PC-Compounds ::= { { id { id cid 70569290 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { s, o, o, o, o, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 22, 23, 19, 21, 19, 25, 55, 25, 8, 11, 27, 24, 53, 54, 9, 10, 12, 13, 15, 16, 17, 19, 26, 18, 28, 29, 14, 30, 15, 20, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 22, 44, 45, 46, 47, 48, 49, 50, 25, 51, 52 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 11, above 6, top 17, bottom 19, below 26, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 11405, 10, -3 }, { 10539, 10, -3 }, { 8807, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 8807, 10, -3 }, { 3135, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 9673, 10, -3 }, { 70749, 10, -4 }, { 79409, 10, -4 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 10539, 10, -3 }, { 62089, 10, -4 }, { 9673, 10, -3 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 11405, 10, -3 }, { 122711, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 9673, 10, -3 }, { 827, 10, -2 }, { 74734, 10, -4 }, { 66764, 10, -4 }, { 7404, 10, -3 }, { 102099, 10, -4 }, { 10849, 10, -3 }, { 110759, 10, -4 }, { 10229, 10, -3 }, { 10229, 10, -3 }, { 110759, 10, -4 }, { 10849, 10, -3 }, { 58989, 10, -4 }, { 5672, 10, -3 }, { 65189, 10, -4 }, { 8187, 10, -3 }, { 8807, 10, -3 }, { 9427, 10, -3 }, { 10327, 10, -3 }, { 99284, 10, -4 }, { 116171, 10, -4 }, { 120156, 10, -4 }, { 125811, 10, -4 }, { 12808, 10, -3 }, { 119611, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 3672, 10, -3 }, { 3135, 10, -3 }, { 0, 10, 0 } }, y { { 912, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 5591, 10, -3 }, { 4091, 10, -3 }, { 462, 10, -2 }, { 5091, 10, -3 }, { 362, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 162, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 462, 10, -2 }, { 312, 10, -2 }, { 612, 10, -2 }, { 62, 10, -2 }, { 762, 10, -2 }, { 812, 10, -2 }, { 962, 10, -2 }, { 5591, 10, -3 }, { 5091, 10, -3 }, { 45, 10, -1 }, { 493, 10, -2 }, { 4095, 10, -3 }, { 4095, 10, -3 }, { 181, 10, -2 }, { 181, 10, -2 }, { 30831, 10, -4 }, { 393, 10, -2 }, { 41569, 10, -4 }, { 40831, 10, -4 }, { 431, 10, -2 }, { 51569, 10, -4 }, { 36569, 10, -4 }, { 281, 10, -2 }, { 25831, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 82026, 10, -4 }, { 75123, 10, -4 }, { 75374, 10, -4 }, { 82277, 10, -4 }, { 90831, 10, -4 }, { 993, 10, -2 }, { 101569, 10, -4 }, { 60659, 10, -4 }, { 60659, 10, -4 }, { 5401, 10, -3 }, { 4471, 10, -3 }, { 5281, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic }, aid1 { 8, 8, 9, 10, 11, 13, 14 }, aid2 { 9, 10, 13, 15, 6, 14, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 341, 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 7 }, { 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 9 }, { 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 '00000371E07B38004000000000000000000000000000000000003000 00000000000000010000001E04100800000C28E5D806B2C882C00608880224D248008200002100 100088818844880A2022C091B1872008609000D8C8071080C00E08000200000200001000040000 040000000000000000'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-aminoacetic acid;2-methylsulfanylethyl (2S)-2-(2-ethyl-4,6-dimethyl-anilino)propanoate" }, { 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-aminoacetic acid;(2S)-2-(2-ethyl-4,6-dimethylanilino)propanoic acid 2-(methylthio)ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-aminoacetic acid;2-methylsulfanylethyl (2S)-2-(2-ethyl-4,6-dimethylanilino)propanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-aminoacetic acid;2-methylsulfanylethyl (2S)-2-(2-ethyl-4,6-dimethylanilino)propanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-azanylethanoic acid;2-methylsulfanylethyl (2S)-2-[(2-ethyl-4,6-dimethyl-phenyl)amino]propanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-aminoacetic acid;(2S)-2-(2-ethyl-4,6-dimethyl-anilino)propionic acid 2-(methylthio)ethyl 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/C16H25NO2S.C2H5NO2/c1-6-14-10-11(2)9-12(3)15(14)1 7-13(4)16(18)19-7-8-20-5;3-1-2(4)5/h9-10,13,17H,6-8H2,1-5H3;1,3H2,(H,4,5)/t13- ;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "USMCWRVXTHOWBB-ZOWNYOTGSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.19262862" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H30N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC(=CC(=C1NC(C)C(=O)OCCSC)C)C.C(C(=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 "CCC1=CC(=CC(=C1N[C@@H](C)C(=O)OCCSC)C)C.C(C(=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 { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.19262862" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }