PC-Compounds ::= { { id { id cid 56444531 }, 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 }, 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, 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, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 21, 21, 21, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 22, 25, 31, 31, 16, 20, 26, 31, 11, 13, 16, 20, 22, 44, 22, 23, 11, 12, 32, 33, 34, 35, 13, 14, 15, 17, 36, 18, 37, 19, 18, 20, 38, 21, 39, 40, 41, 42, 43, 24, 25, 26, 27, 45, 28, 29, 46, 30, 47, 30, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, 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, 48, 49, 50 }, conformers { { x { { 39771, 10, -4 }, { 65659, 10, -4 }, { 51646, 10, -4 }, { 98098, 10, -4 }, { 66227, 10, -4 }, { 49836, 10, -4 }, { 10167, 10, -3 }, { 57567, 10, -4 }, { 47861, 10, -4 }, { 10167, 10, -3 }, { 107506, 10, -4 }, { 92208, 10, -4 }, { 92208, 10, -4 }, { 83548, 10, -4 }, { 83548, 10, -4 }, { 104777, 10, -4 }, { 74888, 10, -4 }, { 74888, 10, -4 }, { 114562, 10, -4 }, { 66227, 10, -4 }, { 117668, 10, -4 }, { 48907, 10, -4 }, { 3808, 10, -3 }, { 34013, 10, -4 }, { 3308, 10, -3 }, { 3989, 10, -3 }, { 24067, 10, -4 }, { 35823, 10, -4 }, { 2, 10, 0 }, { 25878, 10, -4 }, { 55714, 10, -4 }, { 107044, 10, -4 }, { 9916, 10, -3 }, { 112115, 10, -4 }, { 112115, 10, -4 }, { 83548, 10, -4 }, { 83548, 10, -4 }, { 69518, 10, -4 }, { 1207, 10, -2 }, { 114768, 10, -4 }, { 111775, 10, -4 }, { 119595, 10, -4 }, { 123562, 10, -4 }, { 57567, 10, -4 }, { 26914, 10, -4 }, { 20423, 10, -4 }, { 39467, 10, -4 }, { 13834, 10, -4 }, { 23356, 10, -4 }, { 58235, 10, -4 } }, y { { -7223, 10, -4 }, { 32094, 10, -4 }, { 42275, 10, -4 }, { -38151, 10, -4 }, { 6845, 10, -4 }, { 2505, 10, -3 }, { -21202, 10, -4 }, { -8155, 10, -4 }, { 679, 10, -3 }, { -5108, 10, -4 }, { -13155, 10, -4 }, { -8155, 10, -4 }, { -18155, 10, -4 }, { -3155, 10, -4 }, { -23155, 10, -4 }, { -30708, 10, -4 }, { -8155, 10, -4 }, { -18155, 10, -4 }, { -3277, 10, -3 }, { -3155, 10, -4 }, { -42275, 10, -4 }, { -3155, 10, -4 }, { 8869, 10, -4 }, { 18005, 10, -4 }, { 209, 10, -4 }, { 26095, 10, -4 }, { 1905, 10, -3 }, { 3523, 10, -3 }, { 28185, 10, -4 }, { 36276, 10, -4 }, { 3314, 10, -3 }, { -2016, 10, -4 }, { 561, 10, -4 }, { -17302, 10, -4 }, { -9008, 10, -4 }, { 3045, 10, -4 }, { -29355, 10, -4 }, { -21255, 10, -4 }, { -31896, 10, -4 }, { -26573, 10, -4 }, { -44201, 10, -4 }, { -48168, 10, -4 }, { -40349, 10, -4 }, { -14355, 10, -4 }, { -439, 10, -4 }, { 14034, 10, -4 }, { 40246, 10, -4 }, { 28833, 10, -4 }, { 4194, 10, -3 }, { 27476, 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, 12, 12, 13, 14, 15, 17, 23, 24, 24, 26, 27, 28, 29 }, aid2 { 22, 25, 22, 23, 13, 14, 15, 17, 18, 18, 25, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 656, 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 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 "2021.05.07" }, value binary '00000371E07B3180400000000000000000000000000162C000003060 0000000000005801D000001F04100000000C0CC5DE16B3D793C81408AC032572740082F8A9652A 390988353E6CD88C26B2E4BD9B8431286EC713C8E9A798C9E09E08000200000A00001000040000 140000000000000000'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-(difluoromethoxy)phenyl]thiazol-2-yl]-1-propanoyl- indoline-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-[4-[2-(difluoromethoxy)phenyl]-2-thiazolyl]-1-(1-oxoprop yl)-2,3-dihydroindole-5-carboxamide" }, { 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-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]- 1-propanoyl-2,3-dihydroindole-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-[4-[2-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1-propa noyl-2,3-dihydroindole-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-[4-[2-[bis(fluoranyl)methoxy]phenyl]-1,3-thiazol-2-yl]-1 -propanoyl-2,3-dihydroindole-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-[4-[2-(difluoromethoxy)phenyl]thiazol-2-yl]-1-propionyl- indoline-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/C22H19F2N3O3S/c1-2-19(28)27-10-9-13-11-14(7-8-17( 13)27)20(29)26-22-25-16(12-31-22)15-5-3-4-6-18(15)30-21(23)24/h3-8,11-12,21H,2 ,9-10H2,1H3,(H,25,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HMFUCFFBFQFOMH-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 "443.11151897" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H19F2N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CCC2=C1C=CC(=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 "2021.05.07" }, value sval "CCC(=O)N1CCC2=C1C=CC(=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 "2021.05.07" }, value fval { 998, 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 "443.11151897" } }, 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 } } }