PC-Compounds ::= { { id { id cid 18577943 }, 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 }, element { cl, s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27 }, aid2 { 28, 6, 7, 10, 19, 8, 9, 11, 20, 19, 25, 12, 18, 12, 17, 15, 16, 13, 14, 15, 29, 30, 16, 31, 32, 33, 34, 35, 36, 18, 37, 38, 39, 40, 21, 22, 23, 24, 41, 26, 42, 27, 43, 25, 44, 45, 28, 46, 28, 47 }, order { single, double, double, single, single, double, 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, double, double, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 92788, 10, -4 }, { 6, 10, 0 }, { 80187, 10, -4 }, { 95878, 10, -4 }, { 102298, 10, -4 }, { 83277, 10, -4 }, { 6, 10, 0 }, { 6, 10, 0 }, { 95878, 10, -4 }, { 7, 10, 0 }, { 9, 10, 0 }, { 85, 10, -1 }, { 85, 10, -1 }, { 75, 10, -1 }, { 75, 10, -1 }, { 105388, 10, -4 }, { 105388, 10, -4 }, { 89698, 10, -4 }, { 5, 10, 0 }, { 95575, 10, -4 }, { 45, 10, -1 }, { 45, 10, -1 }, { 89698, 10, -4 }, { 80187, 10, -4 }, { 35, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 90826, 10, -4 }, { 83923, 10, -4 }, { 83923, 10, -4 }, { 90826, 10, -4 }, { 76077, 10, -4 }, { 69174, 10, -4 }, { 69174, 10, -4 }, { 76077, 10, -4 }, { 111554, 10, -4 }, { 106677, 10, -4 }, { 106677, 10, -4 }, { 111554, 10, -4 }, { 101775, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 91613, 10, -4 }, { 75171, 10, -4 }, { 319, 10, -2 }, { 319, 10, -2 } }, y { { -16646, 10, -4 }, { 955, 10, -4 }, { -16646, 10, -4 }, { 13556, 10, -4 }, { -24736, 10, -4 }, { 4045, 10, -4 }, { -2135, 10, -4 }, { -26646, 10, -4 }, { -6646, 10, -4 }, { -8556, 10, -4 }, { -16646, 10, -4 }, { -16646, 10, -4 }, { -7986, 10, -4 }, { -25306, 10, -4 }, { -7986, 10, -4 }, { -25306, 10, -4 }, { -11646, 10, -4 }, { -21646, 10, -4 }, { 10466, 10, -4 }, { -16646, 10, -4 }, { 18556, 10, -4 }, { -7986, 10, -4 }, { -25306, 10, -4 }, { 26646, 10, -4 }, { 23556, 10, -4 }, { -7986, 10, -4 }, { -25306, 10, -4 }, { -16646, 10, -4 }, { -5865, 10, -4 }, { -188, 10, -3 }, { -31412, 10, -4 }, { -27427, 10, -4 }, { -188, 10, -3 }, { -5865, 10, -4 }, { -27427, 10, -4 }, { -31412, 10, -4 }, { -12294, 10, -4 }, { -5581, 10, -4 }, { -2771, 10, -3 }, { -20998, 10, -4 }, { 18556, 10, -4 }, { -2616, 10, -4 }, { -30675, 10, -4 }, { 32542, 10, -4 }, { 272, 10, -2 }, { -2616, 10, -4 }, { -30675, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 19, 20, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 19, 25, 21, 22, 23, 24, 26, 27, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 764, 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 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 0 }, { 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 4 }, { 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 '00000371E07B38006400000000000000000000000001624000003C40 0000000000000001C000001E0600400000080EE5D026B0018200040A840020420070430190200D 104888180802880A2022A1D3108F2000228000B888071000000000020000000000000004000000 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 "8-(4-chlorophenyl)sulfonyl-4-(2-thienylsulfonyl)-1-oxa-4,8 -diazaspiro[4.5]decane" }, { 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 "8-(4-chlorophenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4 ,8-diazaspiro[4.5]decane" }, { 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 "8-(4-chlorophenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4 ,8-diazaspiro[4.5]decane" }, { 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 "8-(4-chlorophenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4 ,8-diazaspiro[4.5]decane" }, { 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 "8-(4-chlorophenyl)sulfonyl-4-thiophen-2-ylsulfonyl-1-oxa-4 ,8-diazaspiro[4.5]decane" }, { 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 "8-(4-chlorophenyl)sulfonyl-4-(2-thienylsulfonyl)-1-oxa-4,8 -diazaspiro[4.5]decane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H19ClN2O5S3/c18-14-3-5-15(6-4-14)27(21,22)19-9 -7-17(8-10-19)20(11-12-25-17)28(23,24)16-2-1-13-26-16/h1-6,13H,7-12H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LPJQKTWSPBSDSL-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 { 27, 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 "462.0144629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H19ClN2O5S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC12N(CCO2)S(=O)(=O)C3=CC=CS3)S(=O)(=O)C4=CC=C(C=C4) Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC12N(CCO2)S(=O)(=O)C3=CC=CS3)S(=O)(=O)C4=CC=C(C=C4) Cl" }, { 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 { 129, 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 "462.0144629" } }, 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 } } }