PC-Compounds ::= { { id { id cid 52795761 }, 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 }, element { s, s, 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, 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, 3, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 30, 30 }, aid2 { 4, 5, 8, 21, 21, 29, 16, 24, 30, 27, 30, 13, 14, 16, 17, 42, 11, 12, 16, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 17, 18, 19, 20, 40, 41, 22, 23, 43, 44, 45, 46, 47, 48, 25, 24, 49, 26, 50, 27, 28, 51, 27, 52, 29, 53, 54, 55, 56 }, 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, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 44487, 10, -4 }, { 34782, 10, -4 }, { 79128, 10, -4 }, { 39487, 10, -4 }, { 49487, 10, -4 }, { 140552, 10, -4 }, { 140552, 10, -4 }, { 53147, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 105109, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 113769, 10, -4 }, { 100109, 10, -4 }, { 110109, 10, -4 }, { 35827, 10, -4 }, { 122429, 10, -4 }, { 113769, 10, -4 }, { 13109, 10, -3 }, { 26691, 10, -4 }, { 122429, 10, -4 }, { 13109, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 146388, 10, -4 }, { 70468, 10, -4 }, { 72588, 10, -4 }, { 76574, 10, -4 }, { 65793, 10, -4 }, { 57822, 10, -4 }, { 57822, 10, -4 }, { 65793, 10, -4 }, { 51027, 10, -4 }, { 47042, 10, -4 }, { 100434, 10, -4 }, { 92463, 10, -4 }, { 87788, 10, -4 }, { 94739, 10, -4 }, { 97009, 10, -4 }, { 105478, 10, -4 }, { 115478, 10, -4 }, { 113209, 10, -4 }, { 104739, 10, -4 }, { 122429, 10, -4 }, { 1084, 10, -2 }, { 25402, 10, -4 }, { 122429, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 150997, 10, -4 }, { 150997, 10, -4 } }, y { { -6488, 10, -4 }, { -21433, 10, -4 }, { 23512, 10, -4 }, { 2172, 10, -4 }, { -15148, 10, -4 }, { 6559, 10, -4 }, { -9535, 10, -4 }, { -1488, 10, -4 }, { 8512, 10, -4 }, { 8512, 10, -4 }, { -1488, 10, -4 }, { 13512, 10, -4 }, { -6488, 10, -4 }, { 8512, 10, -4 }, { 8512, 10, -4 }, { 13512, 10, -4 }, { 13512, 10, -4 }, { 3512, 10, -4 }, { -148, 10, -4 }, { 17172, 10, -4 }, { -11488, 10, -4 }, { 8512, 10, -4 }, { -6488, 10, -4 }, { 3512, 10, -4 }, { -742, 10, -3 }, { -11488, 10, -4 }, { -6488, 10, -4 }, { -14852, 10, -4 }, { -23512, 10, -4 }, { -1488, 10, -4 }, { 14712, 10, -4 }, { -7314, 10, -4 }, { -411, 10, -4 }, { 18262, 10, -4 }, { 18262, 10, -4 }, { -11237, 10, -4 }, { -11237, 10, -4 }, { 14338, 10, -4 }, { 7436, 10, -4 }, { 18262, 10, -4 }, { 18262, 10, -4 }, { 2312, 10, -4 }, { 2952, 10, -4 }, { -5517, 10, -4 }, { -3248, 10, -4 }, { 14072, 10, -4 }, { 22542, 10, -4 }, { 20272, 10, -4 }, { 14712, 10, -4 }, { -9588, 10, -4 }, { -1356, 10, -4 }, { -17688, 10, -4 }, { -14204, 10, -4 }, { -29176, 10, -4 }, { -5635, 10, -4 }, { 2659, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 18, 18, 21, 22, 23, 24, 25, 26, 28 }, aid2 { 21, 29, 22, 23, 25, 24, 26, 27, 28, 27, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 715, 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 6 }, { 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 '00000371E07B38006000000000000000000000000001224000003C40 0000000000004801C000001E04104000000F04C5D807B20F82C0040A8C02215210704309902028 104888990E88881D2632A4B11BA4302224D611AEA80794D0F20FA0000100000040004000020000 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-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-1-(2-thienyls ulfonyl)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-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-thiophen-2-y lsulfonyl-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-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-thiop hen-2-ylsulfonylpiperidine-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-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-thiophen-2-y lsulfonylpiperidine-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-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-1-thiophen-2- ylsulfonyl-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 "N-[2-(1,3-benzodioxol-5-yl)-2-methyl-propyl]-1-(2-thienyls ulfonyl)isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H26N2O5S2/c1-21(2,16-5-6-17-18(12-16)28-14-27- 17)13-22-20(24)15-7-9-23(10-8-15)30(25,26)19-4-3-11-29-19/h3-6,11-12,15H,7-10, 13-14H2,1-2H3,(H,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DLPCEQVFDMTWSP-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 { 35, 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 "450.12831428" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H26N2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "450.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(CNC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C3=CC4=C(C=C3)OC O4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(CNC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=CS2)C3=CC4=C(C=C3)OC O4" }, { 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 { 122, 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 "450.12831428" } }, count { heavy-atom 30, 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 } } }