PC-Compounds ::= { { id { id cid 46903283 }, 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 }, element { 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, 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, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40 }, aid2 { 38, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 34, 68, 35, 69, 36, 37, 35, 70, 34, 71, 73, 72, 38, 75, 39, 76, 40, 40, 77, 78 }, order { 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 } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 8, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 47, 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 }, conformers { { x { { 121166, 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 }, { 2, 10, 0 }, { 34614, 10, -4 }, { 43635, 10, -4 }, { 2422, 10, -3 }, { 107425, 10, -4 }, { 109685, 10, -4 }, { 117339, 10, -4 }, { 1196, 10, -2 }, { 123427, 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 }, { 23683, 10, -4 }, { 29362, 10, -4 }, { 5802, 10, -3 }, { 37119, 10, -4 }, { 13836, 10, -4 }, { 29233, 10, -4 }, { 20599, 10, -4 }, { 43659, 10, -4 }, { 92762, 10, -4 }, { 10365, 10, -3 }, { 107313, 10, -4 }, { 123374, 10, -4 }, { 129574, 10, -4 } }, y { { 43056, 10, -4 }, { 2185, 10, -4 }, { -9404, 10, -4 }, { -41452, 10, -4 }, { -19545, 10, -4 }, { 12729, 10, -4 }, { -31193, 10, -4 }, { -4886, 10, -4 }, { 2185, 10, -4 }, { -14545, 10, -4 }, { 11424, 10, -4 }, { -29204, 10, -4 }, { -2298, 10, -4 }, { -21475, 10, -4 }, { -16475, 10, -4 }, { -16475, 10, -4 }, { -6475, 10, -4 }, { -6475, 10, -4 }, { -23146, 10, -4 }, { -1475, 10, -4 }, { -32224, 10, -4 }, { -31792, 10, -4 }, { -36275, 10, -4 }, { 21968, 10, -4 }, { 4796, 10, -4 }, { -38636, 10, -4 }, { -1406, 10, -4 }, { -21914, 10, -4 }, { 894, 10, -3 }, { -40699, 10, -4 }, { 23274, 10, -4 }, { -30249, 10, -4 }, { 901, 10, -3 }, { 14218, 10, -4 }, { -39705, 10, -4 }, { 32512, 10, -4 }, { 1534, 10, -3 }, { 33818, 10, -4 }, { 16645, 10, -4 }, { 25884, 10, -4 }, { 1103, 10, -4 }, { 734, 10, -3 }, { -20534, 10, -4 }, { -14545, 10, -4 }, { 17618, 10, -4 }, { 12766, 10, -4 }, { -276, 10, -2 }, { -8286, 10, -4 }, { -693, 10, -4 }, { 3691, 10, -4 }, { -11844, 10, -4 }, { -9575, 10, -4 }, { -31252, 10, -4 }, { -25616, 10, -4 }, { -31891, 10, -4 }, { -40659, 10, -4 }, { -40659, 10, -4 }, { 28162, 10, -4 }, { 2331, 10, -3 }, { 1022, 10, -4 }, { -123, 10, -4 }, { 857, 10, -3 }, { -42777, 10, -4 }, { -43251, 10, -4 }, { -34495, 10, -4 }, { -16223, 10, -4 }, { -4568, 10, -4 }, { 11978, 10, -4 }, { -46331, 10, -4 }, { -29582, 10, -4 }, { 12089, 10, -4 }, { -44738, 10, -4 }, { 20418, 10, -4 }, { -43056, 10, -4 }, { 37431, 10, -4 }, { 9612, 10, -4 }, { 11726, 10, -4 }, { 26693, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 12, 14, 16, 18, 18, 19, 19, 20, 21, 27, 28, 29, 30, 31, 31, 32, 33, 36, 37, 38, 39 }, aid2 { 14, 21, 13, 11, 23, 16, 19, 20, 27, 21, 28, 29, 30, 33, 32, 34, 35, 36, 37, 35, 34, 38, 39, 40, 40 } } } } } }, 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 { 831, 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 5 }, { 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 '00000371F07F31000000000000000000000000000001600000003060 C000000000005801F400001F00000800000D3CE19E0E32C0F30C1600A803257254008280202702 2008D821B86CD80A76F2C0B5B997710866C601D8E90798D9F39E80000000001200000000000000 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 "(10R,11S)-10-[[(3-fluorophenyl)methyl-methyl-amino]methyl] -13-[(1S)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-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 "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11S)-10-[[(3-fluorophenyl)methyl-methylamino]methyl]- 13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-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 "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11S)-10-[[(3-fluorophenyl)methyl-methyl amino]methyl]-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-9-oxa-13,16 -diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,1 7,19,21-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 "(10R,11S)-10-[[(3-fluorophenyl)methyl-methylamino]methyl]- 13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-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 "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11S)-10-[[(3-fluorophenyl)methyl-methyl-amino]methyl] -11,16-dimethyl-13-[(2S)-1-oxidanylpropan-2-yl]-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 "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(10R,11S)-10-[[(3-fluorobenzyl)-methyl-amino]methyl]-13-[( 1S)-2-hydroxy-1-methyl-ethyl]-11,16-dimethyl-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 "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H38FN3O3/c1-22-17-37(23(2)20-38)33(39)32-31(28 -14-7-8-15-29(28)36(32)4)27-13-6-5-11-25(27)21-40-30(22)19-35(3)18-24-10-9-12- 26(34)16-24/h5-16,22-23,30,38H,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 "GFQKDUOYURHVMT-ZRLASMASSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "543.28972024" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H38FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "543.7" }, { 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)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) 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 "543.28972024" } }, count { heavy-atom 40, 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 } } }