PC-Compounds ::= { { id { id cid 4369484 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, s, o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 10, 10 }, aid2 { 6, 9, 10, 22, 9, 11, 11, 20, 21, 7, 12, 13, 11, 14, 15, 9, 10, 16, 17, 18, 19 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 6001, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 100021, 10, -4 }, { 94651, 10, -4 }, { 2, 10, 0 } }, y { { 44, 10, -2 }, { 44, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 13, 10, -2 }, { 106, 10, -2 }, { 13, 10, -2 } } } } } }, 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 { 15, 10, 1 } }, { 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 2 }, { 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 6 }, { 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 '00000371C06230006000000000000000000000000000000000000000 00000000000000000000001E0410000000080085C00080000040000C0800011010000000000000 100000010000000000002000000000000010002000000000000000000000000000000000000000 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 "S-(3-amino-3-oxo-propyl) 3-sulfanylpropanethioate" }, { 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 "3-mercaptopropanethioic acid S-(3-amino-3-oxopropyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "S-(3-amino-3-oxopropyl) 3-sulfanylpropanethioate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "S-(3-amino-3-oxopropyl) 3-sulfanylpropanethioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "S-(3-azanyl-3-oxidanylidene-propyl) 3-sulfanylpropanethioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-mercaptopropanethioic acid S-(3-amino-3-keto-propyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H11NO2S2/c7-5(8)2-4-11-6(9)1-3-10/h10H,1-4H2,(H 2,7,8)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KEBRAHBOOVXWNX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -3, 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 "193.02312094" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H11NO2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "193.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(CS)C(=O)SCCC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C(CS)C(=O)SCCC(=O)N" }, { 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 { 865, 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 "193.02312094" } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }