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Showing structure for CDB005740 (5,5-Diphenylimidazolid-4-one)
18622 -OEChem-12282221463D 32 34 0 0 0 0 0 0 0999 V2000 -0.2556 -1.7276 1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -1.4563 -1.5016 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 -2.9619 0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.6795 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 0.0975 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 0.2510 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 -1.8170 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -2.7203 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 0.8145 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3917 1.2947 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 0.0846 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 0.0486 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7727 1.5182 1.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 2.1361 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 0.7884 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 0.8901 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7099 1.5052 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 1.9337 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -0.9467 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -2.6574 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 -3.5343 -1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 -3.8554 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 0.8478 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.4685 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 -0.4552 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1071 -0.7498 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 2.0784 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 2.9487 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 0.7798 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 0.7325 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 2.0539 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 2.5886 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 22 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 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18622 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 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 0.36 2 -0.9 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 4 0.62 5 -0.14 6 -0.14 7 0.57 8 0.57 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 5 2 3 4 7 8 rings 6 5 9 11 13 15 17 rings 6 6 10 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000048BE00000001 > <PUBCHEM_MMFF94_ENERGY> 53.4987 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.581 > <PUBCHEM_SHAPE_FINGERPRINT> 11640471 11 18201995491523545333 12326174 3 18118399545006384931 12423570 1 8849769891518061675 12491281 212 18271522099951476128 12788726 201 17834102422811567154 13134695 92 17831299402272832367 14181834 199 17984417443096330687 14817 1 13893250459891578374 15309172 13 18260827115772251692 15490181 8 18410863173900182862 15775835 57 18412257354670933805 15906896 17 18120090838698025274 16945 1 18266459802145564806 1741750 31 18268147746168980704 1813 80 17409094595160300847 18186145 218 18412548695271724740 18981168 100 18195559010267114447 19765921 60 18342736308599626505 20510252 161 18054229005398224785 20645476 183 18263644133482472732 21524375 3 18409725196534760861 21731228 192 18261395584700496200 2255824 54 18125728885454398095 23184049 59 18188196629321794472 23419403 2 17689207461753081394 23526113 38 14117507779310943101 23557571 272 17482266420185141544 2748010 2 18265922274214364398 298252 57 18201429324407172970 305870 269 18342739576679289892 430814 3 18411971473030903574 4340502 62 18261116253956730897 474 4 18410577253838237577 5845 1 9615075231824853152 7364860 26 17985828129457606887 81228 2 17762345012332076506 81539 233 18336260154925837957 9981440 41 17772174569560584520 > <PUBCHEM_SHAPE_MULTIPOLES> 354.6 5.28 2.82 1.49 1.23 1.96 0.16 -4.94 0.12 -1.05 -0.27 0.17 0.28 -0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 778.559 > <PUBCHEM_SHAPE_VOLUME> 189.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005740 (5,5-Diphenylimidazolid-4-one)