PC-Compounds ::= { { id { id cid 5032206 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, element { s, f, 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, 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, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37 }, aid2 { 21, 23, 38, 22, 30, 31, 32, 9, 21, 22, 15, 21, 32, 33, 68, 10, 11, 39, 12, 40, 41, 13, 42, 43, 14, 44, 45, 14, 46, 47, 48, 49, 16, 17, 50, 18, 51, 52, 19, 53, 54, 20, 55, 56, 20, 57, 58, 59, 60, 23, 24, 25, 61, 26, 27, 28, 62, 29, 63, 30, 64, 30, 65, 32, 66, 67, 34, 35, 36, 69, 37, 70, 38, 71, 38, 72 }, order { single, single, single, double, single, single, double, 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, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 23, ltop 1, lbottom 22, right 24, rtop 25, rbottom 61, parity any, 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, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 63776, 10, -4 }, { 2866, 10, -3 }, { 48255, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 80413, 10, -4 }, { 2866, 10, -3 }, { 69535, 10, -4 }, { 7948, 10, -3 }, { 63657, 10, -4 }, { 83548, 10, -4 }, { 67725, 10, -4 }, { 7767, 10, -3 }, { 8448, 10, -3 }, { 78602, 10, -4 }, { 94426, 10, -4 }, { 8267, 10, -3 }, { 98493, 10, -4 }, { 92615, 10, -4 }, { 70468, 10, -4 }, { 55686, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63369, 10, -4 }, { 79048, 10, -4 }, { 85496, 10, -4 }, { 58517, 10, -4 }, { 5935, 10, -3 }, { 88688, 10, -4 }, { 87855, 10, -4 }, { 68157, 10, -4 }, { 61709, 10, -4 }, { 83242, 10, -4 }, { 75961, 10, -4 }, { 78314, 10, -4 }, { 74296, 10, -4 }, { 73462, 10, -4 }, { 100441, 10, -4 }, { 93993, 10, -4 }, { 76654, 10, -4 }, { 83102, 10, -4 }, { 1028, 10, -2 }, { 103633, 10, -4 }, { 90906, 10, -4 }, { 98188, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 } }, y { { 28717, 10, -4 }, { -72215, 10, -4 }, { 49421, 10, -4 }, { -12215, 10, -4 }, { -32215, 10, -4 }, { 44809, 10, -4 }, { 35103, 10, -4 }, { -32215, 10, -4 }, { 53944, 10, -4 }, { 5499, 10, -3 }, { 62035, 10, -4 }, { 64125, 10, -4 }, { 7117, 10, -3 }, { 72215, 10, -4 }, { 25968, 10, -4 }, { 17878, 10, -4 }, { 24923, 10, -4 }, { 8742, 10, -4 }, { 15787, 10, -4 }, { 7697, 10, -4 }, { 36149, 10, -4 }, { 4273, 10, -3 }, { 32785, 10, -4 }, { 27785, 10, -4 }, { 17785, 10, -4 }, { 12785, 10, -4 }, { 12785, 10, -4 }, { 2785, 10, -4 }, { 2785, 10, -4 }, { -2215, 10, -4 }, { -17215, 10, -4 }, { -27215, 10, -4 }, { -42215, 10, -4 }, { -47215, 10, -4 }, { -47215, 10, -4 }, { -57215, 10, -4 }, { -57215, 10, -4 }, { -62215, 10, -4 }, { 53296, 10, -4 }, { 48805, 10, -4 }, { 5349, 10, -3 }, { 65502, 10, -4 }, { 57575, 10, -4 }, { 60658, 10, -4 }, { 68585, 10, -4 }, { 77355, 10, -4 }, { 7267, 10, -3 }, { 74933, 10, -4 }, { 78175, 10, -4 }, { 26616, 10, -4 }, { 22338, 10, -4 }, { 14411, 10, -4 }, { 26423, 10, -4 }, { 31108, 10, -4 }, { 7242, 10, -4 }, { 2557, 10, -4 }, { 11327, 10, -4 }, { 19254, 10, -4 }, { 1737, 10, -4 }, { 4979, 10, -4 }, { 30885, 10, -4 }, { 15885, 10, -4 }, { 15885, 10, -4 }, { -315, 10, -4 }, { -315, 10, -4 }, { -11389, 10, -4 }, { -18292, 10, -4 }, { -29115, 10, -4 }, { -44115, 10, -4 }, { -44115, 10, -4 }, { -60315, 10, -4 }, { -60315, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 25, 25, 26, 27, 28, 29, 33, 33, 34, 35, 36, 37 }, aid2 { 24, 26, 27, 28, 29, 30, 30, 34, 35, 36, 37, 38, 38 } } } } } }, 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 { 868, 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 6 }, { 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 7 }, { 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 '00000371F07B31004000000000000000000000000001600000003060 C1800000000000014000001F04100000000C2CE1D80E31C683C00408A802255274028218016122 100988004E6CC80E2622C4B99F873828E4D611D8E98790C0000E20000000000000004000000000 000000000000000000'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-[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-thiazolidin-5- ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide" }, { 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 "2-[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-5-thiazolidiny lidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide" }, { 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-[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidi n-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide" }, { 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-[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidi n-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide" }, { 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-[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxidanylidene-1,3- thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)ethanamide" }, { 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 "2-[4-[(3-cyclohexyl-2-cyclohexylimino-4-keto-thiazolidin-5 -ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H34FN3O3S/c31-22-13-15-24(16-14-22)32-28(35)20 -37-26-17-11-21(12-18-26)19-27-29(36)34(25-9-5-2-6-10-25)30(38-27)33-23-7-3-1- 4-8-23/h11-19,23,25H,1-10,20H2,(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PYPYTEYOIOFVBE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 71, 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 "535.23049129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H34FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "535.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)N=C2N(C(=O)C(=CC3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4 )F)S2)C5CCCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(CC1)N=C2N(C(=O)C(=CC3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4 )F)S2)C5CCCCC5" }, { 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 { 963, 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 "535.23049129" } }, count { heavy-atom 38, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }