PC-Compounds ::= { { id { id cid 55896691 }, 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 }, element { s, f, 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, 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, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 10, 10, 11, 13, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 9, 12, 13, 22, 26, 23, 27, 17, 11, 12, 12, 17, 34, 9, 10, 28, 29, 11, 13, 14, 15, 18, 19, 30, 31, 32, 33, 17, 20, 21, 24, 37, 24, 38, 23, 35, 22, 36, 25, 25, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 37891, 10, -4 }, { 23347, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 54071, 10, -4 }, { 45981, 10, -4 }, { 35103, 10, -4 }, { 40981, 10, -4 }, { 3917, 10, -3 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 33292, 10, -4 }, { 49116, 10, -4 }, { 56859, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3736, 10, -3 }, { 53183, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 47305, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 29963, 10, -4 }, { 30796, 10, -4 }, { 5276, 10, -3 }, { 61874, 10, -4 }, { 60503, 10, -4 }, { 51843, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 33716, 10, -4 }, { 59349, 10, -4 }, { 49827, 10, -4 }, { 3732, 10, -3 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 7935, 10, -4 }, { 41716, 10, -4 }, { -42942, 10, -4 }, { -42942, 10, -4 }, { -7942, 10, -4 }, { 7935, 10, -4 }, { -7942, 10, -4 }, { 25536, 10, -4 }, { 17446, 10, -4 }, { 34672, 10, -4 }, { 17446, 10, -4 }, { 2058, 10, -4 }, { 42762, 10, -4 }, { 35717, 10, -4 }, { 25536, 10, -4 }, { -22942, 10, -4 }, { -12942, 10, -4 }, { 51897, 10, -4 }, { 44852, 10, -4 }, { -27942, 10, -4 }, { -27942, 10, -4 }, { -37942, 10, -4 }, { -37942, 10, -4 }, { 52942, 10, -4 }, { -42942, 10, -4 }, { -52942, 10, -4 }, { -52942, 10, -4 }, { 29003, 10, -4 }, { 21076, 10, -4 }, { 30701, 10, -4 }, { 21892, 10, -4 }, { 30552, 10, -4 }, { 2918, 10, -3 }, { -11042, 10, -4 }, { -24842, 10, -4 }, { -24842, 10, -4 }, { 56913, 10, -4 }, { 455, 10, -2 }, { 58606, 10, -4 }, { -49142, 10, -4 }, { -52942, 10, -4 }, { -59142, 10, -4 }, { -52942, 10, -4 }, { -52942, 10, -4 }, { -59142, 10, -4 }, { -52942, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 9, 10, 10, 13, 14, 16, 16, 18, 19, 20, 21, 22, 23 }, aid2 { 9, 12, 11, 12, 11, 13, 14, 18, 19, 20, 21, 24, 24, 23, 22, 25, 25 } } } } } }, 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 { 486, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 '00000371E07B31004000000000000000000000000001600000003060 0000000000000001D000001F04100000000C0C81DE0A339792C81408AC032572740082F8A96528 39099815364CC88C2732E4BD1B8431286DC11748E9A7BAE89C8E00000108000000000000021000 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 "N-[5-[(2-fluorophenyl)methyl]-4-methyl-thiazol-2-yl]-3,5-d imethoxy-benzamide" }, { 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 "N-[5-[(2-fluorophenyl)methyl]-4-methyl-2-thiazolyl]-3,5-di methoxybenzamide" }, { 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 "N-[5-[(2-fluorophenyl)methyl]-4-methyl-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 "2021.10.14" }, value sval "N-[5-[(2-fluorophenyl)methyl]-4-methyl-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 "2021.10.14" }, value sval "N-[5-[(2-fluorophenyl)methyl]-4-methyl-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 "2021.10.14" }, value sval "N-[5-(2-fluorobenzyl)-4-methyl-thiazol-2-yl]-3,5-dimethoxy -benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H19FN2O3S/c1-12-18(10-13-6-4-5-7-17(13)21)27-2 0(22-12)23-19(24)14-8-15(25-2)11-16(9-14)26-3/h4-9,11H,10H2,1-3H3,(H,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YWUQVFJDOXFPIM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 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 "386.11004181" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H19FN2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC(=N1)NC(=O)C2=CC(=CC(=C2)OC)OC)CC3=CC=CC=C3F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(SC(=N1)NC(=O)C2=CC(=CC(=C2)OC)OC)CC3=CC=CC=C3F" }, { 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 { 887, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.11004181" } }, count { heavy-atom 27, 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 } } }