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Showing structure for CHEM045624: N-(4-Amino-phenyl)-N-methyl-2-(4-methyl-piperazin-1-yl)-acetamide
21927707 -OEChem-10101916353D 41 42 0 0 0 0 0 0 0999 V2000 0.1045 0.7052 -0.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -0.4169 -0.1832 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 0.5715 0.2076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -1.1167 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1615 1.5059 -0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6382 -1.2723 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 0.5862 0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -0.4322 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 1.4264 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -1.2186 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 1.3741 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 -0.4435 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -0.4441 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -2.4891 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5401 0.9301 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 -1.1708 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 1.5774 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8308 -0.5233 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9168 0.8508 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 -1.9734 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 -1.8694 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 1.2698 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 0.1038 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 0.0457 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 -1.1051 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2056 2.1269 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 2.0246 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -2.1344 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -1.4909 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1499 1.9301 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 0.7365 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5669 2.0910 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2858 -2.7489 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -2.6153 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 -3.1795 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 1.5283 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 -2.2383 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8283 2.6464 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7157 -1.0996 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2242 2.5021 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9926 0.9797 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 19 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21927707 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 25 29 19 32 24 3 46 33 35 13 12 9 43 4 6 40 22 2 30 20 27 41 44 38 18 21 15 45 14 47 26 23 16 31 34 37 36 17 28 39 42 8 10 11 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.33 11 0.27 12 0.57 13 0.12 14 0.3 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.81 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.4 41 0.4 5 -0.9 6 0.27 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 cation 1 3 cation 1 5 cation 1 5 donor 6 13 15 16 17 18 19 rings 6 2 3 6 7 8 9 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> 1 > <PUBCHEM_CONFORMER_ID> 014E971B00000001 > <PUBCHEM_MMFF94_ENERGY> 73.2625 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18410294726430755675 10411042 1 17760932140677368363 11128504 68 13758070835685038570 11595378 159 17023454257671749076 117890 112 18409166619264085900 12107183 9 17621604908309978346 12236239 1 17821444664188963018 12403259 415 18060133292761133211 12596602 18 16877946057019622537 12916748 109 18409453578703089027 13668630 136 15267346240481579100 14251718 22 18272370896926083430 14350574 20 9727636111732401770 14528608 73 18343863329345012870 14573314 32 18343586239503492180 15048467 5 18408603669300322932 15183329 4 18272376330708507290 15196674 1 18411699876494804451 15375358 24 18411985775720775422 15501527 16 18410858767516795441 17834072 33 18131630101614716678 18785283 64 11242840156557314590 200 152 16487257664147897315 20281389 69 18113897139221784133 20645477 56 18408323306403442459 20645477 70 17561092367533286974 21033648 29 18272080647273093929 221357 26 17847059960896294720 22289505 5 18131632275343175376 23402539 116 18413383250736002927 23402655 69 18131068220918306294 23559900 14 18273209820124500184 2916195 48 18409727378531011161 293599 30 18334576824024657151 29717793 49 16702028539351387780 300161 21 18187641388644635407 3004659 81 18338239267936092302 34797466 226 17632584880638631820 34934 24 18335417984996233834 351380 180 18272368676375315232 351380 3 11167942450505575164 3545911 37 18341896302742319017 4073 2 18187932824088797490 4214541 1 18413389847330944107 441001 317 18412545418364307857 465052 167 8646481942767908720 495365 180 17632284697306677698 5104073 3 18261395516039172427 542803 24 17530685411330185756 59682541 35 18260843601096125865 59682541 52 17703519787906187638 59755656 520 18114176445351124410 633830 44 18411974754592010047 77779 3 18343302561050478318 > <PUBCHEM_SHAPE_MULTIPOLES> 365.22 14.41 1.9 0.76 4.54 0.4 -0.02 -6.96 1.79 -0.62 -0.25 0.27 0.06 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 750.561 > <PUBCHEM_SHAPE_VOLUME> 211.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045624: N-(4-Amino-phenyl)-N-methyl-2-(4-methyl-piperazin-1-yl)-acetamide
