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 CHEM045673: 1-propyl-3,5-diethyl-6-chlorouracil
148584 -OEChem-10101916363D 33 33 0 0 0 0 0 0 0999 V2000 -1.2645 -2.6350 0.4586 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 2.3474 0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 0.0217 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0371 0.0211 0.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 1.2178 0.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4985 0.0163 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -1.2289 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 1.2729 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3256 -1.1730 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 0.0504 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 0.0171 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 2.4892 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 -2.4742 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 0.0340 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 2.9536 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 -2.9305 -1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 -0.8006 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 0.9290 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 0.8934 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 -0.8632 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 3.2462 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 2.3747 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8299 -2.3195 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -3.2865 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0297 -0.8494 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0112 0.9257 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 0.0380 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 2.2246 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 3.0962 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 3.9057 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 -3.8390 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -2.1680 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -3.1571 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 10 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 148584 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 5 14 7 12 9 16 15 10 4 8 2 11 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.14 10 0.62 12 0.3 13 0.14 2 -0.57 3 -0.57 4 -0.47 5 -0.42 6 0.3 7 -0.12 8 0.69 9 0.25 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 14 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 6 4 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0002446800000001 > <PUBCHEM_MMFF94_ENERGY> 22.2538 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410573993751954938 11206711 2 17903645081358248855 116883 192 17983008951874753781 13140716 1 18266742574302483264 13380535 76 18337945809077291043 13836976 161 18338226171994854999 14181834 199 18259980500355668199 15490181 7 17403171998530709656 16945 1 18410866459702937410 17134986 127 18045223992430115572 20511035 2 18119522395713028050 20645476 183 17682402803511306556 20645477 70 18411408515321153623 20671657 53 18194114110608126703 21501502 16 18125444098899373770 21524375 3 17974561708596132880 23114952 82 18260547818581227029 2334 1 17906738351179994450 23402539 116 18124021348070337094 23419403 2 14932873591925360810 23526114 1 18122347045073815976 23559900 14 17694805295364625940 23598291 2 17985834722580533323 238 59 17756940711271587807 241688 4 17977951176727336744 25 1 18336256950954055525 257057 1 17904751189992312610 2748010 2 18121781621345832920 3060560 45 18412257363503104718 3071541 250 18341053999911029671 352729 6 18266746972328024984 7364860 26 18342735221735302712 81228 2 17762060934605048394 > <PUBCHEM_SHAPE_MULTIPOLES> 309.44 5.05 3.7 0.97 5.95 0.24 -0.26 -0.4 -1.56 -3.05 -0.72 -0.02 0.04 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 611.7 > <PUBCHEM_SHAPE_VOLUME> 185.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM045673: 1-propyl-3,5-diethyl-6-chlorouracil
