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Showing structure for CHEM044971: N-ethyl-N-(3-methylphenyl)propionamide
44150680 -OEChem-10101916053D 31 31 0 0 0 0 0 0 0999 V2000 1.4132 1.7288 -0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 -0.5551 -0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 -0.3991 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -1.9203 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 0.5646 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 0.7551 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 0.2769 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 0.9045 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -1.4041 -0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 -2.2648 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 -0.1004 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -1.2545 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 1.5300 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 2.1384 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -2.6759 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -2.0153 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 1.5300 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 -0.3989 -0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 -0.1936 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -2.2993 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1416 -1.5463 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -2.2815 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 -3.2565 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 0.0037 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3329 -2.0315 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 2.2478 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 2.0246 -1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 1.2766 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2023 2.0485 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4949 3.0205 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 2.3153 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44150680 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 55 47 23 40 54 7 19 30 24 34 35 51 21 37 53 50 46 5 13 16 27 29 42 20 4 49 6 14 15 26 45 31 33 25 22 52 39 56 10 2 48 32 17 28 9 38 43 11 1 36 41 18 44 12 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 11 -0.15 12 -0.15 14 0.14 17 0.15 2 -0.48 20 0.15 24 0.15 25 0.15 3 0.12 4 0.3 5 0.57 6 -0.15 7 0.06 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 13 hydrophobe 6 3 6 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 1 > <PUBCHEM_CONFORMER_ID> 02A1AF9800000003 > <PUBCHEM_MMFF94_ENERGY> 45.5719 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18187937105901847792 108231 29 17616535498502941739 10980938 120 18335704879936426112 12202030 40 15864928521018113283 12346645 44 18410855481856238382 12932764 1 17969227720244980823 14144814 61 18412262800836612519 14325111 11 18341615936199577620 14897335 6 18341330011488996765 15279307 12 18410573985283729223 15309172 13 17895472639304557204 15442244 35 18196652891319547830 15490181 8 18117574018174942054 15536298 74 18272089366663547566 15669948 3 18059846277598591231 15775835 57 18341057341126833505 16945 1 18199196254961677039 1741750 31 17988368065884996209 18186145 218 18334577962581303140 201361 129 18336267851517651906 20510252 161 17903923605750261178 21501502 16 18340763741605022295 21524375 3 18336546131170576092 22445834 79 18335700507754852827 23236772 104 18411418440341682539 23402539 116 18129372872788218398 23552423 10 18408881845694645071 23559900 14 17775290448396592012 23598291 2 18267579122273500655 2748010 2 16539890963820982655 305870 269 18334011674984631322 3312278 4 18338231686817654991 353137 74 18339637949114423743 474 4 18186806915127594956 53812653 8 18272087214610658095 603831 33 18271228513288394847 63268167 104 18334288730424111709 633830 44 18335993021087411572 7364860 26 18270964531650326414 7832392 63 18270686359286954580 8030462 33 18272074011907447119 9981440 41 17476630353788533648 > <PUBCHEM_SHAPE_MULTIPOLES> 277.26 6.14 2.35 0.95 1.83 0.24 -0.24 -2.95 0.08 0.34 -0.54 -0.06 0.32 -1.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 559.157 > <PUBCHEM_SHAPE_VOLUME> 163.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044971: N-ethyl-N-(3-methylphenyl)propionamide
