PC-Compounds ::= { { id { id cid 34245865 }, 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, o, n, n, 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, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 19, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28 }, aid2 { 3, 4, 8, 15, 15, 17, 23, 28, 25, 28, 20, 10, 11, 20, 21, 45, 12, 29, 30, 13, 31, 32, 14, 33, 34, 14, 35, 36, 37, 38, 16, 18, 39, 18, 19, 40, 20, 41, 42, 22, 43, 44, 24, 26, 24, 25, 46, 27, 27, 47, 48, 49, 50 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 3808, 10, -3 }, { 51929, 10, -4 }, { 28944, 10, -4 }, { 47215, 10, -4 }, { 123058, 10, -4 }, { 123058, 10, -4 }, { 70295, 10, -4 }, { 34013, 10, -4 }, { 78955, 10, -4 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 42147, 10, -4 }, { 37147, 10, -4 }, { 52974, 10, -4 }, { 43839, 10, -4 }, { 61634, 10, -4 }, { 70295, 10, -4 }, { 87615, 10, -4 }, { 96275, 10, -4 }, { 113596, 10, -4 }, { 104936, 10, -4 }, { 113596, 10, -4 }, { 96275, 10, -4 }, { 104936, 10, -4 }, { 128894, 10, -4 }, { 44197, 10, -4 }, { 4503, 10, -3 }, { 18052, 10, -4 }, { 245, 10, -2 }, { 41839, 10, -4 }, { 35391, 10, -4 }, { 15693, 10, -4 }, { 1486, 10, -3 }, { 27587, 10, -4 }, { 20305, 10, -4 }, { 30981, 10, -4 }, { 4255, 10, -3 }, { 57649, 10, -4 }, { 6562, 10, -3 }, { 916, 10, -2 }, { 8363, 10, -3 }, { 78955, 10, -4 }, { 104936, 10, -4 }, { 90906, 10, -4 }, { 104936, 10, -4 }, { 133503, 10, -4 }, { 133503, 10, -4 } }, y { { 6877, 10, -4 }, { -4338, 10, -4 }, { 2809, 10, -4 }, { 10944, 10, -4 }, { -16236, 10, -4 }, { -3233, 10, -3 }, { -4283, 10, -4 }, { 16012, 10, -4 }, { -19283, 10, -4 }, { 24102, 10, -4 }, { 17058, 10, -4 }, { 33238, 10, -4 }, { 26193, 10, -4 }, { 34283, 10, -4 }, { -2259, 10, -4 }, { -10919, 10, -4 }, { -14283, 10, -4 }, { -1835, 10, -3 }, { -19283, 10, -4 }, { -14283, 10, -4 }, { -14283, 10, -4 }, { -19283, 10, -4 }, { -19283, 10, -4 }, { -14283, 10, -4 }, { -29283, 10, -4 }, { -29283, 10, -4 }, { -34283, 10, -4 }, { -24283, 10, -4 }, { 19642, 10, -4 }, { 27569, 10, -4 }, { 15558, 10, -4 }, { 10873, 10, -4 }, { 34738, 10, -4 }, { 39423, 10, -4 }, { 30653, 10, -4 }, { 22726, 10, -4 }, { 40243, 10, -4 }, { 37001, 10, -4 }, { -11567, 10, -4 }, { -24415, 10, -4 }, { -24033, 10, -4 }, { -24033, 10, -4 }, { -9534, 10, -4 }, { -9534, 10, -4 }, { -25483, 10, -4 }, { -8083, 10, -4 }, { -32383, 10, -4 }, { -40483, 10, -4 }, { -2843, 10, -3 }, { -20136, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 15, 16, 17, 22, 22, 23, 23, 25, 26 }, aid2 { 15, 17, 16, 18, 18, 24, 26, 24, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 647, 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 0000000000004801C000001E04104000000C04C1D807300F82C0040A8C0221521070C309902028 104888990E8C881D2632A4B51BA4302A64D611AEA807B8D8120E20000100000040004000020000 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)-2-[5-(1-piperidylsulfonyl)- 2-thienyl]acetamide" }, { 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)-2-[5-(1-piperidinylsulfonyl )-2-thiophenyl]acetamide" }, { 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)-2-(5-piperidin-1-yls ulfonylthiophen-2-yl)acetamide" }, { 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)-2-(5-piperidin-1-ylsulfonyl thiophen-2-yl)acetamide" }, { 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)-2-(5-piperidin-1-ylsulfonyl thiophen-2-yl)ethanamide" }, { 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 "2-(5-piperidinosulfonyl-2-thienyl)-N-piperonyl-acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22N2O5S2/c22-18(20-12-14-4-6-16-17(10-14)26-1 3-25-16)11-15-5-7-19(27-15)28(23,24)21-8-2-1-3-9-21/h4-7,10H,1-3,8-9,11-13H2,( H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OZJCQVHZYMQVLT-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 { 25, 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 "422.09701415" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22N2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "422.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)CC(=O)NCC3=CC4=C(C=C3)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)CC(=O)NCC3=CC4=C(C=C3)OCO4" }, { 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 "422.09701415" } }, count { heavy-atom 28, 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 } } }