PC-Compounds ::= { { id { id cid 60188423 }, 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 }, element { f, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42 }, aid2 { 43, 43, 43, 11, 19, 17, 24, 77, 12, 14, 17, 13, 26, 27, 16, 23, 28, 11, 12, 15, 44, 13, 45, 46, 47, 48, 49, 24, 25, 50, 51, 52, 53, 17, 18, 20, 21, 22, 54, 55, 22, 29, 23, 30, 31, 32, 56, 57, 58, 59, 60, 33, 61, 62, 63, 64, 65, 66, 67, 68, 34, 69, 35, 70, 36, 71, 37, 72, 38, 39, 36, 73, 37, 74, 75, 76, 40, 78, 41, 79, 42, 43, 42, 80, 81 }, order { single, single, single, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 15, bottom 12, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 10, bottom 13, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 25, bottom 24, below 50, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 111927, 10, -4 }, { 124993, 10, -4 }, { 130405, 10, -4 }, { 66115, 10, -4 }, { 68186, 10, -4 }, { 86774, 10, -4 }, { 71938, 10, -4 }, { 89856, 10, -4 }, { 50363, 10, -4 }, { 83186, 10, -4 }, { 76115, 10, -4 }, { 80598, 10, -4 }, { 79942, 10, -4 }, { 74526, 10, -4 }, { 92846, 10, -4 }, { 52455, 10, -4 }, { 61115, 10, -4 }, { 43795, 10, -4 }, { 61115, 10, -4 }, { 43795, 10, -4 }, { 36425, 10, -4 }, { 52455, 10, -4 }, { 40476, 10, -4 }, { 84185, 10, -4 }, { 67455, 10, -4 }, { 93683, 10, -4 }, { 95944, 10, -4 }, { 57041, 10, -4 }, { 34695, 10, -4 }, { 26144, 10, -4 }, { 52616, 10, -4 }, { 34527, 10, -4 }, { 103598, 10, -4 }, { 34614, 10, -4 }, { 2, 10, 0 }, { 43635, 10, -4 }, { 2422, 10, -3 }, { 107425, 10, -4 }, { 109685, 10, -4 }, { 117339, 10, -4 }, { 1196, 10, -2 }, { 123427, 10, -4 }, { 121166, 10, -4 }, { 84791, 10, -4 }, { 72671, 10, -4 }, { 82203, 10, -4 }, { 86798, 10, -4 }, { 80212, 10, -4 }, { 73889, 10, -4 }, { 68537, 10, -4 }, { 9445, 10, -3 }, { 98834, 10, -4 }, { 91241, 10, -4 }, { 58015, 10, -4 }, { 66485, 10, -4 }, { 90362, 10, -4 }, { 84726, 10, -4 }, { 63071, 10, -4 }, { 63071, 10, -4 }, { 71839, 10, -4 }, { 93954, 10, -4 }, { 8763, 10, -3 }, { 91025, 10, -4 }, { 99718, 10, -4 }, { 100863, 10, -4 }, { 52427, 10, -4 }, { 61182, 10, -4 }, { 61656, 10, -4 }, { 29362, 10, -4 }, { 23683, 10, -4 }, { 5802, 10, -3 }, { 37119, 10, -4 }, { 29233, 10, -4 }, { 13836, 10, -4 }, { 43659, 10, -4 }, { 20599, 10, -4 }, { 92762, 10, -4 }, { 10365, 10, -3 }, { 107313, 10, -4 }, { 123374, 10, -4 }, { 129574, 10, -4 } }, y { { 42264, 10, -4 }, { 47676, 10, -4 }, { 3461, 10, -3 }, { -2434, 10, -4 }, { -14023, 10, -4 }, { -46071, 10, -4 }, { -24164, 10, -4 }, { 811, 10, -3 }, { -35812, 10, -4 }, { -9505, 10, -4 }, { -2434, 10, -4 }, { -19164, 10, -4 }, { 6805, 10, -4 }, { -33824, 10, -4 }, { -6917, 10, -4 }, { -26094, 10, -4 }, { -21094, 10, -4 }, { -21094, 10, -4 }, { -11094, 10, -4 }, { -11094, 10, -4 }, { -27765, 10, -4 }, { -6094, 10, -4 }, { -36843, 10, -4 }, { -36412, 10, -4 }, { -40895, 10, -4 }, { 17349, 10, -4 }, { 176, 10, -4 }, { -43256, 10, -4 }, { -6026, 10, -4 }, { -26533, 10, -4 }, { 4321, 10, -4 }, { -45318, 10, -4 }, { 18654, 10, -4 }, { 439, 10, -3 }, { -34868, 10, -4 }, { 9598, 10, -4 }, { -44324, 10, -4 }, { 27893, 10, -4 }, { 10721, 10, -4 }, { 29198, 10, -4 }, { 12026, 10, -4 }, { 21265, 10, -4 }, { 38437, 10, -4 }, { -3516, 10, -4 }, { 2721, 10, -4 }, { -25153, 10, -4 }, { -19164, 10, -4 }, { 12999, 10, -4 }, { 8147, 10, -4 }, { -32219, 10, -4 }, { -12906, 10, -4 }, { -5312, 10, -4 }, { -928, 10, -4 }, { -16464, 10, -4 }, { -14194, 10, -4 }, { -35871, 10, -4 }, { -30235, 10, -4 }, { -36511, 10, -4 }, { -45279, 10, -4 }, { -45279, 10, -4 }, { 23543, 