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 CHEM042938: fendiline
3336 -OEChem-10201908103D 49 51 0 1 0 0 0 0 0999 V2000 -1.5984 2.3597 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 0.4111 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 1.4889 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 1.3132 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 0.6155 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 -1.0173 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 2.2006 -0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5440 0.8611 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 3.3655 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 0.1963 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 -1.6438 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 1.2118 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 -1.6392 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 0.3028 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 0.2292 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 0.3827 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 -2.9520 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 1.3982 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -2.9473 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 0.9836 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -3.6036 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -0.9301 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -1.0037 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -1.5834 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 0.5611 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.4326 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 2.4888 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 0.3194 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 1.3685 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 2.2562 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 3.2745 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 3.2840 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 4.3259 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8565 3.3898 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -0.2736 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -1.1660 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 1.5326 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -1.1400 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 0.7976 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 0.6735 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2421 0.0592 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -3.4613 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 1.8619 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -3.4546 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 1.1275 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -4.6215 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -1.3790 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 -1.5123 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9933 -2.5427 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 18 2 0 0 0 0 12 37 1 0 0 0 0 13 19 2 0 0 0 0 13 38 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 23 2 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3336 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 35 45 39 31 49 50 7 36 30 2 11 43 28 42 37 41 24 48 40 23 29 14 22 18 6 38 4 25 32 47 12 9 27 10 17 13 5 21 16 33 46 8 15 19 26 34 44 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 31 0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 6 -0.14 7 0.41 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 5 10 12 16 18 20 rings 6 6 11 13 17 19 21 rings 6 8 14 15 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00000D0800000001 > <PUBCHEM_MMFF94_ENERGY> 70.1583 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17978766207318630794 10366900 7 18412536613950753249 10616163 171 18408890607665201829 1100329 8 18122058964469117757 11488393 25 17772485503460055014 12422481 6 18264190445233944562 12596602 18 16951127412413207048 12788726 201 17901673992481163334 12839892 36 18261099752001328770 12930653 34 18339081493136080677 13140716 1 17976538639145543106 13402501 40 18411140281438414131 14178342 30 18262527996168429013 14251751 93 18343582957953416247 14787075 74 18059570364309428480 14790565 3 18336270123751251564 14866123 147 18338505448318367530 17349148 13 17676214579928567341 17980427 23 17530977885697575772 18681886 176 18260269689732660428 19591789 44 18339080389587928934 20028762 73 18199468942409550351 20197701 30 18412259536962290818 20261772 1 18340207504553570366 20681651 13 18200595774951608361 21033648 29 18201707471075029864 22393880 68 18268998583036451365 22956985 138 17752759139676737074 23559900 14 17907568138819766859 392239 28 18342739671332159529 463206 1 18121500426328616623 469060 322 17970325204727516591 474229 33 18409730690035094974 5104073 3 18338799992115065233 5309563 4 18265340693594990571 59755656 215 18408318870282721325 6442390 28 18411136940022423054 81228 2 18050268560863586716 9709674 26 18194122911259483663 9981440 41 18260268538522962203 > <PUBCHEM_SHAPE_MULTIPOLES> 488.93 11.5 3.62 1.27 3.05 1.59 -0.16 -4.85 -1.24 -1.92 -0.08 0.17 0.3 0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 1046.319 > <PUBCHEM_SHAPE_VOLUME> 268.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM042938: fendiline
