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Showing structure for CDB005671 (5-tert-Butylpyrimidin-2(1H)-one)
14943594 -OEChem-12282221363D 23 23 0 0 0 0 0 0 0999 V2000 -3.5883 -0.0146 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 -1.1790 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 1.1991 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 0.0103 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 -0.0883 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -1.4036 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 0.7668 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 0.7663 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -1.2114 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 1.1450 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 0.0095 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -1.9753 0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -1.9755 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 -1.3534 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 0.2863 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 1.8077 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.7885 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 1.8072 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0644 0.2852 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 0.7882 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 -2.2117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 2.0990 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 -2.0636 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 10 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14943594 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.57 10 0.38 11 0.84 2 -0.54 21 0.15 22 0.06 23 0.37 3 -0.66 4 0.14 5 -0.12 9 -0.04 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 3 donor 4 4 6 7 8 hydrophobe 6 2 3 5 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 00E4056A00000001 > <PUBCHEM_MMFF94_ENERGY> 28.6948 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.535 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18337666516138950705 12326174 3 16630528423536542158 12897270 3 18337401529520668316 12932764 1 18060701701575815255 14325111 11 18410575059136024161 15310529 11 16443058426356155781 15775835 57 18272370888468017586 16945 1 18410575132013331141 170605 34 17241057616472426100 20645464 45 17917703643220688280 21040471 1 18410573976751440102 23552423 10 18259706674879566490 2748010 2 18265612078791306453 3248919 1 18040712597368088899 369184 2 18060129942665536347 5084963 1 18262801757135390912 7364860 26 18412827993306313868 8030462 33 18412830183111880942 > <PUBCHEM_SHAPE_MULTIPOLES> 210.54 4.61 1.38 0.9 1.94 0.2 0 0 0 -0.27 0 -0.75 -0.24 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 430.328 > <PUBCHEM_SHAPE_VOLUME> 122.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005671 (5-tert-Butylpyrimidin-2(1H)-one)