10, -4 }, { 18691, 10, -4 }, { -3598, 10, -4 }, { -4742, 10, -4 }, { 3951, 10, -4 }, { -47396, 10, -4 }, { -4787, 10, -3 }, { -39115, 10, -4 }, { -9188, 10, -4 }, { -20842, 10, -4 }, { 7358, 10, -4 }, { -5095, 10, -3 }, { 7469, 10, -4 }, { -34202, 10, -4 }, { 15798, 10, -4 }, { -49357, 10, -4 }, { -47676, 10, -4 }, { 32812, 10, -4 }, { 4992, 10, -4 }, { 7107, 10, -4 }, { 22074, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 11, 14, 16, 18, 20, 20, 21, 21, 22, 23, 29, 30, 31, 32, 33, 33, 34, 35, 38, 39, 40, 41 }, aid2 { 16, 23, 15, 13, 25, 18, 21, 22, 29, 23, 30, 31, 32, 34, 35, 36, 37, 38, 39, 36, 37, 40, 41, 42, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 921, 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 '00000371F07F31800000000000000000000000000001600000003060 C000000000005801F400001F00000800000D3CE19E1632C0F30C1600A803257254008280202702 2008D821B86CD80A76F2C0B5B997710866C601D8E90798D9F39E80000200001200000000040000 240000000000000000'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 "(10S,11S)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy l-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-dia zatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one" }, { 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 "(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-10 -[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazate tracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one" }, { 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 "(10S,11S)-13-[(2S)-1-hydroxypropan-2- yl]-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl ]-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa- 1(15),2,4,6,17,19,21-heptaen-14-one" }, { 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 "(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-10 -[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-9-oxa-13,16-diazate tracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one" }, { 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 "(10S,11S)-11,16-dimethyl-10-[[methyl-[[3-(trifluoromethyl) phenyl]methyl]amino]methyl]-13-[(2S)-1-oxidanylpropan-2-yl]-9-oxa-13,16-diazat etracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one" }, { 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 "(10S,11S)-13-[(1S)-2-hydroxy-1-methyl-ethyl]-11,16-dimethy l-10-[[methyl-[3-(trifluoromethyl)benzyl]amino]methyl]-9-oxa-13,16-diazatetrac yclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-14-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H38F3N3O3/c1-22-17-40(23(2)20-41)33(42)32-31(2 8-14-7-8-15-29(28)39(32)4)27-13-6-5-11-25(27)21-43-30(22)19-38(3)18-24-10-9-12 -26(16-24)34(35,36)37/h5-16,22-23,30,41H,17-21H2,1-4H3/t22-,23-,30+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZWEDFXZUTGJBMW-ZTNZZFSWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 59, 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 "593.28652657" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H38F3N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "593.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(C(=O)C2=C(C3=CC=CC=C3COC1CN(C)CC4=CC(=CC=C4)C(F)(F)F )C5=CC=CC=C5N2C)C(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H]1CN(C(=O)C2=C(C3=CC=CC=C3CO[C@@H]1CN(C)CC4=CC(=CC=C4 )C(F)(F)F)C5=CC=CC=C5N2C)[C@@H](C)CO" }, { 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 { 579, 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 "593.28652657" } }, count { heavy-atom 43, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }