PC-Compounds ::= { { id { id cid 51899922 }, 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 }, element { s, o, o, o, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31 }, aid2 { 15, 25, 20, 22, 21, 22, 28, 31, 27, 10, 15, 21, 15, 19, 16, 27, 47, 11, 12, 13, 18, 17, 32, 14, 33, 17, 23, 22, 24, 34, 35, 36, 37, 38, 20, 25, 39, 40, 26, 41, 42, 43, 44, 45, 46, 48, 49, 50, 51, 28, 29, 30, 52, 31, 53, 54 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, 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, double, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 9, top 22, bottom 24, below 34, 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 }, conformers { { x { { 55116, 10, -4 }, { 7082, 10, -3 }, { 2, 10, 0 }, { 6901, 10, -3 }, { 112694, 10, -4 }, { 104723, 10, -4 }, { 3732, 10, -3 }, { 47026, 10, -4 }, { 889, 10, -2 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 84833, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 56808, 10, -4 }, { 60875, 10, -4 }, { 2866, 10, -3 }, { 74888, 10, -4 }, { 3732, 10, -3 }, { 9071, 10, -3 }, { 61808, 10, -4 }, { 2866, 10, -3 }, { 98845, 10, -4 }, { 102913, 10, -4 }, { 97913, 10, -4 }, { 104604, 10, -4 }, { 113739, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 90999, 10, -4 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 61307, 10, -4 }, { 54859, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 85695, 10, -4 }, { 94355, 10, -4 }, { 95726, 10, -4 }, { 85256, 10, -4 }, { 67974, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 91747, 10, -4 }, { 103315, 10, -4 }, { 119109, 10, -4 } }, y { { -15464, 10, -4 }, { 10808, 10, -4 }, { -16397, 10, -4 }, { 28034, 10, -4 }, { 42384, 10, -4 }, { 2308, 10, -3 }, { -16397, 10, -4 }, { -1452, 10, -4 }, { 30124, 10, -4 }, { -26397, 10, -4 }, { -31397, 10, -4 }, { -31397, 10, -4 }, { -41397, 10, -4 }, { -46397, 10, -4 }, { -11397, 10, -4 }, { 20989, 10, -4 }, { -41397, 10, -4 }, { -26397, 10, -4 }, { 627, 10, -4 }, { 9763, 10, -4 }, { -11397, 10, -4 }, { 19944, 10, -4 }, { -56397, 10, -4 }, { 12899, 10, -4 }, { -8033, 10, -4 }, { -1397, 10, -4 }, { 3117, 10, -3 }, { 40305, 10, -4 }, { 48965, 10, -4 }, { 56397, 10, -4 }, { 5233, 10, -3 }, { -28297, 10, -4 }, { -44497, 10, -4 }, { 21637, 10, -4 }, { -44497, 10, -4 }, { -21028, 10, -4 }, { -23297, 10, -4 }, { -31766, 10, -4 }, { 15948, 10, -4 }, { 11263, 10, -4 }, { -56397, 10, -4 }, { -62597, 10, -4 }, { -56397, 10, -4 }, { 9255, 10, -4 }, { 7883, 10, -4 }, { 16543, 10, -4 }, { 3514, 10, -3 }, { -8681, 10, -4 }, { -1397, 10, -4 }, { 4803, 10, -4 }, { -1397, 10, -4 }, { 49614, 10, -4 }, { 62461, 10, -4 }, { 5543, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 8, 8, 10, 10, 11, 12, 13, 14, 16, 19, 28, 29, 30 }, aid2 { 15, 25, 28, 31, 15, 19, 11, 12, 13, 17, 14, 17, 9, 25, 29, 30, 31 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 663, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B38004000000000000000000000000001624000003000 0000000000000001F000001E04100000000C2CE5DE06B3DD93C81448AC03ADF2FC0682F8A9652A 38098895DE6CC88E2632E4BDBF873928ECD713D8E9A79897420E08000200000200001000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(N-acetyl-2,4-dimethyl-anilino)thiazol-4-yl]methyl (2R)-2-(furan-2-carbonylamino)propanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R)-2-[[2-furanyl(oxo)methyl]amino]propanoic acid [2-(N-acetyl-2,4-dimethylanilino)-4-thiazolyl]methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl] methyl (2R)-2-(furan-2-carbonylamino)propanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-(furan-2-carbonylamino)propanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-[(2,4-dimethylphenyl)-ethanoyl-amino]-1,3-thiazol-4-yl] methyl (2R)-2-(furan-2-ylcarbonylamino)propanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2R)-2-(2-furoylamino)propionic acid [2-(N-acetyl-2,4-dimethyl-anilino)thiazol-4-yl]methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O5S/c1-13-7-8-18(14(2)10-13)25(16(4)26)22 -24-17(12-31-22)11-30-21(28)15(3)23-20(27)19-6-5-9-29-19/h5-10,12,15H,11H2,1-4 H3,(H,23,27)/t15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KNFGRJWQAHKLOW-OAHLLOKOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "441.13584202" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)N(C2=NC(=CS2)COC(=O)C(C)NC(=O)C3=CC=CO3)C(= O)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C=C1)N(C2=NC(=CS2)COC(=O)[C@@H](C)NC(=O)C3=CC=CO 3)C(=O)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 13, 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 "441.13584202" } }, count { heavy-atom 31, 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 } } }