PC-Compounds ::= { { id { id cid 49795102 }, 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 }, element { cl, cl, s, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26 }, aid2 { 25, 27, 11, 13, 20, 13, 15, 9, 10, 13, 15, 16, 35, 12, 28, 29, 11, 14, 15, 17, 18, 30, 31, 32, 19, 33, 34, 20, 36, 21, 37, 22, 23, 24, 24, 38, 25, 39, 26, 40, 41, 27, 27, 42 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 63776, 10, -4 }, { 101181, 10, -4 }, { 80413, 10, -4 }, { 3732, 10, -3 }, { 65468, 10, -4 }, { 45981, 10, -4 }, { 69535, 10, -4 }, { 55686, 10, -4 }, { 54641, 10, -4 }, { 7948, 10, -3 }, { 70468, 10, -4 }, { 48255, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 85358, 10, -4 }, { 83548, 10, -4 }, { 3732, 10, -3 }, { 95303, 10, -4 }, { 93493, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 99371, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 69968, 10, -4 }, { 63519, 10, -4 }, { 52404, 10, -4 }, { 43647, 10, -4 }, { 44106, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 82836, 10, -4 }, { 79904, 10, -4 }, { 96015, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 105537, 10, -4 }, { 5135, 10, -3 } }, y { { -36193, 10, -4 }, { -46193, 10, -4 }, { 974, 10, -3 }, { 20877, 10, -4 }, { 16126, 10, -4 }, { 13807, 10, -4 }, { 25831, 10, -4 }, { -1193, 10, -4 }, { 34967, 10, -4 }, { 23752, 10, -4 }, { 13807, 10, -4 }, { 36012, 10, -4 }, { 17171, 10, -4 }, { 30444, 10, -4 }, { 8807, 10, -4 }, { -6193, 10, -4 }, { 27922, 10, -4 }, { 45148, 10, -4 }, { -16193, 10, -4 }, { 28967, 10, -4 }, { 46193, 10, -4 }, { -21193, 10, -4 }, { -21193, 10, -4 }, { 38103, 10, -4 }, { -31193, 10, -4 }, { -31193, 10, -4 }, { -36193, 10, -4 }, { 41152, 10, -4 }, { 36467, 10, -4 }, { 35051, 10, -4 }, { 34592, 10, -4 }, { 25836, 10, -4 }, { -367, 10, -4 }, { -727, 10, -3 }, { -4293, 10, -4 }, { 22258, 10, -4 }, { 50164, 10, -4 }, { 51857, 10, -4 }, { -18093, 10, -4 }, { -18093, 10, -4 }, { 38751, 10, -4 }, { -34293, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 7, 7, 10, 12, 12, 17, 18, 19, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 11, 13, 10, 13, 11, 17, 18, 20, 21, 22, 23, 24, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 619, 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 4 }, { 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 5 }, { 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 '00000371C07B31004600000000000000000000000001000000003060 00000000000000014000001F06100000000C0AC1D82C320083C000088802255250008200006005 10088AC00806C80820228193118420086086008889471080000E04000020000000040800004000 000008000000000000'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-[(3,4-dichlorophenyl)methyl]-3-[(3-fluorophenyl)methyl]- 4-methyl-2-oxo-thiazole-5-carboxamide" }, { 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-[(3,4-dichlorophenyl)methyl]-3-[(3-fluorophenyl)methyl]- 4-methyl-2-oxo-5-thiazolecarboxamide" }, { 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-[(3,4-dichlorophenyl)methyl]-3-[(3-fluorophenyl)m ethyl]-4-methyl-2-oxo-1,3-thiazole-5-carboxamide" }, { 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-[(3,4-dichlorophenyl)methyl]-3-[(3-fluorophenyl)methyl]- 4-methyl-2-oxo-1,3-thiazole-5-carboxamide" }, { 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-[(3,4-dichlorophenyl)methyl]-3-[(3-fluorophenyl)methyl]- 4-methyl-2-oxidanylidene-1,3-thiazole-5-carboxamide" }, { 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-(3,4-dichlorobenzyl)-3-(3-fluorobenzyl)-2-keto-4-methyl- 4-thiazoline-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H15Cl2FN2O2S/c1-11-17(18(25)23-9-12-5-6-15(20) 16(21)8-12)27-19(26)24(11)10-13-3-2-4-14(22)7-13/h2-8H,9-10H2,1H3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SMVJCZQOGDLTKW-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 { 46, 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 "424.0215324" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H15Cl2FN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=O)N1CC2=CC(=CC=C2)F)C(=O)NCC3=CC(=C(C=C3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=O)N1CC2=CC(=CC=C2)F)C(=O)NCC3=CC(=C(C=C3)Cl)Cl" }, { 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 { 747, 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 "424.0215324" } }, 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 } } }