PC-Compounds ::= { { id { id cid 66230043 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 7, 12, 29, 12, 5, 27, 28, 6, 8, 13, 14, 15, 9, 10, 16, 11, 17, 18, 12, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, 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 5, above 4, top 6, bottom 8, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 1, top 9, bottom 10, below 16, parity any, 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 { { 6001, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 5672, 10, -3 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 89091, 10, -4 }, { 9136, 10, -3 }, { 82891, 10, -4 }, { 9136, 10, -3 }, { 85991, 10, -4 }, { 2, 10, 0 } }, y { { 0, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { 0, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { -5, 10, -1 }, { -62, 10, -2 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { -81, 10, -2 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { 4749, 10, -4 }, { 4749, 10, -4 }, { -15, 10, -1 }, { -212, 10, -2 }, { -15, 10, -1 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { -19, 10, -2 }, { -112, 10, -2 }, { -31, 10, -2 } }, style { annotation { wavy, wavy }, aid1 { 5, 7 }, aid2 { 4, 10 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 141, 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 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 '00000371E07230004000000000000000000000000000000000000000 00000000000000000000001E04100800000828C5C0048208004002080800009008000000000000 100000810000000000102000000040000410002000000000000000000000000000000000000000 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 "3-(2-aminobutylsulfanyl)butanoic 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 "3-(2-aminobutylthio)butanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2-aminobutylsulfanyl)butanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2-aminobutylsulfanyl)butanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2-azanylbutylsulfanyl)butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2-aminobutylthio)butyric 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/C8H17NO2S/c1-3-7(9)5-12-6(2)4-8(10)11/h6-7H,3-5,9 H2,1-2H3,(H,10,11)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JMJIUIRXQDBBKI-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 { -15, 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 "191.09799996" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H17NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "191.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(CSC(C)CC(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(CSC(C)CC(=O)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 { 886, 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 "191.09799996" } }, count { heavy-atom 12, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }