4-dioxo-2-naphthyl]t hiophene-2-sulfonamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-(4-methyl-1-piperazin-4-iumyl)-1,4-dioxo-2-naphthalen yl]-2-thiophenesulfonamide" }, { 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 "N-[3-(4-methylpiperazin-4-ium-1-yl)-1,4-dioxonaphth alen-2-yl]thiophene-2-sulfonamide" }, { 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 "N-[3-(4-methylpiperazin-4-ium-1-yl)-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 "2021.10.14" }, value sval "N-[3-(4-methylpiperazin-4-ium-1-yl)-1,4-bis(oxidanylidene) naphthalen-2-yl]thiophene-2-sulfonamide" }, { 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 "N-[1,4-diketo-3-(4-methylpiperazin-4-ium-1-yl)-2-naphthyl] thiophene-2-sulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H19N3O4S2/c1-21-8-10-22(11-9-21)17-16(20-28(25 ,26)15-7-4-12-27-15)18(23)13-5-2-3-6-14(13)19(17)24/h2-7,12,20H,8-11H2,1H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CFSBCGUERXGBSU-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 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 "418.08952347" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H20N3O4S2+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "418.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[NH+]1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C S4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[NH+]1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C S4" }, { 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 { 125, 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 "418.08952347" } }, count { heavy-atom 28, 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 } } }