PC-Compounds ::= { { id { id cid 56932089 }, 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, 49, 50 }, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 5, 6, 9, 26, 26, 29, 17, 20, 10, 11, 14, 12, 13, 15, 16, 43, 12, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 17, 19, 38, 39, 20, 18, 21, 22, 40, 41, 42, 21, 23, 24, 44, 25, 45, 25, 46, 47, 27, 28, 48, 29, 49, 50 }, 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, double, single, single, single, single, single, single, single, double, single, single, single, 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, 49, 50 }, conformers { { x { { 45981, 10, -4 }, { 54071, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 40611, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 31994, 10, -4 }, { 37336, 10, -4 }, { 54625, 10, -4 } }, y { { -14806, 10, -4 }, { -30684, 10, -4 }, { 25194, 10, -4 }, { -14806, 10, -4 }, { -14806, 10, -4 }, { -14806, 10, -4 }, { 15194, 10, -4 }, { 25194, 10, -4 }, { -4806, 10, -4 }, { 10194, 10, -4 }, { 25194, 10, -4 }, { 15194, 10, -4 }, { 30194, 10, -4 }, { 10194, 10, -4 }, { 30194, 10, -4 }, { 194, 10, -4 }, { 15194, 10, -4 }, { 10194, 10, -4 }, { 40194, 10, -4 }, { -4806, 10, -4 }, { 194, 10, -4 }, { 15541, 10, -4 }, { -5152, 10, -4 }, { 10402, 10, -4 }, { -14, 10, -4 }, { -24806, 10, -4 }, { -30684, 10, -4 }, { -40194, 10, -4 }, { -40194, 10, -4 }, { 5445, 10, -4 }, { 5445, 10, -4 }, { 24118, 10, -4 }, { 3102, 10, -3 }, { 16271, 10, -4 }, { 9368, 10, -4 }, { 34944, 10, -4 }, { 34944, 10, -4 }, { 31271, 10, -4 }, { 24368, 10, -4 }, { 40194, 10, -4 }, { 46394, 10, -4 }, { 40194, 10, -4 }, { -1706, 10, -4 }, { 2174, 10, -3 }, { -11352, 10, -4 }, { 13523, 10, -4 }, { -3135, 10, -4 }, { -28768, 10, -4 }, { -4521, 10, -3 }, { -4521, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 18, 18, 21, 22, 23, 24, 26, 27, 28 }, aid2 { 26, 29, 21, 22, 23, 24, 25, 25, 27, 28, 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 { 797, 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 8 }, { 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 5 }, { 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 8000000000000081C000001E04104000000C0CC5D804B2018340000A8C02A45240704301902408 104888198800C8086032A09531942100208000A889C71989808E80000000001000000000000000 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-ethylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]thiophen e-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-ethyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]-2-t hiophenesulfonamide" }, { 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-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-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-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]thio phene-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-ethylpiperazin-1-yl)-1,4-bis(oxidanylidene)naphtha len-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-[3-(4-ethylpiperazino)-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 "2021.10.14" }, value sval "InChI=1S/C20H21N3O4S2/c1-2-22-9-11-23(12-10-22)18-17(21-29 (26,27)16-8-5-13-28-16)19(24)14-6-3-4-7-15(14)20(18)25/h3-8,13,21H,2,9-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZONFFDCXOWIQJM-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 { 27, 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 "431.09734851" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H21N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "431.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4" }, { 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 { 123, 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 "431.09734851" } }, 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 } } }