PC-Compounds ::= { { id { id cid 6436135 }, 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 }, element { s, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 16, 18, 17, 52, 17, 21, 11, 18, 21, 23, 50, 8, 9, 11, 30, 10, 31, 32, 10, 33, 34, 35, 36, 16, 13, 14, 15, 17, 19, 37, 38, 20, 39, 40, 21, 41, 42, 43, 22, 44, 45, 46, 47, 48, 49, 24, 51, 26, 27, 25, 53, 26, 28, 54, 29, 55, 29, 56, 57 }, order { single, single, single, single, double, double, single, double, single, single, single, single, 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, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 22, ltop 18, lbottom 51, right 24, rtop 53, rbottom 25, parity opposite, type planar } }, 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 }, conformers { { x { { 77731, 10, -4 }, { 2634, 10, -3 }, { 4366, 10, -3 }, { 5232, 10, -3 }, { 61551, 10, -4 }, { 4366, 10, -3 }, { 58763, 10, -4 }, { 60328, 10, -4 }, { 48886, 10, -4 }, { 50451, 10, -4 }, { 64641, 10, -4 }, { 35, 10, -1 }, { 25, 10, -1 }, { 45, 10, -1 }, { 35, 10, -1 }, { 74641, 10, -4 }, { 35, 10, -1 }, { 69641, 10, -4 }, { 2, 10, 0 }, { 5, 10, 0 }, { 4366, 10, -3 }, { 69641, 10, -4 }, { 5232, 10, -3 }, { 60981, 10, -4 }, { 60981, 10, -4 }, { 5232, 10, -3 }, { 60981, 10, -4 }, { 69641, 10, -4 }, { 69641, 10, -4 }, { 64792, 10, -4 }, { 66451, 10, -4 }, { 61297, 10, -4 }, { 42763, 10, -4 }, { 47916, 10, -4 }, { 5142, 10, -3 }, { 44327, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 3288, 10, -3 }, { 28894, 10, -4 }, { 78285, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 44631, 10, -4 }, { 531, 10, -2 }, { 55369, 10, -4 }, { 38291, 10, -4 }, { 7501, 10, -3 }, { 2634, 10, -3 }, { 55611, 10, -4 }, { 46951, 10, -4 }, { 60981, 10, -4 }, { 7501, 10, -3 }, { 7501, 10, -3 } }, y { { 34018, 10, -4 }, { -5686, 10, -3 }, { -5686, 10, -3 }, { -3186, 10, -3 }, { 34018, 10, -4 }, { -1686, 10, -3 }, { 51619, 10, -4 }, { 61496, 10, -4 }, { 53183, 10, -4 }, { 6306, 10, -3 }, { 43528, 10, -4 }, { -4186, 10, -3 }, { -4186, 10, -3 }, { -4186, 10, -3 }, { -3186, 10, -3 }, { 43528, 10, -4 }, { -5186, 10, -3 }, { 2814, 10, -3 }, { -332, 10, -2 }, { -5052, 10, -3 }, { -2686, 10, -3 }, { 1814, 10, -3 }, { -1186, 10, -3 }, { 1314, 10, -3 }, { 314, 10, -3 }, { -186, 10, -3 }, { -1686, 10, -3 }, { -186, 10, -3 }, { -1186, 10, -3 }, { 53066, 10, -4 }, { 60526, 10, -4 }, { 67619, 10, -4 }, { 54153, 10, -4 }, { 47059, 10, -4 }, { 69184, 10, -4 }, { 6403, 10, -3 }, { -4398, 10, -3 }, { -47966, 10, -4 }, { -39739, 10, -4 }, { -35754, 10, -4 }, { -26034, 10, -4 }, { -32936, 10, -4 }, { 48544, 10, -4 }, { -301, 10, -2 }, { -2783, 10, -3 }, { -363, 10, -2 }, { -5362, 10, -3 }, { -5589, 10, -3 }, { -4742, 10, -3 }, { -1376, 10, -3 }, { 1504, 10, -3 }, { -6306, 10, -3 }, { 1624, 10, -3 }, { 124, 10, -3 }, { -2306, 10, -3 }, { 124, 10, -3 }, { -1496, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 11, 23, 23, 25, 25, 27, 28 }, aid2 { 16, 18, 11, 18, 16, 26, 27, 26, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 601, 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 "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000006001600000003000 0000000000000001C000001E04100800000F0885DE00B2C992C81208AC0325F25C0082F0A0610A 38088815306498082032E09191846008649400E8C8073F80000F00000040000000000000008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-d iethyl-4-oxo-butanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[3-[(E)-2-(4-cyclobutyl-2-thiazolyl)ethenyl]anilino]-2,2 -diethyl-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl] anilino]-2,2-diethyl-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]anilino ]-2,2-diethyl-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl ]amino]-2,2-diethyl-4-oxidanylidene-butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[3-[(E)-2-(4-cyclobutylthiazol-2-yl)vinyl]anilino]-2,2-d iethyl-4-keto-butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-1 0-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9 ,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BZMKNPGKXJAIDV-VAWYXSNFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.18206393" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H28N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(CC)(CC(=O)NC1=CC=CC(=C1)C=CC2=NC(=CS2)C3CCC3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(CC)(CC(=O)NC1=CC=CC(=C1)/C=C/C2=NC(=CS2)C3CCC3)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.18206393" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }