PC-Compounds ::= { { id { id cid 50904122 }, 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, 32, 33, 33, 35, 35, 35 }, aid2 { 3, 4, 9, 17, 17, 20, 16, 26, 31, 27, 31, 34, 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, 57, 34, 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 { { 65702, 10, -4 }, { 55996, 10, -4 }, { 60702, 10, -4 }, { 70702, 10, -4 }, { 100343, 10, -4 }, { 153106, 10, -4 }, { 153106, 10, -4 }, { 29945, 10, -4 }, { 74362, 10, -4 }, { 109003, 10, -4 }, { 91682, 10, -4 }, { 91682, 10, -4 }, { 83022, 10, -4 }, { 83022, 10, -4 }, { 74362, 10, -4 }, { 100343, 10, -4 }, { 57041, 10, -4 }, { 117663, 10, -4 }, { 47906, 10, -4 }, { 46215, 10, -4 }, { 126323, 10, -4 }, { 41215, 10, -4 }, { 42147, 10, -4 }, { 134984, 10, -4 }, { 126323, 10, -4 }, { 143644, 10, -4 }, { 143644, 10, -4 }, { 134984, 10, -4 }, { 48025, 10, -4 }, { 32202, 10, -4 }, { 158942, 10, -4 }, { 43958, 10, -4 }, { 28135, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 97052, 10, -4 }, { 93803, 10, -4 }, { 97788, 10, -4 }, { 87008, 10, -4 }, { 79037, 10, -4 }, { 79037, 10, -4 }, { 87008, 10, -4 }, { 72241, 10, -4 }, { 68256, 10, -4 }, { 109003, 10, -4 }, { 121649, 10, -4 }, { 113678, 10, -4 }, { 46617, 10, -4 }, { 35049, 10, -4 }, { 134984, 10, -4 }, { 120954, 10, -4 }, { 134984, 10, -4 }, { 54191, 10, -4 }, { 28558, 10, -4 }, { 163551, 10, -4 }, { 163551, 10, -4 }, { 47602, 10, -4 }, { 21969, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { 12306, 10, -4 }, { -264, 10, -3 }, { 20966, 10, -4 }, { 3645, 10, -4 }, { 42306, 10, -4 }, { 30353, 10, -4 }, { 14258, 10, -4 }, { -4126, 10, -3 }, { 17306, 10, -4 }, { 27306, 10, -4 }, { 27306, 10, -4 }, { 17306, 10, -4 }, { 32306, 10, -4 }, { 12306, 10, -4 }, { 27306, 10, -4 }, { 32306, 10, -4 }, { 7306, 10, -4 }, { 32306, 10, -4 }, { 11373, 10, -4 }, { -4719, 10, -4 }, { 27306, 10, -4 }, { 3942, 10, -4 }, { -13854, 10, -4 }, { 32306, 10, -4 }, { 17306, 10, -4 }, { 27306, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { -21944, 10, -4 }, { -14899, 10, -4 }, { 22306, 10, -4 }, { -3108, 10, -3 }, { -24035, 10, -4 }, { -32125, 10, -4 }, { -42306, 10, -4 }, { 24206, 10, -4 }, { 1148, 10, -3 }, { 18382, 10, -4 }, { 37055, 10, -4 }, { 37055, 10, -4 }, { 7556, 10, -4 }, { 7556, 10, -4 }, { 33132, 10, -4 }, { 26229, 10, -4 }, { 21106, 10, -4 }, { 37055, 10, -4 }, { 37055, 10, -4 }, { 17438, 10, -4 }, { 459, 10, -3 }, { 38506, 10, -4 }, { 14206, 10, -4 }, { 6106, 10, -4 }, { -21296, 10, -4 }, { -9883, 10, -4 }, { 18158, 10, -4 }, { 26453, 10, -4 }, { -36096, 10, -4 }, { -24683, 10, -4 }, { -3614, 10, -3 }, { -42954, 10, -4 }, { -48472, 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 { 82, 10, 1 } }, { 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-(4-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-(4-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-(4-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-(4-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-(4-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-(4-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/c1-31-20-5-3-18(4-6-20)23-8-9-24(34- 23)35(29,30)27-12-10-19(11-13-27)25(28)26-15-17-2-7-21-22(14-17)33-16-32-21/h2 -9,14,19H,10-13,15-16H2,1H3,(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 "ZRAKWTBXWSFFAX-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=C(C=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=C(C=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 } } }