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Showing structure for CHEM045509: 2-(m-benzoylphenyl)propionitrile
39325 -OEChem-10101916293D 31 32 0 1 0 0 0 0 0999 V2000 -1.2989 -1.7640 -1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9095 3.1373 0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 -0.3287 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 0.5890 -0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1848 -1.1230 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -0.2616 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -1.2557 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 -2.0479 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 -1.0510 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 0.3762 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 -2.1153 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 -0.1891 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 0.6105 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4309 -0.1620 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1751 2.0178 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 1.4375 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4619 0.6651 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 1.4650 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 0.3817 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 0.4550 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5781 -1.3220 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -2.7188 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 1.0020 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 0.6358 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -0.6689 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -2.8372 2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 0.6209 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 -0.7751 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 2.0606 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 0.6866 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0788 2.1091 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 3 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 20 1 0 0 0 0 7 11 2 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 39325 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 6 2 8 7 4 9 10 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 11 -0.15 12 0.09 13 -0.15 14 -0.15 15 0.36 16 -0.15 17 -0.15 18 -0.15 2 -0.56 20 0.15 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 4 0.34 5 0.09 6 -0.15 7 -0.15 8 -0.15 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 6 12 13 14 16 17 18 rings 6 3 5 6 7 8 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000999D00000001 > <PUBCHEM_MMFF94_ENERGY> 54.8073 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17749115443655711905 10498660 4 17632009737637177529 11221954 11 17908429396143748928 11640471 11 18412821399914342433 12236239 1 18341040818382429587 12390115 104 17751663154363946372 12403259 327 14273725291747388445 13583140 156 18186238416471715377 13878862 14 17752180831088687317 14251764 38 17624965420184226952 14289901 80 16950286195786559279 14787075 74 17977101589552930963 15295992 7 18260834855856967032 15342168 16 17749395904961988918 15375358 24 15791730780893622655 15534591 1 18339083803643849982 15775835 57 18409730651227512405 17357990 137 18271520884365052594 1813 80 17833828270875883402 18186145 218 18410294726636523108 204376 136 17749680652630185411 20510252 161 17540536146852753402 20645476 183 18272647939781751719 21041028 32 17828471480437101914 21503847 285 18411986827887315236 21524375 3 18335140907897099326 21864079 5 18272092660603049665 22079108 93 18260838137174992819 22182937 141 18118972622503129416 22854114 111 18333726905710001952 22854114 59 17385730175159739975 231179 274 18334577914877830772 23419403 2 15164857845674789094 23557571 272 17130124610917053162 23558518 356 17973728279220160894 23559900 14 16917347013704619126 25 1 18334303076036996834 2637199 183 18342751688566088486 458136 41 17603875481329322618 474 4 18334851766340481360 495365 180 16951667126762387803 5161694 15 14405179543557934321 526903 126 18053096517096414064 633830 44 18411985775277358796 77492 1 18340753854685486299 7832392 63 18343584075009020348 81228 2 16883298664898099418 9981440 41 17694208277460658784 > <PUBCHEM_SHAPE_MULTIPOLES> 359.58 8.18 2.44 1.45 3.67 0.78 0.17 4.94 0.75 -2 -0.71 -0.06 -0.43 -1.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 774.075 > <PUBCHEM_SHAPE_VOLUME> 195.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045509: 2-(m-benzoylphenyl)propionitrile
