PC-Compounds ::= { { id { id cid 50904124 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { s, s, o, o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 3, 4, 9, 17, 17, 20, 16, 26, 31, 27, 31, 32, 35, 14, 15, 16, 18, 45, 12, 13, 16, 36, 14, 37, 38, 15, 39, 40, 41, 42, 43, 44, 19, 21, 46, 47, 22, 48, 22, 23, 24, 25, 49, 29, 30, 26, 50, 28, 51, 27, 28, 52, 32, 53, 33, 54, 55, 56, 34, 34, 57, 58, 59, 60, 61 }, order { double, double, single, single, single, single, double, single, single, single, 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, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 7158, 10, -3 }, { 61874, 10, -4 }, { 6658, 10, -3 }, { 7658, 10, -3 }, { 106221, 10, -4 }, { 158984, 10, -4 }, { 158984, 10, -4 }, { 24067, 10, -4 }, { 8024, 10, -3 }, { 114881, 10, -4 }, { 9756, 10, -3 }, { 9756, 10, -3 }, { 889, 10, -2 }, { 889, 10, -2 }, { 8024, 10, -3 }, { 106221, 10, -4 }, { 62919, 10, -4 }, { 123541, 10, -4 }, { 53784, 10, -4 }, { 52092, 10, -4 }, { 132201, 10, -4 }, { 47092, 10, -4 }, { 48025, 10, -4 }, { 140862, 10, -4 }, { 132201, 10, -4 }, { 149522, 10, -4 }, { 149522, 10, -4 }, { 140862, 10, -4 }, { 3808, 10, -3 }, { 53903, 10, -4 }, { 16482, 10, -3 }, { 34013, 10, -4 }, { 49836, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 9756, 10, -3 }, { 99681, 10, -4 }, { 103666, 10, -4 }, { 92885, 10, -4 }, { 84915, 10, -4 }, { 84915, 10, -4 }, { 92885, 10, -4 }, { 78119, 10, -4 }, { 74134, 10, -4 }, { 114881, 10, -4 }, { 127526, 10, -4 }, { 119556, 10, -4 }, { 52495, 10, -4 }, { 40926, 10, -4 }, { 140862, 10, -4 }, { 126832, 10, -4 }, { 140862, 10, -4 }, { 34436, 10, -4 }, { 60069, 10, -4 }, { 169429, 10, -4 }, { 169429, 10, -4 }, { 5348, 10, -3 }, { 37369, 10, -4 }, { 14336, 10, -4 }, { 17478, 10, -4 }, { 25664, 10, -4 } }, y { { 8261, 10, -4 }, { -6685, 10, -4 }, { 16921, 10, -4 }, { -4, 10, -2 }, { 38261, 10, -4 }, { 26308, 10, -4 }, { 10213, 10, -4 }, { -29125, 10, -4 }, { 13261, 10, -4 }, { 23261, 10, -4 }, { 23261, 10, -4 }, { 13261, 10, -4 }, { 28261, 10, -4 }, { 8261, 10, -4 }, { 23261, 10, -4 }, { 28261, 10, -4 }, { 3261, 10, -4 }, { 28261, 10, -4 }, { 7328, 10, -4 }, { -8764, 10, -4 }, { 23261, 10, -4 }, { -103, 10, -4 }, { -17899, 10, -4 }, { 28261, 10, -4 }, { 13261, 10, -4 }, { 23261, 10, -4 }, { 13261, 10, -4 }, { 8261, 10, -4 }, { -18944, 10, -4 }, { -25989, 10, -4 }, { 18261, 10, -4 }, { -2808, 10, -3 }, { -35125, 10, -4 }, { -3617, 10, -3 }, { -38261, 10, -4 }, { 29461, 10, -4 }, { 7435, 10, -4 }, { 14337, 10, -4 }, { 3301, 10, -3 }, { 3301, 10, -3 }, { 3511, 10, -4 }, { 3511, 10, -4 }, { 29087, 10, -4 }, { 22184, 10, -4 }, { 17061, 10, -4 }, { 3301, 10, -3 }, { 3301, 10, -3 }, { 13392, 10, -4 }, { 545, 10, -4 }, { 34461, 10, -4 }, { 10161, 10, -4 }, { 2061, 10, -4 }, { -13928, 10, -4 }, { -25341, 10, -4 }, { 14113, 10, -4 }, { 22408, 10, -4 }, { -40141, 10, -4 }, { -41834, 10, -4 }, { -35739, 10, -4 }, { -43925, 10, -4 }, { -40782, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 17, 19, 20, 21, 21, 23, 23, 24, 25, 26, 27, 29, 30, 32, 33 }, aid2 { 17, 20, 19, 22, 22, 24, 25, 29, 30, 26, 28, 27, 28, 32, 33, 34, 34 } } } } } }, 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 { 828, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 7 }, { 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 '00000371E07B38006000000000000000000000000001224000003C60 8000000000004801D000001E04104000000D04C1D807320F82C0040A8C0221521070C309902028 104888990E8C881D2632A4B11BA4302A64D611AEA807B4D0B20E20000100000040004000020000 008000000000000000'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-(1,3-benzodioxol-5-ylmethyl)-1-[[5-(3-methoxyphenyl)-2-t hienyl]sulfonyl]piperidine-4-carboxamide" }, { 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-(1,3-benzodioxol-5-ylmethyl)-1-[[5-(3-methoxyphenyl)-2-t hiophenyl]sulfonyl]-4-piperidinecarboxamide" }, { 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-(1,3-benzodioxol-5-ylmethyl)-1-[5-(3-methoxypheny l)thiophen-2-yl]sulfonylpiperidine-4-carboxamide" }, { 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-(1,3-benzodioxol-5-ylmethyl)-1-[5-(3-methoxyphenyl)thiop hen-2-yl]sulfonylpiperidine-4-carboxamide" }, { 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-(1,3-benzodioxol-5-ylmethyl)-1-[5-(3-methoxyphenyl)thiop hen-2-yl]sulfonyl-piperidine-4-carboxamide" }, { 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-[[5-(3-methoxyphenyl)-2-thienyl]sulfonyl]-N-piperonyl-is onipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H26N2O6S2/c1-31-20-4-2-3-19(14-20)23-7-8-24(34 -23)35(29,30)27-11-9-18(10-12-27)25(28)26-15-17-5-6-21-22(13-17)33-16-32-21/h2 -8,13-14,18H,9-12,15-16H2,1H3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SSSXMWQQQVASED-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 { 38, 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 "514.12322890" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "514.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NCC4=CC5 =C(C=C4)OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C2=CC=C(S2)S(=O)(=O)N3CCC(CC3)C(=O)NCC4=CC5 =C(C=C4)OCO5" }, { 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 { 131, 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 "514.12322890" } }, count { heavy-atom 35, 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 } } }