PC-Compounds ::= { { id { id cid 44039214 }, 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 }, element { s, 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, 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, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 18, 20, 21, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 13, 21, 19, 22, 29, 17, 30, 18, 31, 16, 24, 16, 19, 37, 12, 19, 23, 24, 41, 14, 15, 16, 13, 22, 32, 33, 18, 34, 17, 35, 20, 20, 36, 24, 38, 39, 40, 25, 26, 27, 42, 28, 43, 29, 44, 29, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 3917, 10, -3 }, { 54071, 10, -4 }, { 47751, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 47305, 10, -4 }, { 45981, 10, -4 }, { 37891, 10, -4 }, { 31482, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 35103, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 33292, 10, -4 }, { 50981, 10, -4 }, { 35549, 10, -4 }, { 3736, 10, -3 }, { 45494, 10, -4 }, { 29672, 10, -4 }, { 49562, 10, -4 }, { 33739, 10, -4 }, { 43684, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 28152, 10, -4 }, { 28986, 10, -4 }, { 54625, 10, -4 }, { 25316, 10, -4 }, { 49139, 10, -4 }, { 23505, 10, -4 }, { 55728, 10, -4 }, { 30094, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 12878, 10, -4 }, { -13858, 10, -4 }, { 74736, 10, -4 }, { -64736, 10, -4 }, { -64736, 10, -4 }, { -29736, 10, -4 }, { 31149, 10, -4 }, { -29736, 10, -4 }, { -13858, 10, -4 }, { 38194, 10, -4 }, { -44736, 10, -4 }, { -4347, 10, -4 }, { 3743, 10, -4 }, { -49736, 10, -4 }, { -49736, 10, -4 }, { -34736, 10, -4 }, { -59736, 10, -4 }, { -59736, 10, -4 }, { -19736, 10, -4 }, { -64736, 10, -4 }, { 20968, 10, -4 }, { -4347, 10, -4 }, { 4733, 10, -3 }, { 30104, 10, -4 }, { 48375, 10, -4 }, { 5542, 10, -3 }, { 5751, 10, -3 }, { 64555, 10, -4 }, { 656, 10, -2 }, { -74736, 10, -4 }, { -74736, 10, -4 }, { 721, 10, -3 }, { -717, 10, -4 }, { -46636, 10, -4 }, { -46636, 10, -4 }, { -70936, 10, -4 }, { -32836, 10, -4 }, { 24435, 10, -4 }, { 16508, 10, -4 }, { 668, 10, -4 }, { 37546, 10, -4 }, { 43359, 10, -4 }, { 54772, 10, -4 }, { 58158, 10, -4 }, { 69571, 10, -4 }, { -74736, 10, -4 }, { -80936, 10, -4 }, { -74736, 10, -4 }, { -74736, 10, -4 }, { -80936, 10, -4 }, { -74736, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 9, 9, 11, 11, 12, 14, 15, 17, 18, 23, 23, 25, 26, 27, 28 }, aid2 { 19, 22, 12, 19, 14, 15, 22, 18, 17, 20, 20, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 583, 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 8 }, { 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 2 }, { 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 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 "2021.05.07" }, value binary '00000371E07B39006000000000000000000000000001600000003060 0000000000000001D000001F04100000000C0C85DE0AB3D792C81408AC032572740082F8A9652A 39098815166CC88C2732E4BD9B8431286DD517E8E9A7BAE81C8E00000108000000000000021000 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 "N-[4-[[2-(4-fluoroanilino)-2-oxo-ethyl]sulfanylmethyl]thia zol-2-yl]-3,5-dimethoxy-benzamide" }, { 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 "N-[4-[[[2-(4-fluoroanilino)-2-oxoethyl]thio]methyl]-2-thia zolyl]-3,5-dimethoxybenzamide" }, { 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 "N-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethy l]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide" }, { 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 "N-[4-[[2-(4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]-1,3- thiazol-2-yl]-3,5-dimethoxybenzamide" }, { 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 "N-[4-[[2-[(4-fluorophenyl)amino]-2-oxidanylidene-ethyl]sul fanylmethyl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide" }, { 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 "N-[4-[[[2-(4-fluoroanilino)-2-keto-ethyl]thio]methyl]thiaz ol-2-yl]-3,5-dimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20FN3O4S2/c1-28-17-7-13(8-18(9-17)29-2)20(27) 25-21-24-16(11-31-21)10-30-12-19(26)23-15-5-3-14(22)4-6-15/h3-9,11H,10,12H2,1- 2H3,(H,23,26)(H,24,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YVWBKGVXISOTEP-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 { 36, 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 "461.08792664" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20FN3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CSCC(=O)NC3=CC=C(C=C3)F)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1)C(=O)NC2=NC(=CS2)CSCC(=O)NC3=CC=C(C=C3)F)OC" }, { 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 { 143, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "461.08792664" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }