PC-Compound ::= { id { id cid 44382489 }, 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 }, element { s, o, o, o, n, 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, 1, 1, 1, 2, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17 }, aid2 { 2, 3, 4, 5, 17, 35, 36, 7, 9, 10, 18, 8, 14, 19, 11, 12, 17, 11, 16, 20, 12, 15, 21, 22, 23, 24, 25, 14, 15, 16, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { 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, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 9, above 6, top 11, bottom 16, below 20, parity any, type tetrahedral }, tetrahedral { center 10, above 6, top 12, bottom 15, 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, 36 }, conformers { { x { { 3359, 10, -3 }, { 41408, 10, -4 }, { 39825, 10, -4 }, { 27355, 10, -4 }, { 25771, 10, -4 }, { 56318, 10, -4 }, { 56746, 10, -4 }, { 47736, 10, -4 }, { 51746, 10, -4 }, { 66446, 10, -4 }, { 45511, 10, -4 }, { 6498, 10, -3 }, { 6798, 10, -3 }, { 65755, 10, -4 }, { 72216, 10, -4 }, { 61746, 10, -4 }, { 39918, 10, -4 }, { 52889, 10, -4 }, { 56746, 10, -4 }, { 46527, 10, -4 }, { 69136, 10, -4 }, { 41645, 10, -4 }, { 39925, 10, -4 }, { 66647, 10, -4 }, { 7115, 10, -3 }, { 61936, 10, -4 }, { 67135, 10, -4 }, { 71955, 10, -4 }, { 77301, 10, -4 }, { 7661, 10, -3 }, { 67332, 10, -4 }, { 60366, 10, -4 }, { 36952, 10, -4 }, { 3404, 10, -3 }, { 26696, 10, -4 }, { 2, 10, 0 } }, y { { -1866, 10, -3 }, { -12425, 10, -4 }, { -26478, 10, -4 }, { -10842, 10, -4 }, { -24895, 10, -4 }, { 30329, 10, -4 }, { -641, 10, -4 }, { 3698, 10, -4 }, { 21266, 10, -4 }, { 31026, 10, -4 }, { 13447, 10, -4 }, { 11961, 10, -4 }, { 13447, 10, -4 }, { 3698, 10, -4 }, { 22673, 10, -4 }, { 21266, 10, -4 }, { -2537, 10, -4 }, { 35494, 10, -4 }, { -6841, 10, -4 }, { 24613, 10, -4 }, { 36612, 10, -4 }, { 18295, 10, -4 }, { 10757, 10, -4 }, { 5989, 10, -4 }, { 12566, 10, -4 }, { 12068, 10, -4 }, { -2346, 10, -4 }, { 3698, 10, -4 }, { 19127, 10, -4 }, { 27048, 10, -4 }, { 23956, 10, -4 }, { 2731, 10, -3 }, { 2908, 10, -4 }, { -4511, 10, -4 }, { -31026, 10, -4 }, { -2263, 10, -3 } }, style { annotation { wavy, wavy, wavy }, aid1 { 7, 9, 10 }, aid2 { 14, 11, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 439, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07230004000000000000000000000000001800000003060C0 00060C000000000000001A00104000000F00A08002000000000000000000000030000000000000 00000000000000000200000000000004000000000180C0F00F8000000000000000800004000020 0001000008000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C12H19NO3S/c13-17(14,15)16-6-12-4-8-1-7-2-9(5-12)11 (8)10(12)3-7/h7-11H,1-6H2,(H2,13,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "TZNSXOZRYHBIHG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 257108564, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C12H19NO3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 25734916, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C2CC3CC4(CC1C3C4C2)COS(=O)(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1C2CC3CC4(CC1C3C4C2)COS(=O)(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 778, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 257108564, 10, -6 } } }, count { heavy-atom 17, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }