PC-Compounds ::= { { id { id cid 46902917 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, element { f, f, f, f, f, f, o, o, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 39, 39, 39, 40, 41, 41, 43, 44, 45, 45, 46, 46, 47, 48, 48, 48, 49, 49, 49, 50 }, aid2 { 30, 30, 30, 50, 50, 50, 32, 40, 41, 37, 48, 44, 49, 42, 51, 85, 51, 18, 19, 22, 20, 21, 23, 31, 32, 70, 36, 42, 74, 20, 52, 53, 21, 54, 55, 56, 57, 58, 59, 24, 60, 61, 25, 62, 63, 26, 27, 64, 65, 66, 28, 30, 29, 67, 31, 68, 31, 69, 33, 34, 35, 36, 71, 37, 72, 38, 38, 73, 40, 43, 45, 44, 42, 43, 75, 46, 47, 76, 47, 77, 78, 79, 80, 81, 82, 83, 84, 51 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, conformers { { x { { 122988, 10, -4 }, { 132988, 10, -4 }, { 122988, 10, -4 }, { 54479, 10, -4 }, { 50819, 10, -4 }, { 64479, 10, -4 }, { 77988, 10, -4 }, { 32152, 10, -4 }, { 82988, 10, -4 }, { 1403, 10, -3 }, { 52988, 10, -4 }, { 768, 10, -2 }, { 6814, 10, -3 }, { 107988, 10, -4 }, { 97988, 10, -4 }, { 92988, 10, -4 }, { 52988, 10, -4 }, { 97988, 10, -4 }, { 112988, 10, -4 }, { 92988, 10, -4 }, { 107988, 10, -4 }, { 112988, 10, -4 }, { 92988, 10, -4 }, { 107988, 10, -4 }, { 97988, 10, -4 }, { 112988, 10, -4 }, { 97988, 10, -4 }, { 107988, 10, -4 }, { 92988, 10, -4 }, { 122988, 10, -4 }, { 97988, 10, -4 }, { 82988, 10, -4 }, { 77988, 10, -4 }, { 67988, 10, -4 }, { 82988, 10, -4 }, { 62988, 10, -4 }, { 77988, 10, -4 }, { 67988, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 37988, 10, -4 }, { 47988, 10, -4 }, { 32152, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 92988, 10, -4 }, { 5369, 10, -4 }, { 59479, 10, -4 }, { 6814, 10, -3 }, { 92162, 10, -4 }, { 99065, 10, -4 }, { 117738, 10, -4 }, { 117738, 10, -4 }, { 88239, 10, -4 }, { 88239, 10, -4 }, { 113814, 10, -4 }, { 106912, 10, -4 }, { 117738, 10, -4 }, { 117738, 10, -4 }, { 88239, 10, -4 }, { 88239, 10, -4 }, { 103358, 10, -4 }, { 101088, 10, -4 }, { 92619, 10, -4 }, { 94888, 10, -4 }, { 111088, 10, -4 }, { 86788, 10, -4 }, { 96088, 10, -4 }, { 64888, 10, -4 }, { 89188, 10, -4 }, { 64888, 10, -4 }, { 49888, 10, -4 }, { 34078, 10, -4 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 92988, 10, -4 }, { 99188, 10, -4 }, { 92988, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 82169, 10, -4 } }, y { { 107322, 10, -4 }, { 117322, 10, -4 }, { 127322, 10, -4 }, { 1732, 10, -3 }, { 366, 10, -3 }, { 0, 10, 0 }, { 108662, 10, -4 }, { 65974, 10, -4 }, { 65361, 10, -4 }, { 54021, 10, -4 }, { 65361, 10, -4 }, { 866, 10, -3 }, { 2366, 10, -3 }, { 143303, 10, -4 }, { 160623, 10, -4 }, { 100002, 10, -4 }, { 82681, 10, -4 }, { 143303, 10, -4 }, { 151963, 10, -4 }, { 151963, 10, -4 }, { 160623, 10, -4 }, { 134643, 10, -4 }, { 169284, 10, -4 }, { 125982, 10, -4 }, { 177944, 10, -4 }, { 117322, 10, -4 }, { 125982, 10, -4 }, { 108662, 10, -4 }, { 117322, 10, -4 }, { 117322, 10, -4 }, { 108662, 10, -4 }, { 100002, 10, -4 }, { 91341, 10, -4 }, { 91341, 10, -4 }, { 82681, 10, -4 }, { 82681, 10, -4 }, { 74021, 10, -4 }, { 74021, 10, -4 }, { 79021, 10, -4 }, { 69021, 10, -4 }, { 74021, 10, -4 }, { 74021, 10, -4 }, { 82068, 10, -4 }, { 64021, 10, -4 }, { 84021, 10, -4 }, { 69021, 10, -4 }, { 79021, 10, -4 }, { 65361, 10, -4 }, { 49021, 10, -4 }, { 866, 10, -3 }, { 1366, 10, -3 }, { 141182, 10, -4 }, { 137197, 10, -4 }, { 147978, 10, -4 }, { 155948, 10, -4 }, { 155948, 10, -4 }, { 147978, 10, -4 }, { 162744, 10, -4 }, { 166729, 10, -4 }, { 130657, 10, -4 }, { 138628, 10, -4 }, { 173269, 10, -4 }, { 165298, 10, -4 }, { 