PC-Compounds ::= { { id { id cid 3243406 }, 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, o, 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, 2, 2, 3, 3, 4, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 5, 18, 19, 10, 15, 10, 16, 17, 21, 22, 29, 30, 13, 14, 17, 20, 22, 11, 12, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 16, 39, 40, 41, 42, 18, 43, 44, 20, 45, 46, 21, 23, 24, 47, 48, 49, 25, 26, 27, 50, 28, 51, 29, 52, 29, 53, 54, 55, 56 }, order { double, single, single, single, single, single, single, 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, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 5, top 18, bottom 19, below -1, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 91885, 10, -4 }, { 142762, 10, -4 }, { 142762, 10, -4 }, { 101885, 10, -4 }, { 86885, 10, -4 }, { 61496, 10, -4 }, { 29136, 10, -4 }, { 116885, 10, -4 }, { 71007, 10, -4 }, { 136885, 10, -4 }, { 131885, 10, -4 }, { 131885, 10, -4 }, { 121885, 10, -4 }, { 121885, 10, -4 }, { 152273, 10, -4 }, { 152273, 10, -4 }, { 106885, 10, -4 }, { 101885, 10, -4 }, { 86885, 10, -4 }, { 76885, 10, -4 }, { 71007, 10, -4 }, { 61496, 10, -4 }, { 74097, 10, -4 }, { 53406, 10, -4 }, { 44271, 10, -4 }, { 54451, 10, -4 }, { 3618, 10, -3 }, { 46361, 10, -4 }, { 37226, 10, -4 }, { 2, 10, 0 }, { 137711, 10, -4 }, { 130808, 10, -4 }, { 130808, 10, -4 }, { 137711, 10, -4 }, { 122961, 10, -4 }, { 116058, 10, -4 }, { 116058, 10, -4 }, { 122961, 10, -4 }, { 153562, 10, -4 }, { 158439, 10, -4 }, { 158439, 10, -4 }, { 153562, 10, -4 }, { 107711, 10, -4 }, { 100808, 10, -4 }, { 92711, 10, -4 }, { 85808, 10, -4 }, { 682, 10, -2 }, { 76013, 10, -4 }, { 79993, 10, -4 }, { 43622, 10, -4 }, { 60115, 10, -4 }, { 30516, 10, -4 }, { 47009, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 }, { 22522, 10, -4 } }, y { { -9926, 10, -4 }, { -26676, 10, -4 }, { -10496, 10, -4 }, { -27246, 10, -4 }, { -18586, 10, -4 }, { -6265, 10, -4 }, { 27246, 10, -4 }, { -18586, 10, -4 }, { 6825, 10, -4 }, { -18586, 10, -4 }, { -9926, 10, -4 }, { -27246, 10, -4 }, { -9926, 10, -4 }, { -27246, 10, -4 }, { -23586, 10, -4 }, { -13586, 10, -4 }, { -18586, 10, -4 }, { -9926, 10, -4 }, { -1265, 10, -4 }, { -1265, 10, -4 }, { -9355, 10, -4 }, { 3735, 10, -4 }, { -18866, 10, -4 }, { 9613, 10, -4 }, { 5545, 10, -4 }, { 19558, 10, -4 }, { 11423, 10, -4 }, { 25436, 10, -4 }, { 21368, 10, -4 }, { 23179, 10, -4 }, { -7805, 10, -4 }, { -382, 10, -3 }, { -33352, 10, -4 }, { -29367, 10, -4 }, { -382, 10, -3 }, { -7805, 10, -4 }, { -29367, 10, -4 }, { -33352, 10, -4 }, { -2965, 10, -3 }, { -22938, 10, -4 }, { -14234, 10, -4 }, { -7521, 10, -4 }, { -7805, 10, -4 }, { -382, 10, -3 }, { 855, 10, -4 }, { 484, 10, -3 }, { -20782, 10, -4 }, { -24763, 10, -4 }, { -1695, 10, -3 }, { -621, 10, -4 }, { 2208, 10, -3 }, { 8901, 10, -4 }, { 31602, 10, -4 }, { 28843, 10, -4 }, { 20657, 10, -4 }, { 17515, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 6, 6, 9, 9, 20, 24, 24, 25, 26, 27, 28 }, aid2 { 19, 21, 22, 20, 22, 21, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 611, 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 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 '00000371E07B38004000000000000000000000000001624000003C40 0000000000000001C000001E04000000000C0CE5DE06B28E9308144AA803A5725444C288202F60 30089821BF4CD81F26B2E4B53BAF3928E6C611FEA98798FC2ECE20000000000000004000000000 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 "1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyph enyl)-5-methyl-oxazol-4-yl]methylsulfinyl]ethanone" }, { 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 "1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyph enyl)-5-methyl-4-oxazolyl]methylsulfinyl]ethanone" }, { 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 "1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyph enyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]ethanone" }, { 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 "1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyph enyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]ethanone" }, { 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 "1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyph enyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]ethanone" }, { 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 "1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[[2-(4-methoxyph enyl)-5-methyl-oxazol-4-yl]methylsulfinyl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H26N2O6S/c1-15-18(22-20(29-15)16-3-5-17(26-2)6 -4-16)13-30(25)14-19(24)23-9-7-21(8-10-23)27-11-12-28-21/h3-6H,7-14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IEBCDBFQYCBXAO-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 { 1, 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 "434.15115773" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H26N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)CC(=O)N3CCC4(CC3)OCCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)CC(=O)N3CCC4(CC3)OCCO4" }, { 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 { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.15115773" } }, count { heavy-atom 30, 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 } } }