PC-Compounds ::= { { id { id cid 9861054 }, 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 }, element { s, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 4, 5, 7, 15, 20, 14, 8, 11, 14, 9, 12, 9, 10, 21, 22, 23, 13, 24, 25, 12, 26, 27, 28, 29, 14, 30, 31, 16, 17, 18, 32, 19, 33, 20, 34, 20, 35 }, order { double, double, 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 21, 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 }, conformers { { x { { 54641, 10, -4 }, { 2, 10, 0 }, { 93191, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 81278, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 87574, 10, -4 }, { 95458, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 100529, 10, -4 }, { 100529, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { -3776, 10, -4 }, { -23776, 10, -4 }, { 23776, 10, -4 }, { 4884, 10, -4 }, { -12436, 10, -4 }, { 11224, 10, -4 }, { 1224, 10, -4 }, { 1224, 10, -4 }, { -3776, 10, -4 }, { -1824, 10, -4 }, { 16224, 10, -4 }, { 11224, 10, -4 }, { 6224, 10, -4 }, { 14271, 10, -4 }, { -8776, 10, -4 }, { -3776, 10, -4 }, { -18776, 10, -4 }, { -8776, 10, -4 }, { -23776, 10, -4 }, { -18776, 10, -4 }, { -4941, 10, -4 }, { -8526, 10, -4 }, { -8526, 10, -4 }, { -7493, 10, -4 }, { -4916, 10, -4 }, { 20973, 10, -4 }, { 20973, 10, -4 }, { 1705, 10, -3 }, { 10147, 10, -4 }, { 2076, 10, -4 }, { 10371, 10, -4 }, { 2424, 10, -4 }, { -21876, 10, -4 }, { -5676, 10, -4 }, { -29976, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 15, 15, 16, 17, 18, 19 }, aid2 { 10, 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 482, 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 5 }, { 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 2 }, { 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 '00000371C07331004000000000000000000000000001600000003C40 00000000000058010000001F04004000000828C1D00C3001830000028800215210704200102000 000888190800880860328091109420002086008888071C01000000000000000000000000000000 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 "2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1 ,2-a]pyrazin-6-one" }, { 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 "2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1 ,2-a]pyrazin-6-one" }, { 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 "2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropy rrolo[1,2-a]pyrazin-6-one" }, { 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 "2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1 ,2-a]pyrazin-6-one" }, { 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 "2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1 ,2-a]pyrazin-6-one" }, { 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-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1 ,2-a]pyrazin-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H15FN2O3S/c14-10-1-4-12(5-2-10)20(18,19)15-7-8 -16-11(9-15)3-6-13(16)17/h1-2,4-5,11H,3,6-9H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SNRTZFZAFBIBJP-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 { 6, 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 "298.07874168" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H15FN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "298.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(=O)N2C1CN(CC2)S(=O)(=O)C3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(=O)N2C1CN(CC2)S(=O)(=O)C3=CC=C(C=C3)F" }, { 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 { 661, 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 "298.07874168" } }, count { heavy-atom 20, 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 } } }