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Showing structure for CHEM044637: N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboxamide
2324592 -OEChem-10101915533D 35 37 0 0 0 0 0 0 0999 V2000 1.5781 4.4295 0.4303 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 0.6752 -0.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -1.5276 1.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.2825 -0.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8853 -1.6569 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0872 -1.9479 0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 -2.5483 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2875 -0.2867 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0872 0.8208 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2418 0.6893 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 2.1011 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.6678 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0805 1.7720 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 3.2168 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 3.0523 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -0.9937 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 -0.0223 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6926 -2.2779 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -0.3352 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 -2.5908 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 -1.6194 -0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 -2.1163 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8415 -2.6053 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4791 -1.1758 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 -2.1821 1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 -3.6081 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -1.1934 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 2.3163 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 1.7073 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1983 4.2093 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 0.9315 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 -3.0530 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 0.4070 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3899 -3.5914 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -1.8659 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 8 2 0 0 0 0 3 12 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2324592 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 5 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.18 10 0.09 11 -0.15 12 0.4 13 -0.15 14 -0.15 15 0.18 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.1 23 0.1 24 0.1 25 0.1 26 0.1 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.55 5 -0.1 6 -0.2 7 -0.2 8 0.63 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 donor 6 16 17 18 19 20 21 rings 6 9 10 11 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0023787000000001 > <PUBCHEM_MMFF94_ENERGY> 82.3809 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18411418401550106074 10616163 171 18196371416369704870 1100329 8 18340210666077496001 11045515 52 18187649055035119860 11135609 187 18121226642953004988 12173636 292 17331109495646251916 12553582 1 18337943494506708315 12788726 201 18046624508160758771 12839892 36 17475496752556247633 12841375 25 18411418431915284663 12969540 37 18263920119222018758 13140716 1 18270114596229648664 13533116 47 18056196024192329307 138480 1 14664142706616053868 13955234 65 17982172519868242985 14178342 30 17687728455869299898 14251757 5 18263639555337479253 14767858 380 18263095460522226148 14787075 74 18187932819545494198 14790565 3 17691689982994659305 14863182 85 17758398856684536653 14866123 147 18124598579222066865 15042514 8 18124036723873402097 15352361 1 18411136935332161127 15927050 60 17693380353319935654 1813 80 18131084735099286303 19591789 44 17112977924623579403 20603629 256 18124610927147528699 20645477 70 18122043559086221391 20693207 138 18114174298362900607 21049683 271 18189909792538331708 221357 26 18334853952948573727 221490 88 18263928911368109755 22182313 1 18268123479229289821 22950370 63 18411426098368877291 23352939 185 18271252697895589912 23379529 103 18272097045839018998 23402539 116 18336544915684684622 23557571 272 17986110704288804332 23559900 14 18338786910209020969 23566358 27 18124593351856718031 238078 22 18338239267002006455 3004659 81 18113897122311303990 3091708 16 9138613460124210736 314173 41 18411984654417579311 329604 57 18333736831416827014 3323516 105 18263081179217993383 3421961 26 18268148832726621683 352729 6 17185017381342079777 458136 41 17834120015050177353 46194498 28 17387128870173020647 5104073 3 18200025119879748754 532947 4 18124318461360628056 5486654 36 18338248106667194347 633830 44 11169903974833494587 6669772 16 17837497719234867812 7164475 11 18265897948021052022 7364860 26 18195806503795161345 8863177 126 17898021363589047259 9709674 26 18119242020659966803 > <PUBCHEM_SHAPE_MULTIPOLES> 417.32 8.91 4.6 0.82 3.21 4.85 0 -9.68 1.76 -1.38 -0.73 -0.01 -0.11 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 899.2 > <PUBCHEM_SHAPE_VOLUME> 230.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044637: N-(2-benzoyl-4-chlorophenyl)cyclopropanecarboxamide
