PC-Compounds ::= { { id { id cid 5326969 }, 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 }, element { s, o, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 13, 13, 13 }, aid2 { 9, 22, 10, 12, 14, 26, 14, 8, 12, 18, 10, 11, 19, 9, 10, 15, 16, 17, 14, 20, 21, 13, 23, 24, 25 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 15, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 94651, 10, -4 } }, y { { -119, 10, -2 }, { 181, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 31, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 81, 10, -2 }, { 31, 10, -2 }, { 93, 10, -2 }, { -12726, 10, -4 }, { -5823, 10, -4 }, { 143, 10, -2 }, { -31, 10, -2 }, { 1285, 10, -3 }, { 1285, 10, -3 }, { -181, 10, -2 }, { 13469, 10, -4 }, { 112, 10, -2 }, { 2731, 10, -4 }, { 5, 10, -1 } }, style { annotation { wedge-down }, aid1 { 8 }, aid2 { 6 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 244, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C06338004000000000000000000000000000000000000000 00000000000000000000001E04100800000828C5C004820802C002040800019018000000000000 000000818800000240000000201400000016009000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(2R)-2-acetamido-3-mercapto-1-oxopropyl]amino]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acet ic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[(2R)-2-acetamido-3-mercapto-propanoyl]amino]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C7H12N2O4S/c1-4(10)9-5(3-14)7(13)8-2-6(11)12/h5,1 4H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XCJSVWUDPJQDTK-YFKPBYRVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -12, 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 "220.05177804" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C7H12N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "220.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC(CS)C(=O)NCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)N[C@@H](CS)C(=O)NCC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 965, 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 "220.05177804" } }, count { heavy-atom 14, 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 -1 } } }