PC-Compounds ::= { { id { id cid 67195705 }, 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 }, element { f, 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, 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, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 20, 21, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 37 }, aid2 { 38, 39, 39, 39, 13, 48, 15, 50, 22, 11, 14, 16, 16, 21, 19, 22, 27, 12, 15, 40, 13, 41, 42, 14, 43, 44, 45, 46, 47, 17, 18, 49, 19, 23, 21, 22, 24, 25, 26, 51, 28, 30, 29, 31, 52, 53, 54, 55, 56, 57, 58, 59, 60, 33, 35, 32, 61, 36, 63, 34, 62, 37, 39, 38, 64, 37, 65, 66, 67, 68, 38, 69, 70 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 15, below 40, parity any, type tetrahedral }, tetrahedral { center 13, above 5, top 12, bottom 14, below 43, parity any, 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 }, conformers { { x { { 81962, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 125054, 10, -4 }, { 94975, 10, -4 }, { 55981, 10, -4 }, { 99282, 10, -4 }, { 81962, 10, -4 }, { 64641, 10, -4 }, { 100327, 10, -4 }, { 110109, 10, -4 }, { 115109, 10, -4 }, { 108417, 10, -4 }, { 92896, 10, -4 }, { 90622, 10, -4 }, { 90622, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 4732, 10, -3 }, { 73301, 10, -4 }, { 55981, 10, -4 }, { 81962, 10, -4 }, { 3866, 10, -3 }, { 4232, 10, -3 }, { 5232, 10, -3 }, { 64641, 10, -4 }, { 90622, 10, -4 }, { 3866, 10, -3 }, { 73301, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 90622, 10, -4 }, { 2134, 10, -3 }, { 99282, 10, -4 }, { 73301, 10, -4 }, { 2134, 10, -3 }, { 81962, 10, -4 }, { 3, 10, 0 }, { 94539, 10, -4 }, { 108193, 10, -4 }, { 115773, 10, -4 }, { 117331, 10, -4 }, { 113433, 10, -4 }, { 105317, 10, -4 }, { 8961, 10, -3 }, { 87147, 10, -4 }, { 128698, 10, -4 }, { 95991, 10, -4 }, { 90368, 10, -4 }, { 67932, 10, -4 }, { 36951, 10, -4 }, { 3922, 10, -3 }, { 4769, 10, -3 }, { 5769, 10, -3 }, { 5542, 10, -3 }, { 46951, 10, -4 }, { 70841, 10, -4 }, { 64641, 10, -4 }, { 58441, 10, -4 }, { 4403, 10, -3 }, { 3, 10, 0 }, { 67932, 10, -4 }, { 95991, 10, -4 }, { 1597, 10, -3 }, { 96182, 10, -4 }, { 104651, 10, -4 }, { 102382, 10, -4 }, { 67932, 10, -4 }, { 1597, 10, -3 } }, y { { 45283, 10, -4 }, { 45283, 10, -4 }, { 35283, 10, -4 }, { 35283, 10, -4 }, { -17036, 10, -4 }, { -41135, 10, -4 }, { -9717, 10, -4 }, { -14717, 10, -4 }, { -14717, 10, -4 }, { 5283, 10, -4 }, { -24662, 10, -4 }, { -26741, 10, -4 }, { -18081, 10, -4 }, { -10649, 10, -4 }, { -31353, 10, -4 }, { -9717, 10, -4 }, { 283, 10, -4 }, { 5283, 10, -4 }, { 283, 10, -4 }, { 5283, 10, -4 }, { -9717, 10, -4 }, { 283, 10, -4 }, { 15283, 10, -4 }, { 10283, 10, -4 }, { -3377, 10, -4 }, { 13944, 10, -4 }, { 15283, 10, -4 }, { 20283, 10, -4 }, { 20283, 10, -4 }, { 20283, 10, -4 }, { 5283, 10, -4 }, { 25283, 10, -4 }, { 30283, 10, -4 }, { 10283, 10, -4 }, { 15283, 10, -4 }, { 30283, 10, -4 }, { 20283, 10, -4 }, { 35283, 10, -4 }, { 35283, 10, -4 }, { -2244, 10, -3 }, { -32638, 10, -4 }, { -29263, 10, -4 }, { -12293, 10, -4 }, { -7005, 10, -4 }, { -528, 10, -3 }, { -26095, 10, -4 }, { -33676, 10, -4 }, { -22051, 10, -4 }, { 3383, 10, -4 }, { -45283, 10, -4 }, { -12817, 10, -4 }, { -277, 10, -4 }, { -8746, 10, -4 }, { -6477, 10, -4 }, { 10844, 10, -4 }, { 19313, 10, -4 }, { 17044, 10, -4 }, { 15283, 10, -4 }, { 21483, 10, -4 }, { 15283, 10, -4 }, { 23383, 10, -4 }, { -917, 10, -4 }, { 17183, 10, -4 }, { 33383, 10, -4 }, { 7183, 10, -4 }, { 9914, 10, -4 }, { 12183, 10, -4 }, { 20653, 10, -4 }, { 33383, 10, -4 }, { 23383, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 13, 16, 17, 18, 19, 23, 23, 24, 24, 28, 29, 30, 31, 32, 33, 34, 36 }, aid2 { 16, 21, 15, 5, 17, 18, 19, 21, 28, 30, 29, 31, 33, 32, 36, 34, 37, 38, 37, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 843, 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 9 }, { 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 2 }, { 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 '00000371E07B31C00000000000000000000000000001600000003C60 8000000000000001D000001F00000800000E3CE19A1E3FF093081200A802377774008280293112 2009D8213874988A7072C09D919460086E8602D8C827D898C28F80000200001000000000040000 200000000000000000'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-(4-fluoro-2-methyl-phenyl)-6-[4-hydroxy-2-(hydroxymet hyl)pyrrolidin-1-yl]-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]prop anamide" }, { 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-(4-fluoro-2-methylphenyl)-6-[4-hydroxy-2-(hydroxymeth yl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]pro panamide" }, { 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-(4-fluoro-2-methylphenyl)-6-[4-hydroxy-2-(hydr oxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromet hyl)phenyl]propanamide" }, { 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-(4-fluoro-2-methylphenyl)-6-[4-hydroxy-2-(hydroxymeth yl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]pro panamide" }, { 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-(4-fluoranyl-2-methyl-phenyl)-6-[2-(hydroxymethyl)-4- oxidanyl-pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethyl-2-[3-(trifluoromethyl)phen yl]propanamide" }, { 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-(4-fluoro-2-methyl-phenyl)-6-(4-hydroxy-2-methylol-py rrolidino)-3-pyridyl]-N,2-dimethyl-2-[3-(trifluoromethyl)phenyl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H31F4N3O3/c1-17-10-20(30)8-9-23(17)24-13-26(36 -15-22(38)12-21(36)16-37)34-14-25(24)35(4)27(39)28(2,3)18-6-5-7-19(11-18)29(31 ,32)33/h5-11,13-14,21-22,37-38H,12,15-16H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TUUACTFXVMDDFU-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 { 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 "545.23015451" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H31F4N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "545.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC=C3) C(F)(F)F)N4CC(CC4CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC=C3) C(F)(F)F)N4CC(CC4CO)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 { 769, 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 "545.23015451" } }, count { heavy-atom 39, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }