PC-Compounds ::= { { id { id cid 70569976 }, 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, 56, 57, 58, 59, 60, 61 }, 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, 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, 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, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 24, 25, 22, 23, 22, 27, 61, 27, 8, 15, 30, 26, 59, 60, 9, 10, 11, 13, 12, 14, 16, 17, 28, 18, 19, 29, 20, 31, 20, 32, 21, 22, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 24, 50, 51, 52, 53, 54, 55, 56, 27, 57, 58 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 6, top 21, bottom 22, below 33, 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, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 79047, 10, -4 }, { 88482, 10, -4 }, { 75214, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 8807, 10, -3 }, { 3135, 10, -3 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 10539, 10, -3 }, { 70749, 10, -4 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 9149, 10, -3 }, { 11405, 10, -3 }, { 111818, 10, -4 }, { 62089, 10, -4 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 101338, 10, -4 }, { 85062, 10, -4 }, { 82054, 10, -4 }, { 85474, 10, -4 }, { 82467, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 101405, 10, -4 }, { 70749, 10, -4 }, { 827, 10, -2 }, { 102099, 10, -4 }, { 7404, 10, -3 }, { 85384, 10, -4 }, { 11095, 10, -3 }, { 11942, 10, -3 }, { 11715, 10, -3 }, { 116567, 10, -4 }, { 115803, 10, -4 }, { 107069, 10, -4 }, { 58989, 10, -4 }, { 5672, 10, -3 }, { 65189, 10, -4 }, { 76949, 10, -4 }, { 70749, 10, -4 }, { 64549, 10, -4 }, { 8807, 10, -3 }, { 102414, 10, -4 }, { 107444, 10, -4 }, { 100261, 10, -4 }, { 76685, 10, -4 }, { 78069, 10, -4 }, { 90844, 10, -4 }, { 8946, 10, -3 }, { 88293, 10, -4 }, { 84587, 10, -4 }, { 76641, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 3672, 10, -3 }, { 3135, 10, -3 }, { 0, 10, 0 } }, y { { 87372, 10, -4 }, { 62654, 10, -4 }, { 51521, 10, -4 }, { 56423, 10, -4 }, { 41423, 10, -4 }, { 362, 10, -2 }, { 51423, 10, -4 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 45597, 10, -4 }, { 212, 10, -2 }, { 3386, 10, -3 }, { 212, 10, -2 }, { 362, 10, -2 }, { 62, 10, -2 }, { 47333, 10, -4 }, { 53257, 10, -4 }, { 70315, 10, -4 }, { 79712, 10, -4 }, { 96769, 10, -4 }, { 56423, 10, -4 }, { 51423, 10, -4 }, { 3095, 10, -3 }, { 2, 10, 0 }, { 393, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 4452, 10, -3 }, { 15831, 10, -4 }, { 181, 10, -2 }, { 26569, 10, -4 }, { 29875, 10, -4 }, { 3861, 10, -3 }, { 37846, 10, -4 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 362, 10, -2 }, { 424, 10, -2 }, { 362, 10, -2 }, { 0, 10, 0 }, { 41228, 10, -4 }, { 4841, 10, -3 }, { 53439, 10, -4 }, { 73415, 10, -4 }, { 65565, 10, -4 }, { 76612, 10, -4 }, { 84461, 10, -4 }, { 94648, 10, -4 }, { 102595, 10, -4 }, { 9889, 10, -3 }, { 61172, 10, -4 }, { 61172, 10, -4 }, { 54523, 10, -4 }, { 45223, 10, -4 }, { 53323, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down }, aid1 { 8, 8, 9, 10, 13, 14, 15 }, aid2 { 9, 10, 13, 14, 20, 20, 6 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 36, 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 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 10 }, { 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 '00000371F07B38004000000000000000000000000000000000003000 00000000000000010000001E04100800000D28E5D806B2C882C00608880224D248008200002100 100888818844880A2022C091B1872008609000D8C8071080C00E80000200000200000000040000 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-(2,6-diisopropylanilino)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-[2,6-di(propan-2-yl)anilino]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-[2,6-di(propan-2-yl)anilino]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-[2,6-di(propan-2-yl)anilino]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-[[2,6-di(propan-2-yl)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-(2,6-diisopropylanilino)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/C18H29NO2S.C2H5NO2/c1-12(2)15-8-7-9-16(13(3)4)17( 15)19-14(5)18(20)21-10-11-22-6;3-1-2(4)5/h7-9,12-14,19H,10-11H2,1-6H3;1,3H2,(H ,4,5)/t14-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "STEDTDUHDDKEMV-UQKRIMTDSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.22392874" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H34N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=C(C(=CC=C1)C(C)C)NC(C)C(=O)OCCSC.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 "C[C@@H](C(=O)OCCSC)NC1=C(C=CC=C1C(C)C)C(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 "398.22392874" } }, count { heavy-atom 27, 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 } } }