PC-Compounds ::= { { id { id cid 16189534 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26 }, aid2 { 4, 5, 7, 18, 18, 23, 15, 11, 13, 15, 14, 38, 19, 25, 10, 11, 14, 27, 12, 28, 29, 30, 31, 13, 32, 33, 34, 35, 36, 37, 16, 17, 39, 40, 19, 41, 42, 20, 21, 22, 43, 24, 44, 23, 45, 46, 26, 47, 26, 48, 49 }, order { double, double, single, single, single, single, double, 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, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 14, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { 44487, 10, -4 }, { 34782, 10, -4 }, { 61808, 10, -4 }, { 49487, 10, -4 }, { 39487, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 96448, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 35827, 10, -4 }, { 87788, 10, -4 }, { 26691, 10, -4 }, { 87788, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 96448, 10, -4 }, { 105109, 10, -4 }, { 105109, 10, -4 }, { 61808, 10, -4 }, { 74453, 10, -4 }, { 66482, 10, -4 }, { 55702, 10, -4 }, { 59687, 10, -4 }, { 85234, 10, -4 }, { 81249, 10, -4 }, { 81249, 10, -4 }, { 85234, 10, -4 }, { 47042, 10, -4 }, { 51027, 10, -4 }, { 58517, 10, -4 }, { 85234, 10, -4 }, { 81249, 10, -4 }, { 73022, 10, -4 }, { 77008, 10, -4 }, { 25402, 10, -4 }, { 82419, 10, -4 }, { 13834, 10, -4 }, { 22478, 10, -4 }, { 96448, 10, -4 }, { 110478, 10, -4 }, { 110478, 10, -4 } }, y { { 31488, 10, -4 }, { 46433, 10, -4 }, { -18512, 10, -4 }, { 40148, 10, -4 }, { 22828, 10, -4 }, { -3512, 10, -4 }, { 26488, 10, -4 }, { -28512, 10, -4 }, { 11488, 10, -4 }, { 16488, 10, -4 }, { 1488, 10, -4 }, { 11488, 10, -4 }, { 1488, 10, -4 }, { 16488, 10, -4 }, { -13512, 10, -4 }, { -18512, 10, -4 }, { -28512, 10, -4 }, { 36488, 10, -4 }, { -33512, 10, -4 }, { 3242, 10, -3 }, { -43512, 10, -4 }, { 39852, 10, -4 }, { 48512, 10, -4 }, { -48512, 10, -4 }, { -33512, 10, -4 }, { -43512, 10, -4 }, { 17688, 10, -4 }, { 21237, 10, -4 }, { 21237, 10, -4 }, { 2564, 10, -4 }, { -4338, 10, -4 }, { 10411, 10, -4 }, { 17314, 10, -4 }, { -4338, 10, -4 }, { 2564, 10, -4 }, { 17564, 10, -4 }, { 10662, 10, -4 }, { 29588, 10, -4 }, { -19589, 10, -4 }, { -12686, 10, -4 }, { -27436, 10, -4 }, { -34338, 10, -4 }, { 26356, 10, -4 }, { -46612, 10, -4 }, { 39204, 10, -4 }, { 54176, 10, -4 }, { -54712, 10, -4 }, { -30412, 10, -4 }, { -46612, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 9, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 18, 23, 19, 25, 14, 20, 21, 22, 24, 23, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 565, 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 6 }, { 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 '00000371E07B30006000000000000000000000000001200000002C58 0000000000000001E000001E04104000000D08C5D604BC819348100AAC0135775470C381B0310A 3048D8B93864980820F2E0D191842008609600E8C8071C88808C00000000000000000000000000 000000000000000000'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-(2-pyridyl)propanoyl]-3-piperidyl]methyl]thiophen e-2-sulfonamide" }, { 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-[1-oxo-3-(2-pyridinyl)propyl]-3-piperidinyl]methyl]- 2-thiophenesulfonamide" }, { 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-pyridin-2-ylpropanoyl)piperidin-3-yl]methy l]thiophene-2-sulfonamide" }, { 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-pyridin-2-ylpropanoyl)piperidin-3-yl]methyl]thiop hene-2-sulfonamide" }, { 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-pyridin-2-ylpropanoyl)piperidin-3-yl]methyl]thiop hene-2-sulfonamide" }, { 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-[[1-[3-(2-pyridyl)propanoyl]-3-piperidyl]methyl]thiophen e-2-sulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H23N3O3S2/c22-17(9-8-16-6-1-2-10-19-16)21-11-3 -5-15(14-21)13-20-26(23,24)18-7-4-12-25-18/h1-2,4,6-7,10,12,15,20H,3,5,8-9,11, 13-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FGVZGCFNCSBUGP-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.11808395" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H23N3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)CCC2=CC=CC=N2)CNS(=O)(=O)C3=CC=CS3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(CN(C1)C(=O)CCC2=CC=CC=N2)CNS(=O)(=O)C3=CC=CS3" }, { 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 { 116, 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 "393.11808395" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }