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Showing structure for CHEM060158: Prop-2-ynyl N-[4-(trifluoromethyl)benzoyl]carbamate
2743590 -OEChem-09192603583D 27 27 0 0 0 0 0 0 0999 V2000 -5.5406 -0.0510 -0.5528 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0914 1.1799 1.1756 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6971 1.9347 -0.8253 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 -2.5807 0.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 0.4024 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -1.8756 0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.4325 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2311 0.2513 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 -0.8025 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 -1.0476 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1774 1.0234 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -1.5746 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 0.4964 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 0.8148 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 -1.3518 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 -0.7465 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 0.2332 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 1.5314 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4917 2.5954 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -1.6638 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 2.0337 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -2.5871 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 1.1210 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5536 0.5568 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5766 -0.2819 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -0.3835 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9809 3.5393 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 16 2 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 19 3 0 0 0 0 19 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2743590 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 5 17 10 14 18 2 8 19 15 13 6 12 16 4 11 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.34 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 1.16 15 0.54 16 0.78 17 0.48 18 -0.2 19 -0.18 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 24 0.37 27 0.18 3 -0.34 4 -0.57 5 -0.43 6 -0.57 7 -0.49 8 -0.14 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 19 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 donor 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0029DD2600000001 > <PUBCHEM_MMFF94_ENERGY> 36.0076 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.375 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17968100845095680121 10014705 185 18410292527576188242 12236239 1 18342175557284306206 12555020 224 10159690266756136361 12596602 18 17385439947166580144 12633257 1 15068630409013968150 12760667 363 8790889570650409625 12839892 36 13479140098574062881 13288520 33 9583524221817019235 13533116 47 16950835900498826922 13955234 65 18042686100987986602 14123256 34 9439411259030452140 14528608 73 18272930553146010364 15048467 5 18411136943800548964 15188451 53 14562823204601906401 15196674 1 18411699876590081230 15342168 16 18187651340416170110 15778101 99 18410861001216378262 17870717 6 14261631737968505893 19427546 20 18269268131417008543 19784866 140 11671789247571619276 20281389 69 18259982665314824604 20621476 21 13470107671045480653 20645477 56 18334574646270444879 21150785 3 18202275935971349341 23272321 79 18410293631293093049 23402539 116 18271801354625228326 23402655 69 18202282515803432014 23559900 14 17988357066875086702 245318 6 17389398309692307996 270888 7 18409729590961687308 2767999 5 18411695504761740936 2838139 119 18409724067559859380 2916195 48 18186237329228005704 293599 30 18410857681143186038 300161 21 18408317796276854294 3472631 163 18341898532495101300 34797466 226 17917720127505773572 351380 3 10087649187009658924 3545911 37 18411703184057511214 42 15 8358252661690380435 465052 167 8718828708817661408 474 4 18187368739899551514 5104073 3 18259988154045867234 543368 44 18341893021656583525 59682541 35 18188502375659615083 59682541 52 17417266364137607308 633830 44 18410569561837063078 7970288 3 9511456715111337804 > <PUBCHEM_SHAPE_MULTIPOLES> 346.6 14.73 2.26 0.73 12.68 0.07 -0.03 -11.52 1.32 1.61 0.08 -0.5 -0.13 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 723.643 > <PUBCHEM_SHAPE_VOLUME> 195.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060158: Prop-2-ynyl N-[4-(trifluoromethyl)benzoyl]carbamate
