PC-Compounds ::= { { id { id cid 44093 }, 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 }, element { s, o, o, o, n, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 13, 13, 14, 14, 14 }, aid2 { 13, 29, 10, 12, 28, 12, 6, 9, 10, 7, 12, 15, 8, 16, 17, 9, 18, 19, 20, 21, 11, 13, 14, 22, 23, 24, 25, 26, 27 }, order { single, single, double, 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 } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 12, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 14, below 22, 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 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 62353, 10, -4 }, { 57, 10, -1 }, { 3732, 10, -3 }, { 45411, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 2923, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54921, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 46381, 10, -4 }, { 48385, 10, -4 }, { 41672, 10, -4 }, { 32969, 10, -4 }, { 26256, 10, -4 }, { 23566, 10, -4 }, { 2613, 10, -3 }, { 2866, 10, -3 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 68249, 10, -4 }, { 2, 10, 0 } }, y { { -19594, 10, -4 }, { -4594, 10, -4 }, { 19885, 10, -4 }, { 3412, 10, -4 }, { 10406, 10, -4 }, { 16284, 10, -4 }, { 25794, 10, -4 }, { 25794, 10, -4 }, { 16284, 10, -4 }, { 406, 10, -4 }, { -4594, 10, -4 }, { 13194, 10, -4 }, { -14594, 10, -4 }, { 406, 10, -4 }, { 1016, 10, -3 }, { 27083, 10, -4 }, { 3196, 10, -3 }, { 3196, 10, -3 }, { 27083, 10, -4 }, { 18805, 10, -4 }, { 10914, 10, -4 }, { 1606, 10, -4 }, { -2042, 10, -3 }, { -13518, 10, -4 }, { 5775, 10, -4 }, { 3506, 10, -4 }, { -4964, 10, -4 }, { 17969, 10, -4 }, { -25794, 10, -4 } }, style { annotation { wedge-up, wedge-up }, aid1 { 6, 11 }, aid2 { 12, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 244, 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 "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371C07230004000000000000000000000000001600000000000 00000000000000000000001E04000800000D28C5C0048208030002040800019018000000000000 000000018800000200120080200440000406009000009811020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-c arboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-2-pyrrolidin ecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]py rrolidine-2-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-ca rboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-c arboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-1-[(2S)-3-mercapto-2-methyl-propanoyl]proline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6 -7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FAKRSMQSSFJEIM-RQJHMYQMSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "217.07726451" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C9H15NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "217.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CS)C(=O)N1CCCC1C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 586, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "217.07726451" } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }