PC-Compounds ::= { { id { id cid 443391 }, 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 { f, f, f, o, o, n, 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, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 20, 20, 20, 18, 25, 26, 12, 13, 18, 18, 21, 41, 23, 25, 27, 31, 11, 12, 32, 33, 13, 14, 34, 35, 15, 16, 36, 17, 37, 17, 19, 20, 38, 39, 40, 22, 23, 24, 42, 43, 25, 44, 27, 28, 29, 30, 45, 46, 47, 48, 31, 49, 50 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2366, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 60531, 10, -4 }, { 89421, 10, -4 }, { 64103, 10, -4 }, { 76995, 10, -4 }, { 7653, 10, -3 }, { 112098, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 6721, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80102, 10, -4 }, { 89887, 10, -4 }, { 73423, 10, -4 }, { 92993, 10, -4 }, { 86315, 10, -4 }, { 99206, 10, -4 }, { 102313, 10, -4 }, { 105885, 10, -4 }, { 95635, 10, -4 }, { 11567, 10, -3 }, { 118777, 10, -4 }, { 69477, 10, -4 }, { 61593, 10, -4 }, { 74548, 10, -4 }, { 74548, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 81136, 10, -4 }, { 94027, 10, -4 }, { 67356, 10, -4 }, { 9906, 10, -3 }, { 103959, 10, -4 }, { 9102, 10, -3 }, { 91494, 10, -4 }, { 100249, 10, -4 }, { 119811, 10, -4 }, { 124843, 10, -4 } }, y { { 31983, 10, -4 }, { 18323, 10, -4 }, { 14663, 10, -4 }, { 8327, 10, -4 }, { -24313, 10, -4 }, { 25276, 10, -4 }, { 13708, 10, -4 }, { -12745, 10, -4 }, { -37942, 10, -4 }, { 4137, 10, -3 }, { 38323, 10, -4 }, { 33323, 10, -4 }, { 28323, 10, -4 }, { 43323, 10, -4 }, { 23323, 10, -4 }, { 38323, 10, -4 }, { 28323, 10, -4 }, { 1577, 10, -3 }, { 43323, 10, -4 }, { 23323, 10, -4 }, { 4203, 10, -4 }, { 2141, 10, -4 }, { -324, 10, -3 }, { -7364, 10, -4 }, { -14807, 10, -4 }, { -26375, 10, -4 }, { -3588, 10, -3 }, { -18932, 10, -4 }, { -43323, 10, -4 }, { -20994, 10, -4 }, { -30499, 10, -4 }, { 44462, 10, -4 }, { 47039, 10, -4 }, { 29176, 10, -4 }, { 3747, 10, -3 }, { 49523, 10, -4 }, { 17123, 10, -4 }, { 48692, 10, -4 }, { 46423, 10, -4 }, { 37954, 10, -4 }, { 18323, 10, -4 }, { 6756, 10, -4 }, { -1961, 10, -4 }, { -8643, 10, -4 }, { -13038, 10, -4 }, { -39182, 10, -4 }, { -47938, 10, -4 }, { -47464, 10, -4 }, { -16379, 10, -4 }, { -31778, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 11, 13, 14, 15, 16, 21, 21, 22, 24, 26, 26, 28, 30 }, aid2 { 23, 25, 27, 31, 13, 14, 15, 16, 17, 17, 22, 23, 24, 25, 27, 28, 30, 31 } } } } } }, 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 { 634, 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 3 }, { 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 '00000371E07BB1800000000000000000000000000001600000003C58 8000000000005801F000001F00100000000C0CC19E143FC693C81400A803346754048288203172 2008D8203F7C988E66E2C4B19B9F3828ECD613D8E827B090C00EC8000240001200009000048000 240000000000000000'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 "5-methyl-N-[6-[(2-methyl-3-pyridyl)oxy]-3-pyridyl]-6-(trif luoromethyl)indoline-1-carboxamide" }, { 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 "5-methyl-N-[6-[(2-methyl-3-pyridinyl)oxy]-3-pyridinyl]-6-( trifluoromethyl)-2,3-dihydroindole-1-carboxamide" }, { 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 "5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl ]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide" }, { 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 "5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-6-(tr ifluoromethyl)-2,3-dihydroindole-1-carboxamide" }, { 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 "5-methyl-N-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-6-(tr ifluoromethyl)-2,3-dihydroindole-1-carboxamide" }, { 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 "5-methyl-N-[6-[(2-methyl-3-pyridyl)oxy]-3-pyridyl]-6-(trif luoromethyl)indoline-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22 (23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9 H2,1-2H3,(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZETBBVYSBABLHL-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 "428.14601035" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H19F3N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "428.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC =C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC2=C(C=C1C(F)(F)F)N(CC2)C(=O)NC3=CN=C(C=C3)OC4=C(N=CC =C4)C" }, { 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 { 674, 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 "428.14601035" } }, 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 2 } } }