174844, 10, -4 }, { 183313, 10, -4 }, { 181044, 10, -4 }, { 131352, 10, -4 }, { 103292, 10, -4 }, { 117322, 10, -4 }, { 94632, 10, -4 }, { 96711, 10, -4 }, { 82681, 10, -4 }, { 68652, 10, -4 }, { 8805, 10, -3 }, { 87961, 10, -4 }, { 90221, 10, -4 }, { 65921, 10, -4 }, { 82121, 10, -4 }, { 59161, 10, -4 }, { 65361, 10, -4 }, { 71561, 10, -4 }, { 5439, 10, -3 }, { 45921, 10, -4 }, { 43652, 10, -4 }, { 1176, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 24, 24, 26, 27, 28, 29, 33, 33, 34, 35, 36, 37, 39, 39, 39, 40, 41, 44, 45, 46 }, aid2 { 40, 41, 26, 27, 28, 29, 31, 31, 34, 35, 36, 37, 38, 38, 40, 43, 45, 44, 43, 46, 47, 47 } } } } } }, 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 { 105, 10, 1 } }, { 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 15 }, { 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 3 }, { 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 9 }, { 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 '00000371F07FB9C00000000000000000000000000001200000003C60 C100000000004801F400001F00100800000C0CC1981632CEC3C006408802A5D258028208002522 00088801CEECC80F6632C4B5BF97392AE6D419DAE987BEFFBFEE88000142001840001000028400 308000000000000000'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-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethy l)phenyl]carbamoyl]-5-methoxy-phenyl]-7-methoxy-benzofuran-2-carboxamide;2,2,2 -trifluoroacetic acid" }, { 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-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethy l)anilino]-oxomethyl]-5-methoxyphenyl]-7-methoxy-2-benzofurancarboxamide;2,2,2 -trifluoroacetic acid" }, { 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-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluo romethyl)phenyl]carbamoyl]-5-methoxyphenyl]-7-methoxy-1-benzofuran-2-carboxami de;2,2,2-trifluoroacetic acid" }, { 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-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethy l)phenyl]carbamoyl]-5-methoxyphenyl]-7-methoxy-1-benzofuran-2-carboxamide;2,2, 2-trifluoroacetic acid" }, { 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-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethy l)phenyl]carbamoyl]-5-methoxy-phenyl]-7-methoxy-1-benzofuran-2-carboxamide;2,2 ,2-tris(fluoranyl)ethanoic acid" }, { 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-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)ph enyl]carbamoyl]-5-methoxy-phenyl]-7-methoxy-coumarilamide;2,2,2-trifluoroaceti c acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H33F3N4O5.C2HF3O2/c1-4-38-10-12-39(13-11-38)19 -21-8-9-23(18-26(21)32(33,34)35)36-30(40)22-14-24(17-25(15-22)42-2)37-31(41)28 -16-20-6-5-7-27(43-3)29(20)44-28;3-2(4,5)1(6)7/h5-9,14-18H,4,10-13,19H2,1-3H3, (H,36,40)(H,37,41);(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CKTCDUHRTUPPMH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "724.23316841" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H34F6N4O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "724.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)NC(=O)C4 =CC5=C(O4)C(=CC=C5)OC)C(F)(F)F.C(=O)(C(F)(F)F)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=CC(=C3)OC)NC(=O)C4 =CC5=C(O4)C(=CC=C5)OC)C(F)(F)F.C(=O)(C(F)(F)F)O" }, { 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 { 134, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "724.23316841" } }, count { heavy-atom 51, 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 2, tautomers -1 } } }