PC-Compound ::= { id { id cid 188626 }, 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 }, element { s, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 17, 17, 17, 18, 19, 19, 19 }, aid2 { 9, 11, 14, 15, 16, 40, 15, 16, 18, 8, 18, 33, 9, 16, 20, 21, 22, 12, 14, 23, 24, 13, 25, 26, 17, 27, 28, 15, 29, 30, 31, 32, 34, 35, 36, 19, 37, 38, 39 }, order { single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 16, below 20, parity clockwise, 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 }, conformers { { x { { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 68671, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 71962, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 40611, 10, -4 } }, y { { 15, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { -15, 10, -1 }, { 45, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 3, 10, 0 }, { 2, 10, 0 }, { -3, 10, 0 }, { 5, 10, -1 }, { -4, 10, 0 }, { 0, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { 35, 10, -1 }, { -45, 10, -1 }, { 3, 10, 0 }, { 35, 10, -1 }, { 269, 10, -2 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { -24174, 10, -4 }, { -31077, 10, -4 }, { -826, 10, -4 }, { 6077, 10, -4 }, { -45826, 10, -4 }, { -38923, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -30826, 10, -4 }, { -23923, 10, -4 }, { 412, 10, -2 }, { -39631, 10, -4 }, { -481, 10, -2 }, { -50369, 10, -4 }, { 29631, 10, -4 }, { 381, 10, -2 }, { 40369, 10, -4 }, { 331, 10, -2 } }, style { annotation { wedge-up }, aid1 { 8 }, aid2 { 7 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 309, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E0723800400000000000000000000000000000000000000000 000000000000000000001E04100800000828E5C006820802C00608080001901800000000000010 000081880000020000200020024000041600B00000000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2R)-2-acetamido-3-(3-butoxy-3-oxo-propyl)sulfanyl-propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2R)-2-acetamido-3-[(3-butoxy-3-oxopropyl)thio]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2R)-2-acetamido-3-(3-butoxy-3-oxopropyl)sulfanylpropanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2R)-2-acetamido-3-(3-butoxy-3-oxidanylidene-propyl)sulfanyl -propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(2R)-2-acetamido-3-[(3-butoxy-3-keto-propyl)thio]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C12H21NO5S/c1-3-4-6-18-11(15)5-7-19-8-10(12(16)17)1 3-9(2)14/h10H,3-8H2,1-2H3,(H,13,14)(H,16,17)/t10-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "FIAVCLRCTBWPHS-JTQLQIEISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 9, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 291114044, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C12H21NO5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 29136384, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCOC(=O)CCSCC(C(=O)O)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCOC(=O)CCSC[C@@H](C(=O)O)NC(=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 291114044, 10, -6 } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }