Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM059693: N-[2-Pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
21039567 -OEChem-09182619283D 46 49 0 0 0 0 0 0 0999 V2000 -6.0173 -1.3495 0.1689 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6292 -2.5979 -0.9351 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 -2.5295 1.2364 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 -1.1579 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 -2.4430 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 2.5632 -0.1063 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -0.0979 -0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5733 3.1652 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 3.2241 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 4.4542 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 4.0979 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 1.5019 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 0.1868 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 1.7580 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 -0.8723 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7423 -0.6162 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2069 0.6990 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -0.2266 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 0.7605 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 -1.3032 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -1.3211 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 0.2366 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -1.3477 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -0.2192 0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 -2.4084 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -2.4091 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7113 -1.7481 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 3.3777 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 2.4985 -1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 2.5088 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 3.8384 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 5.2605 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 4.7773 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 3.5157 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 4.9757 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 2.7785 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -1.9142 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 0.7348 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2704 0.9186 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 1.7922 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1093 0.6796 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 0.3372 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 0.7827 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 0.6188 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -3.2476 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -3.2681 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 23 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21039567 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 9 5 10 6 8 4 3 7 12 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.34 12 0.1 13 0.12 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.14 19 0.14 2 -0.34 20 0.08 21 0.09 22 0.28 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 1.16 3 -0.34 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.36 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.84 7 -0.55 8 0.37 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 4 18 19 20 22 rings 5 6 8 9 10 11 rings 6 12 13 14 15 16 17 rings 6 18 20 21 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 014109CF00000001 > <PUBCHEM_MMFF94_ENERGY> 95.5945 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.7 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18264483984335685868 10670039 82 18336843996433676380 10675989 125 17469307146991285709 10838868 158 16669379937002502115 1100329 8 18193556898572874211 11045515 52 18335138678840831709 11578080 2 13397534277505735049 11595378 159 17969491633501091658 12107183 9 17036122612262931642 12166972 35 17749111114671452444 12403259 226 18342173311533199738 12516196 113 18410575102297044531 12596602 18 17676201365099863234 12788726 201 18044091255045880305 13402501 40 18342170064649012248 138480 1 14735637350700761901 14787075 74 18260830440213854906 14955137 171 18341615983328134441 15927050 60 17476644647091255436 15961568 22 18408889538529887180 167882 2 17974853079510225085 17349148 13 17458918058529763382 17492 89 18196089950405155582 17980427 23 17774731887852287585 18336668 15 18113338638975859748 18608769 82 18342174458632540842 19611394 137 17971202653967246434 20771845 171 17319293508518487911 21033648 29 17846484937974245683 21344244 246 17834944649034818839 21796203 349 17976295552818867291 22440779 20 16751071065423620275 23402539 116 18410288103601975270 23557571 272 18340209583264870926 23559900 14 18339917130299036537 23845131 108 17258793516486911209 25019877 29 17489589017312675534 283562 15 18263082128231816170 3380486 145 18336560304747802113 392239 28 18410579457256343344 469060 322 18337964402349743376 5104073 3 18341049597522644474 5385378 56 9366806108280831463 7399639 24 18201148876550326822 > <PUBCHEM_SHAPE_MULTIPOLES> 512.13 12.47 4.77 0.9 7.12 5.22 -0.04 -9.17 1.21 -2.55 -0.66 -0.03 0.34 1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1125.37 > <PUBCHEM_SHAPE_VOLUME> 281 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM059693: N-[2-Pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
