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 CHEM044238: melagatran
183797 -OEChem-10201903293D 62 64 0 1 0 0 0 0 0999 V2000 1.5816 0.8038 1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 3.7853 -1.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -2.4065 -1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -3.2906 0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 1.7795 -0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -1.5439 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 2.7957 1.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -3.0837 0.6448 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4586 -2.0217 -1.3718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 -1.0036 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 -0.5476 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0720 -2.3318 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 0.0762 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 3.1465 -0.3404 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4067 -2.7821 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0173 -0.3780 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 -1.7029 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 1.8644 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 3.3842 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 0.7345 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 3.2880 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -1.3870 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 2.8133 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -2.4493 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 1.5647 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 0.4629 1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 1.5058 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -0.6977 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 0.3452 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -0.7566 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 -1.9669 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -1.1651 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -0.4411 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -3.1251 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -2.2291 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.0017 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 0.3234 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 3.6895 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -3.6976 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2725 -3.0291 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 -0.4850 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.3897 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 -2.0318 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 -1.5589 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 1.3944 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.5320 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 3.8727 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 3.9091 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -1.5013 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.4136 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -1.5207 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 2.3923 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 2.9257 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 3.6978 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -3.1210 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 0.4962 2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 2.3572 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -1.5250 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 0.3327 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 -3.9200 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -3.1273 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8884 -2.9475 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 24 1 0 0 0 0 3 55 1 0 0 0 0 4 24 2 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 49 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 31 1 0 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 9 31 2 0 0 0 0 9 62 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 183797 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 2 16 23 13 11 21 4 7 9 8 25 3 22 10 18 5 19 14 17 20 15 6 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 11 0.33 14 0.28 18 0.22 2 -0.57 20 0.57 21 0.58 22 0.33 23 0.44 24 0.66 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.09 31 0.41 4 -0.57 49 0.36 5 -0.51 52 0.37 55 0.5 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.9 60 0.4 61 0.4 62 0.4 7 -0.73 8 -0.85 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 1 9 donor 3 3 4 24 anion 3 8 9 31 cation 4 5 14 18 19 rings 6 10 12 13 15 16 17 rings 6 25 26 27 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0002CDF500000001 > <PUBCHEM_MMFF94_ENERGY> 58.7689 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.147 > <PUBCHEM_SHAPE_FINGERPRINT> 11552529 35 18125439709691165736 12166972 35 18337102471122038167 12422481 6 18057605357216894894 13009979 54 18342748407084766337 13782708 43 18128539250751232286 14114211 68 17538020438341357549 14117953 113 18340489955215806045 144659 178 18338238296672479958 15484559 13 13524404084644591175 18336668 15 18335979848043244212 19319366 153 17618234239651854677 20775530 9 18408597063788094195 23559900 14 18337100259509195371 3680242 22 18269287922937323683 4280585 95 18187358788460755672 463206 1 18197781209857298811 469060 322 18041841693268624444 513202 73 18118406133993093610 550186 7 15051460332260555794 57527585 103 17898606170388081027 > <PUBCHEM_SHAPE_MULTIPOLES> 589.58 12.16 4.86 1.51 7.86 2 -0.07 -10.88 2.03 -1.47 -1.25 -0.75 0.59 -1.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1229.839 > <PUBCHEM_SHAPE_VOLUME> 332.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM044238: melagatran
