PC-Compounds ::= { { id { id cid 25042914 }, 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, 51 }, element { 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, c, h, 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, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 4, 5, 8, 16, 26, 29, 17, 19, 12, 13, 14, 23, 42, 10, 11, 15, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 17, 39, 40, 41, 19, 18, 20, 21, 20, 22, 24, 43, 25, 44, 26, 45, 46, 25, 47, 48, 27, 28, 49, 29, 50, 51 }, 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, 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, 51 }, conformers { { x { { 53147, 10, -4 }, { 34782, 10, -4 }, { 70468, 10, -4 }, { 58147, 10, -4 }, { 48147, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 27166, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 88067, 10, -4 }, { 88067, 10, -4 }, { 44487, 10, -4 }, { 97128, 10, -4 }, { 97128, 10, -4 }, { 35827, 10, -4 }, { 26691, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 30457, 10, -4 }, { 48472, 10, -4 }, { 40502, 10, -4 }, { 29721, 10, -4 }, { 33706, 10, -4 }, { 59253, 10, -4 }, { 55268, 10, -4 }, { 40502, 10, -4 }, { 48472, 10, -4 }, { 30266, 10, -4 }, { 21797, 10, -4 }, { 24066, 10, -4 }, { 39118, 10, -4 }, { 87996, 10, -4 }, { 87996, 10, -4 }, { 46608, 10, -4 }, { 50593, 10, -4 }, { 102485, 10, -4 }, { 102485, 10, -4 }, { 25402, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 } }, y { { -1488, 10, -4 }, { -31433, 10, -4 }, { 28512, 10, -4 }, { -10148, 10, -4 }, { 7172, 10, -4 }, { -11488, 10, -4 }, { 18512, 10, -4 }, { -6488, 10, -4 }, { 28512, 10, -4 }, { 33512, 10, -4 }, { 18512, 10, -4 }, { 28512, 10, -4 }, { 13512, 10, -4 }, { 13512, 10, -4 }, { 33512, 10, -4 }, { 3512, 10, -4 }, { 18512, 10, -4 }, { 13512, 10, -4 }, { -1488, 10, -4 }, { 3512, 10, -4 }, { 18859, 10, -4 }, { -1834, 10, -4 }, { -16488, 10, -4 }, { 1372, 10, -3 }, { 3304, 10, -4 }, { -21488, 10, -4 }, { -1742, 10, -3 }, { -24852, 10, -4 }, { -33512, 10, -4 }, { 25412, 10, -4 }, { 38262, 10, -4 }, { 38262, 10, -4 }, { 19589, 10, -4 }, { 12686, 10, -4 }, { 27436, 10, -4 }, { 34338, 10, -4 }, { 8763, 10, -4 }, { 8763, 10, -4 }, { 38882, 10, -4 }, { 36612, 10, -4 }, { 28143, 10, -4 }, { -3388, 10, -4 }, { 25058, 10, -4 }, { -8034, 10, -4 }, { -22314, 10, -4 }, { -15411, 10, -4 }, { 16841, 10, -4 }, { 183, 10, -4 }, { -11356, 10, -4 }, { -24204, 10, -4 }, { -39176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 18, 18, 20, 21, 22, 24, 26, 27, 28 }, aid2 { 26, 29, 20, 21, 22, 24, 25, 25, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 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 "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B38006000000000000000000000000001200000003C40 8000000000000081C000001E04104000000D0CC5D804B2018340000A8C02A4524070C300802408 104888998804C8082032A09531842100608000A889C71989808E80000000001000000000000000 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 "3-(4-methyl-1-piperidyl)-1,4-dioxo-N-(2-thienylmethyl)naph thalene-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 "3-(4-methyl-1-piperidinyl)-1,4-dioxo-N-(thiophen-2-ylmethy l)-2-naphthalenesulfonamide" }, { 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 "3-(4-methylpiperidin-1-yl)-1,4-dioxo-N-(thiophen-2- ylmethyl)naphthalene-2-sulfonamide" }, { 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 "3-(4-methylpiperidin-1-yl)-1,4-dioxo-N-(thiophen-2-ylmethy l)naphthalene-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 "3-(4-methylpiperidin-1-yl)-1,4-bis(oxidanylidene)-N-(thiop hen-2-ylmethyl)naphthalene-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 "1,4-diketo-3-(4-methylpiperidino)-N-(2-thenyl)naphthalene- 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/C21H22N2O4S2/c1-14-8-10-23(11-9-14)18-19(24)16-6- 2-3-7-17(16)20(25)21(18)29(26,27)22-13-15-5-4-12-28-15/h2-7,12,14,22H,8-11,13H 2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XARMCCASQZQBPX-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.10209953" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)NCC4=CC=CS4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)NCC4=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 "2021.05.07" }, value fval { 12, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.10209953" } }, 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 } } }