PC-Compounds ::= { { id { id cid 56697499 }, 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 }, element { s, f, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 17, 18, 24, 16, 26, 33, 28, 32, 34, 10, 16, 17, 17, 20, 34, 59, 60, 11, 12, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 15, 42, 43, 44, 45, 18, 19, 21, 46, 24, 25, 22, 23, 26, 47, 27, 48, 29, 30, 49, 28, 28, 50, 31, 51, 31, 52, 53, 34, 54, 55, 56, 57, 58 }, order { single, single, single, double, single, single, single, single, double, 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, double, single, single, single, double, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 1, lbottom 16, right 19, rtop 21, rbottom 46, parity same, 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 }, conformers { { x { { 63776, 10, -4 }, { 68657, 10, -4 }, { 48255, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 65468, 10, -4 }, { 80413, 10, -4 }, { 63301, 10, -4 }, { 69535, 10, -4 }, { 7948, 10, -3 }, { 63657, 10, -4 }, { 83548, 10, -4 }, { 67725, 10, -4 }, { 7767, 10, -3 }, { 55686, 10, -4 }, { 70468, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 8448, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 78602, 10, -4 }, { 94426, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 8267, 10, -3 }, { 98493, 10, -4 }, { 92615, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 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 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 9807, 10, -3 }, { 6001, 10, -3 }, { 79026, 10, -4 }, { 104659, 10, -4 }, { 95137, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 63301, 10, -4 }, { 68671, 10, -4 } }, y { { 11817, 10, -4 }, { 2023, 10, -4 }, { 32521, 10, -4 }, { -19115, 10, -4 }, { -29115, 10, -4 }, { -49115, 10, -4 }, { 27909, 10, -4 }, { 18203, 10, -4 }, { -49115, 10, -4 }, { 37044, 10, -4 }, { 3809, 10, -3 }, { 45135, 10, -4 }, { 47225, 10, -4 }, { 5427, 10, -3 }, { 55315, 10, -4 }, { 2583, 10, -3 }, { 19249, 10, -4 }, { 15885, 10, -4 }, { 10885, 10, -4 }, { 9068, 10, -4 }, { 885, 10, -4 }, { -4115, 10, -4 }, { -4115, 10, -4 }, { 978, 10, -4 }, { 8023, 10, -4 }, { -14115, 10, -4 }, { -14115, 10, -4 }, { -19115, 10, -4 }, { -8158, 10, -4 }, { -1113, 10, -4 }, { -9203, 10, -4 }, { -34115, 10, -4 }, { -14115, 10, -4 }, { -44115, 10, -4 }, { 36396, 10, -4 }, { 31905, 10, -4 }, { 3659, 10, -3 }, { 48602, 10, -4 }, { 40675, 10, -4 }, { 43758, 10, -4 }, { 51685, 10, -4 }, { 60455, 10, -4 }, { 5577, 10, -3 }, { 58033, 10, -4 }, { 61275, 10, -4 }, { 13985, 10, -4 }, { -1015, 10, -4 }, { -1015, 10, -4 }, { 13039, 10, -4 }, { -17215, 10, -4 }, { -13174, 10, -4 }, { -1761, 10, -4 }, { -14867, 10, -4 }, { -35192, 10, -4 }, { -28289, 10, -4 }, { -8746, 10, -4 }, { -11015, 10, -4 }, { -19485, 10, -4 }, { -55315, 10, -4 }, { -46015, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 29, 30 }, aid2 { 24, 25, 22, 23, 26, 27, 29, 30, 28, 28, 31, 31 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 801, 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 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 '00000371E07B39004000000000000000000000000001600000003060 C0000000000000014000001F04100000000C2CE1D80E33C683400408A802255274028218016022 100988004EECC80F262284B99F873822E4D6118AE98790C0100E20000100000040004000020000 008000000000000000'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-[(Z)-[3-cyclohexyl-2-(2-fluorophenyl)imino-4-oxo-thia zolidin-5-ylidene]methyl]-2-methoxy-phenoxy]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-[(Z)-[3-cyclohexyl-2-(2-fluorophenyl)imino-4-oxo-5-th iazolidinylidene]methyl]-2-methoxyphenoxy]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-[(Z)-[3-cyclohexyl-2-(2-fluorophenyl)imino-4-o xo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]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-[(Z)-[3-cyclohexyl-2-(2-fluorophenyl)imino-4-oxo-1,3- thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]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-[(Z)-[3-cyclohexyl-2-(2-fluorophenyl)imino-4-oxidanyl idene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]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-[(Z)-[3-cyclohexyl-2-(2-fluorophenyl)imino-4-keto-thi azolidin-5-ylidene]methyl]-2-methoxy-phenoxy]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/C25H26FN3O4S/c1-32-21-13-16(11-12-20(21)33-15-23( 27)30)14-22-24(31)29(17-7-3-2-4-8-17)25(34-22)28-19-10-6-5-9-18(19)26/h5-6,9-1 4,17H,2-4,7-8,15H2,1H3,(H2,27,30)/b22-14-,28-25?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AQMDQZAVQTWQQR-JHKOBTARSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.16280565" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26FN3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)C=C2C(=O)N(C(=NC3=CC=CC=C3F)S2)C4CCCCC4)OC C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=CC(=C1)/C=C\2/C(=O)N(C(=NC3=CC=CC=C3F)S2)C4CCCCC4 )OCC(=O)N" }, { 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 { 12, 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 "483.16280565" } }, count { heavy-atom 34, 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 } } }