PC-Compounds ::= { { id { id cid 56443803 }, 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 }, element { s, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 21, 21, 21, 22, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 23, 26, 30, 30, 13, 20, 24, 30, 11, 13, 14, 20, 23, 41, 22, 23, 11, 12, 31, 32, 33, 34, 13, 35, 36, 15, 16, 18, 37, 19, 38, 18, 19, 20, 39, 40, 22, 24, 25, 26, 27, 28, 42, 43, 29, 44, 29, 45, 46, 47 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, 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 }, conformers { { x { { 68804, 10, -4 }, { 2181, 10, -3 }, { 2, 10, 0 }, { 51773, 10, -4 }, { 78034, 10, -4 }, { 35823, 10, -4 }, { 69374, 10, -4 }, { 60714, 10, -4 }, { 52623, 10, -4 }, { 74374, 10, -4 }, { 77464, 10, -4 }, { 64374, 10, -4 }, { 61284, 10, -4 }, { 69374, 10, -4 }, { 60714, 10, -4 }, { 78034, 10, -4 }, { 69374, 10, -4 }, { 60714, 10, -4 }, { 78034, 10, -4 }, { 69374, 10, -4 }, { 49836, 10, -4 }, { 55714, 10, -4 }, { 60714, 10, -4 }, { 3989, 10, -3 }, { 53903, 10, -4 }, { 65714, 10, -4 }, { 34013, 10, -4 }, { 48025, 10, -4 }, { 3808, 10, -3 }, { 25878, 10, -4 }, { 80438, 10, -4 }, { 73726, 10, -4 }, { 80564, 10, -4 }, { 83128, 10, -4 }, { 65022, 10, -4 }, { 58309, 10, -4 }, { 55344, 10, -4 }, { 83403, 10, -4 }, { 55344, 10, -4 }, { 83403, 10, -4 }, { 55344, 10, -4 }, { 60069, 10, -4 }, { 69358, 10, -4 }, { 27846, 10, -4 }, { 50547, 10, -4 }, { 34436, 10, -4 }, { 284, 10, -2 } }, y { { -2072, 10, -3 }, { -17959, 10, -4 }, { -35185, 10, -4 }, { 42946, 10, -4 }, { -4842, 10, -4 }, { -2814, 10, -3 }, { 40158, 10, -4 }, { -4842, 10, -4 }, { -2072, 10, -3 }, { 55546, 10, -4 }, { 46036, 10, -4 }, { 55546, 10, -4 }, { 46036, 10, -4 }, { 30158, 10, -4 }, { 25158, 10, -4 }, { 25158, 10, -4 }, { 10158, 10, -4 }, { 15158, 10, -4 }, { 15158, 10, -4 }, { 158, 10, -4 }, { -38321, 10, -4 }, { -3023, 10, -3 }, { -14842, 10, -4 }, { -37275, 10, -4 }, { -47456, 10, -4 }, { -3023, 10, -3 }, { -45366, 10, -4 }, { -55546, 10, -4 }, { -54501, 10, -4 }, { -27095, 10, -4 }, { 56835, 10, -4 }, { 61712, 10, -4 }, { 40666, 10, -4 }, { 48557, 10, -4 }, { 61712, 10, -4 }, { 56835, 10, -4 }, { 28258, 10, -4 }, { 28258, 10, -4 }, { 12058, 10, -4 }, { 12058, 10, -4 }, { -1742, 10, -4 }, { -48104, 10, -4 }, { -35246, 10, -4 }, { -44718, 10, -4 }, { -6121, 10, -3 }, { -59517, 10, -4 }, { -32759, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 14, 14, 15, 16, 17, 17, 21, 21, 22, 24, 25, 27, 28 }, aid2 { 23, 26, 22, 23, 15, 16, 18, 19, 18, 19, 24, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 618, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 '00000371E07B3180400000000000000000000000000162C000003060 0000000000000001D000001F04100000000C0CC5DE16B1D793C81408AC032572740082F8A9652A 390988353E6CD88C26B2E4BD9B8431286EC713C8E9A79CC9A09E08000000000800001000000000 100000000000000000'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-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-4-(2-oxopyrr olidin-1-yl)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-[4-[2-(difluoromethoxy)phenyl]-2-thiazolyl]-4-(2-oxo-1-p yrrolidinyl)benzamide" }, { 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-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]- 4-(2-oxopyrrolidin-1-yl)benzamide" }, { 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-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(2-ox opyrrolidin-1-yl)benzamide" }, { 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-[4-[2-[bis(fluoranyl)methoxy]phenyl]-1,3-thiazol-2-yl]-4 -(2-oxidanylidenepyrrolidin-1-yl)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-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-4-(2-ketopyr rolidino)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/C21H17F2N3O3S/c22-20(23)29-17-5-2-1-4-15(17)16-12 -30-21(24-16)25-19(28)13-7-9-14(10-8-13)26-11-3-6-18(26)27/h1-2,4-5,7-10,12,20 H,3,6,11H2,(H,24,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LABUVGTYEIMDQV-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 { 41, 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 "429.09586891" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H17F2N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(=O)N(C1)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F )F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(=O)N(C1)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4OC(F )F" }, { 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 { 998, 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 "429.09586891" } }, count { heavy-atom 30, 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 } } }