PC-Compounds ::= { { id { id cid 157297 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 20, 20, 20 }, aid2 { 18, 20, 16, 38, 16, 19, 43, 19, 21, 44, 21, 14, 31, 32, 15, 33, 34, 17, 39, 40, 12, 13, 22, 23, 14, 24, 25, 15, 26, 27, 16, 28, 29, 30, 18, 19, 35, 36, 37, 21, 41, 42 }, order { single, single, single, single, double, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 8, top 12, bottom 16, below 28, parity any, type tetrahedral }, tetrahedral { center 17, above 10, top 18, bottom 19, below 35, 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, 41, 42, 43, 44 }, conformers { { x { { 1732, 10, -3 }, { 42024, 10, -4 }, { 33364, 10, -4 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 866, 10, -3 }, { 0, 10, 0 }, { 16043, 10, -4 }, { 7383, 10, -4 }, { 1732, 10, -3 }, { 16043, 10, -4 }, { 24704, 10, -4 }, { 16043, 10, -4 }, { 24704, 10, -4 }, { 7383, 10, -4 }, { 33364, 10, -4 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 13923, 10, -4 }, { 9937, 10, -4 }, { 26824, 10, -4 }, { 30809, 10, -4 }, { 18164, 10, -4 }, { 22149, 10, -4 }, { 19334, 10, -4 }, { 5263, 10, -4 }, { 1277, 10, -4 }, { 10674, 10, -4 }, { 16043, 10, -4 }, { 2014, 10, -4 }, { 12752, 10, -4 }, { 25981, 10, -4 }, { 28101, 10, -4 }, { 32087, 10, -4 }, { 47393, 10, -4 }, { 11951, 10, -4 }, { 1732, 10, -3 }, { 19441, 10, -4 }, { 23426, 10, -4 }, { 48671, 10, -4 }, { 3291, 10, -4 } }, y { { 281, 10, -2 }, { 1212, 10, -2 }, { 1362, 10, -2 }, { 431, 10, -2 }, { 581, 10, -2 }, { 31, 10, -2 }, { 181, 10, -2 }, { 1262, 10, -2 }, { 812, 10, -2 }, { 481, 10, -2 }, { 1062, 10, -2 }, { 1112, 10, -2 }, { 962, 10, -2 }, { 1212, 10, -2 }, { 912, 10, -2 }, { 1262, 10, -2 }, { 431, 10, -2 }, { 331, 10, -2 }, { 481, 10, -2 }, { 181, 10, -2 }, { 131, 10, -2 }, { 112026, 10, -4 }, { 105123, 10, -4 }, { 105374, 10, -4 }, { 112277, 10, -4 }, { 90374, 10, -4 }, { 97277, 10, -4 }, { 1181, 10, -2 }, { 97026, 10, -4 }, { 90123, 10, -4 }, { 1231, 10, -2 }, { 1324, 10, -2 }, { 781, 10, -2 }, { 781, 10, -2 }, { 493, 10, -2 }, { 27274, 10, -4 }, { 34177, 10, -4 }, { 1243, 10, -2 }, { 45, 10, -1 }, { 543, 10, -2 }, { 12274, 10, -4 }, { 19177, 10, -4 }, { 462, 10, -2 }, { 0, 10, 0 } }, style { annotation { wavy, wedge-down }, aid1 { 14, 17 }, aid2 { 8, 10 } } } } } }, 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 { 267, 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 10 }, { 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 6 }, { 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 10 }, { 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 '00000371E07338004000000000000000000000000000000000000000 00000000000000000000001E04100800000828C5C0048008004002080800009008000000000000 100000818000000200122080000040000410002000019848000000000000000000000000000000 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 "(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;2,6-diaminohexanoic 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 "(2R)-2-amino-3-(carboxymethylthio)propanoic acid;2,6-diaminohexanoic 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 "(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;2,6-diaminohexanoic 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 "(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;2,6-diaminohexanoic 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 "(2R)-2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid;2,6-bis(azanyl)hexanoic 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 "(2R)-2-amino-3-(carboxymethylthio)propionic acid;2,6-diaminohexanoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C6H14N2O2.C5H9NO4S/c7-4-2-1-3-5(8)6(9)10;6-3(5(9) 10)1-11-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SAGXGPWVLUSDSQ-HVDRVSQOSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "325.13075664" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H23N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "325.38" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C(CCN)CC(C(=O)O)N.C(C(C(=O)O)N)SCC(=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(CCN)CC(C(=O)O)N.C([C@@H](C(=O)O)N)SCC(=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 { 215, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "325.13075664" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }