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 CHEM060318: 3-(Tert-Butyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methyl-1H-pyrazole-5-carboxamide
2738877 -OEChem-09192606533D 46 48 0 0 0 0 0 0 0999 V2000 5.5052 1.2070 -1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -2.1890 0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6198 -1.5770 -0.3946 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7787 -1.0195 -0.7849 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 -0.0893 1.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 1.1465 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 0.2049 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3782 2.4572 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4977 1.5979 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 0.6079 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 0.4274 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 -0.7422 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 -0.3549 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 -1.1268 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 0.9578 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 0.1527 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5147 0.0360 -2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 -0.7799 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 -0.2662 2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -1.0895 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 1.8933 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 1.4802 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 -2.9342 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2159 3.1473 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 2.9854 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 2.2192 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 2.0966 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3245 2.2965 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8883 0.7316 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 1.3613 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6949 0.3243 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4816 -0.2789 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 1.3277 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 -1.7353 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -1.7531 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 -0.2009 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 0.2859 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -1.8131 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4966 -1.3131 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 0.3252 3.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 2.9158 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 2.2007 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 0.8129 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -2.9309 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -3.5421 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 -3.3298 -1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 7 2 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2738877 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 29 32 16 12 38 30 35 49 3 27 17 18 23 15 7 21 25 47 11 48 10 26 8 14 37 4 45 24 9 40 28 13 6 19 39 5 22 44 2 42 36 41 46 43 33 31 50 34 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.36 11 -0.15 12 -0.24 13 -0.14 14 0.14 15 0.08 16 -0.14 17 0.28 18 -0.15 19 0.44 2 -0.57 20 0.71 21 -0.15 22 -0.15 23 0.26 3 0.31 33 0.15 38 0.15 4 -0.71 41 0.15 42 0.15 43 0.37 5 -0.73 6 0.18 7 0.11 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 4 6 8 9 10 hydrophobe 5 1 13 14 15 17 rings 5 3 4 7 11 12 rings 6 13 15 16 18 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0029CABD00000001 > <PUBCHEM_MMFF94_ENERGY> 55.0861 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.7 > <PUBCHEM_SHAPE_FINGERPRINT> 10378564 45 18059853931093246848 10447042 23 15841552968731950488 10498660 4 18408597080477625736 10591671 39 18334290998968970271 10613725 11 17203332174048220873 10670039 82 18114743720347130132 10753850 27 13758353371455413029 107951 10 18410858776228991399 11069576 57 16773529754962594492 11135609 201 16516259564274913816 12363563 72 15123518020845786162 12596602 18 15068627075908993029 12616971 3 17240749688654866034 12892183 10 10953727924660691138 12895836 83 18334860545221725950 12895837 130 17824277109965362084 13627167 48 18410300185366883341 13782708 43 13541594610523179901 13828863 39 15213597731254286950 13955234 65 15647324187955744696 14251751 18 12607107518390679197 14251757 5 18412827980042117009 14251764 75 14997719665965566526 14341114 328 15140965053769511697 14528608 73 18335128792026251453 14840074 17 17894911802744526205 14848178 5 12535623873337609501 14950920 106 13046206265450268844 15003188 33 17989213629150325104 15183329 4 18131355172057473168 15210252 30 17749395892779506092 15342168 16 16877657955018890371 15575132 122 18114457852267767773 17349148 13 13182742579989114885 17857418 61 12391510884316644605 18222031 100 13901912206900899968 19377110 9 13840274722818439729 19784866 240 13758074099691391083 1979834 28 11458707157878041921 20567600 234 14996285799765817925 20626108 58 13470683750370722042 20645477 70 16128367220597728970 21458453 9 11531922645255603972 21756936 100 17530969124190605810 21792934 111 8286211578398249815 22061861 79 16917347043489951669 221357 26 18060417997501028873 2215653 11 17561081401800979533 22393880 68 18272651294351611270 22849339 104 18200868599743339831 23253445 4 12901550126522478331 23559900 14 17917989512276179088 2838139 119 17894910754687940636 3004659 81 17489590039540939750 312425 54 8934738698403024516 312425 83 18338524169937821044 32948 21 18130787845627193032 3298306 158 17703788102607965071 3472631 163 17894914056968950990 3729539 64 17774166678118698287 38570 142 17313395482927759706 392239 28 8214139650999504717 44062 13 16200141128072581605 46194498 28 17984703582618488808 474 4 17240481394705874817 49207404 50 11819264556072037920 5281201 14 18200316649015734864 56616090 163 18411984646170789315 57724786 102 16443066115022751390 59682541 52 17274814706451651037 59755656 520 17346330293424576811 633830 44 18341038692394554563 6443934 186 9439103365641208726 6608658 132 18114731677865312077 8988823 20 13614229383181777426 960060 61 16917065581524737032 > <PUBCHEM_SHAPE_MULTIPOLES> 446.65 14.79 2.29 1.78 1.93 0.64 0.07 -6.46 -8.31 1.58 -0.34 -1.47 -0.17 0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 959.114 > <PUBCHEM_SHAPE_VOLUME> 250.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM060318: 3-(Tert-Butyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-methyl-1H-pyrazole-5-carboxamide
