PC-Compounds ::= { { id { id cid 208825 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 9 }, aid2 { 6, 18, 7, 10, 19, 10, 7, 9, 12, 7, 8, 11, 15, 16, 17, 10, 13, 14 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 11, 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 }, conformers { { x { { 77331, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 7404, 10, -3 }, { 5135, 10, -3 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 74871, 10, -4 }, { 68671, 10, -4 }, { 62471, 10, -4 }, { 827, 10, -2 }, { 2, 10, 0 } }, y { { -25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 56, 10, -2 }, { 87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 125, 10, -2 }, { 187, 10, -2 }, { 125, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 } }, style { annotation { wedge-up }, aid1 { 6 }, aid2 { 8 } } } } } }, 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 { 148, 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 4 }, { 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 3 }, { 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 3 }, { 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 '00000371C06230004000000000000000000000000000000000000000 00000000000000000000001E04100800000800C5C004820802C002040800019018000000000000 000000818800000200000000200400000016009000000000000000000000000000000000000000 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-sulfanylpropanoyl]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-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-sulfanylpropanoyl]amino]acetic 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-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-sulfanylpropanoyl]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-mercaptopropanoyl]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/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H, 6,9)(H,7,8)/t3-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YTGJWQPHMWSCST-GSVOUGTGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -1, 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 "163.03031432" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C5H9NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "163.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)NCC(=O)O)S" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@H](C(=O)NCC(=O)O)S" }, { 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 { 674, 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 "163.03031432" } }, count { heavy-atom 10, 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 } } }