PC-Compounds ::= { { id { id cid 55934455 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31, 31, 32, 32, 33 }, aid2 { 27, 29, 21, 22, 17, 22, 28, 33, 26, 11, 13, 17, 15, 26, 51, 25, 29, 11, 12, 34, 35, 36, 37, 13, 16, 18, 15, 23, 24, 38, 22, 39, 19, 40, 21, 20, 41, 20, 25, 42, 43, 44, 45, 46, 47, 48, 49, 50, 27, 28, 52, 30, 31, 32, 53, 54, 55, 56, 33, 57, 58 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 15, above 8, top 14, bottom 22, below 39, 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 }, conformers { { x { { 2, 10, 0 }, { 87268, 10, -4 }, { 67698, 10, -4 }, { 103732, 10, -4 }, { 130256, 10, -4 }, { 106373, 10, -4 }, { 7127, 10, -3 }, { 109945, 10, -4 }, { 34782, 10, -4 }, { 7127, 10, -3 }, { 77106, 10, -4 }, { 61808, 10, -4 }, { 61808, 10, -4 }, { 93481, 10, -4 }, { 10016, 10, -3 }, { 53147, 10, -4 }, { 74376, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 84161, 10, -4 }, { 97053, 10, -4 }, { 96588, 10, -4 }, { 83696, 10, -4 }, { 35827, 10, -4 }, { 113051, 10, -4 }, { 26691, 10, -4 }, { 122836, 10, -4 }, { 25, 10, -1 }, { 12692, 10, -3 }, { 20933, 10, -4 }, { 136863, 10, -4 }, { 138925, 10, -4 }, { 76644, 10, -4 }, { 68759, 10, -4 }, { 81714, 10, -4 }, { 81714, 10, -4 }, { 91555, 10, -4 }, { 1043, 10, -2 }, { 53147, 10, -4 }, { 53147, 10, -4 }, { 39118, 10, -4 }, { 903, 10, -2 }, { 84367, 10, -4 }, { 90695, 10, -4 }, { 98514, 10, -4 }, { 102481, 10, -4 }, { 84975, 10, -4 }, { 7763, 10, -3 }, { 82418, 10, -4 }, { 114085, 10, -4 }, { 25402, 10, -4 }, { 123829, 10, -4 }, { 26597, 10, -4 }, { 18411, 10, -4 }, { 15269, 10, -4 }, { 14102, 10, -3 }, { 144585, 10, -4 } }, y { { 29507, 10, -4 }, { -12977, 10, -4 }, { -8853, 10, -4 }, { -7596, 10, -4 }, { -3147, 10, -3 }, { -43555, 10, -4 }, { 8095, 10, -4 }, { -26607, 10, -4 }, { 36088, 10, -4 }, { 2419, 10, -3 }, { 16143, 10, -4 }, { 21143, 10, -4 }, { 11143, 10, -4 }, { -31988, 10, -4 }, { -24545, 10, -4 }, { 26143, 10, -4 }, { -141, 10, -3 }, { 6143, 10, -4 }, { 21143, 10, -4 }, { 11143, 10, -4 }, { -3472, 10, -4 }, { -15039, 10, -4 }, { -41493, 10, -4 }, { -29925, 10, -4 }, { 26143, 10, -4 }, { -36112, 10, -4 }, { 22075, 10, -4 }, { -38174, 10, -4 }, { 38167, 10, -4 }, { -47302, 10, -4 }, { 47302, 10, -4 }, { -4624, 10, -3 }, { -36455, 10, -4 }, { 27282, 10, -4 }, { 29859, 10, -4 }, { 11995, 10, -4 }, { 2029, 10, -3 }, { -26094, 10, -4 }, { -1993, 10, -3 }, { 32343, 10, -4 }, { -57, 10, -4 }, { 8043, 10, -4 }, { -2598, 10, -4 }, { 2725, 10, -4 }, { -43419, 10, -4 }, { -47386, 10, -4 }, { -39567, 10, -4 }, { -23859, 10, -4 }, { -28647, 10, -4 }, { -35992, 10, -4 }, { -21992, 10, -4 }, { 16011, 10, -4 }, { -52677, 10, -4 }, { 49824, 10, -4 }, { 52966, 10, -4 }, { 44781, 10, -4 }, { -5084, 10, -3 }, { -33923, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 9, 9, 12, 12, 13, 15, 16, 18, 19, 25, 28, 30, 32 }, aid2 { 27, 29, 28, 33, 25, 29, 13, 16, 18, 8, 19, 20, 20, 27, 30, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 735, 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 '00000371E07B3800400000000000000000000000000162C480003000 0000000000005801F000001E04100000000D2CE5DE06B2CD93C81448AC03ADF2DC0282F8A0652A 380888B5FE6CD80E26B2E4B5BF873928E4D611F8E9879897C20E08000200000200001000040000 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-[5-(2-methylthiazol-4-yl)indolin-1-yl]-2-oxo-ethyl] (2S)-2-(furan-2-carbonylamino)-3-methyl-butanoate" }, { 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 "(2S)-2-[[2-furanyl(oxo)methyl]amino]-3-methylbutanoic acid [2-[5-(2-methyl-4-thiazolyl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 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-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2 -oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate" }, { 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-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2 -oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate" }, { 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-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2 -oxidanylidene-ethyl] (2S)-2-(furan-2-ylcarbonylamino)-3-methyl-butanoate" }, { 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 "(2S)-2-(2-furoylamino)-3-methyl-butyric acid [2-keto-2-[5-(2-methylthiazol-4-yl)indolin-1-yl]ethyl] 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/C24H25N3O5S/c1-14(2)22(26-23(29)20-5-4-10-31-20)2 4(30)32-12-21(28)27-9-8-17-11-16(6-7-19(17)27)18-13-33-15(3)25-18/h4-7,10-11,1 3-14,22H,8-9,12H2,1-3H3,(H,26,29)/t22-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CTCHLFMKFZAVSU-QFIPXVFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "467.15149208" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)COC(=O)C(C(C)C)NC(=O) C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)COC(=O)[C@H](C(C)C)NC (=O)C4=CC=CO4" }, { 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 "467.15149208" } }, count { heavy-atom 33, 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 } } }