PC-Compounds ::= { { id { id cid 53070923 }, 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, 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, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 28, 28 }, aid2 { 4, 5, 8, 17, 17, 23, 16, 25, 28, 26, 28, 13, 14, 16, 18, 40, 11, 12, 15, 16, 13, 29, 30, 14, 31, 32, 33, 34, 35, 36, 37, 38, 39, 20, 19, 41, 42, 22, 24, 21, 43, 23, 44, 25, 45, 46, 27, 47, 26, 27, 48, 49, 50 }, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 { { 37024, 10, -4 }, { 36092, 10, -4 }, { 60685, 10, -4 }, { 28364, 10, -4 }, { 45685, 10, -4 }, { 113448, 10, -4 }, { 113448, 10, -4 }, { 42024, 10, -4 }, { 69345, 10, -4 }, { 52024, 10, -4 }, { 57024, 10, -4 }, { 42024, 10, -4 }, { 52024, 10, -4 }, { 37024, 10, -4 }, { 52024, 10, -4 }, { 60685, 10, -4 }, { 32024, 10, -4 }, { 78005, 10, -4 }, { 86665, 10, -4 }, { 22079, 10, -4 }, { 2, 10, 0 }, { 95326, 10, -4 }, { 2866, 10, -3 }, { 86665, 10, -4 }, { 103986, 10, -4 }, { 103986, 10, -4 }, { 95326, 10, -4 }, { 119284, 10, -4 }, { 61774, 10, -4 }, { 61774, 10, -4 }, { 43101, 10, -4 }, { 36198, 10, -4 }, { 50948, 10, -4 }, { 5785, 10, -3 }, { 32275, 10, -4 }, { 32275, 10, -4 }, { 58224, 10, -4 }, { 52024, 10, -4 }, { 45824, 10, -4 }, { 69345, 10, -4 }, { 8199, 10, -3 }, { 7402, 10, -3 }, { 1793, 10, -3 }, { 14336, 10, -4 }, { 95326, 10, -4 }, { 29308, 10, -4 }, { 81296, 10, -4 }, { 95326, 10, -4 }, { 123893, 10, -4 }, { 123893, 10, -4 } }, y { { -8247, 10, -4 }, { -26043, 10, -4 }, { 32734, 10, -4 }, { -3247, 10, -4 }, { -13247, 10, -4 }, { 20781, 10, -4 }, { 4687, 10, -4 }, { 413, 10, -4 }, { 17734, 10, -4 }, { 17734, 10, -4 }, { 9074, 10, -4 }, { 17734, 10, -4 }, { 413, 10, -4 }, { 9074, 10, -4 }, { 27734, 10, -4 }, { 22734, 10, -4 }, { -16907, 10, -4 }, { 22734, 10, -4 }, { 17734, 10, -4 }, { -17952, 10, -4 }, { -27734, 10, -4 }, { 22734, 10, -4 }, { -32734, 10, -4 }, { 7734, 10, -4 }, { 17734, 10, -4 }, { 7734, 10, -4 }, { 2734, 10, -4 }, { 12734, 10, -4 }, { 5088, 10, -4 }, { 13059, 10, -4 }, { 2384, 10, -3 }, { 19854, 10, -4 }, { -5692, 10, -4 }, { -1707, 10, -4 }, { 13059, 10, -4 }, { 5088, 10, -4 }, { 27734, 10, -4 }, { 33934, 10, -4 }, { 27734, 10, -4 }, { 11534, 10, -4 }, { 27483, 10, -4 }, { 27483, 10, -4 }, { -13345, 10, -4 }, { -30256, 10, -4 }, { 28934, 10, -4 }, { -389, 10, -2 }, { 4634, 10, -4 }, { -3466, 10, -4 }, { 8587, 10, -4 }, { 16881, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 17, 19, 19, 20, 21, 22, 24, 25, 26 }, aid2 { 17, 23, 20, 22, 24, 21, 23, 25, 27, 26, 27 } } } } } }, 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 { 672, 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 '00000371E07B38006000000000000000000000000001224000003C40 0000000000004801C000001E04104000000E04C5D807B20F82C0040A8C0221521070C309902028 104888990E8C881D2632A4B11BA4302A64C611AEA807B4D0120F20000100000040004000020000 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)-4-methyl-1-(2-thienylsulfon yl)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)-4-methyl-1-thiophen-2-ylsul fonyl-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)-4-methyl-1-thiophen- 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-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1-thiophen-2-ylsul fonylpiperidine-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)-4-methyl-1-thiophen-2-ylsul fonyl-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 "4-methyl-N-piperonyl-1-(2-thienylsulfonyl)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/C19H22N2O5S2/c1-19(6-8-21(9-7-19)28(23,24)17-3-2- 10-27-17)18(22)20-12-14-4-5-15-16(11-14)26-13-25-15/h2-5,10-11H,6-9,12-13H2,1H 3,(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 "DGJLRNZCVAJCDW-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 "CC1(CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=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 "CC1(CCN(CC1)S(=O)(=O)C2=CC=CS2)C(=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 } } }