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Showing structure for CHEM044457: 4-amino-N-[4-(aminocarbonyl)phenyl]benzamide
3018508 -OEChem-10101915473D 32 33 0 0 0 0 0 0 0999 V2000 0.9086 -1.9024 0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 1.1086 -0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2626 0.3375 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6296 0.7673 -0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9625 -1.1582 0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 0.2754 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6088 -0.3272 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -0.7168 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 -0.9507 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 1.4401 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 0.1525 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -1.0122 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 1.3787 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 -1.2501 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 0.9449 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 0.3965 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8851 -0.8840 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 1.3109 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 0.0891 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 1.2689 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 -1.8942 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 2.4027 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 -1.9962 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 2.2998 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2569 -2.2488 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 1.6739 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -1.6050 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 2.3088 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 1.6950 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3276 0.1040 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4749 -2.0353 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9752 -1.2301 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 19 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 20 1 0 0 0 0 4 16 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 19 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 10 13 2 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3018508 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.57 10 -0.15 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.55 30 0.4 31 0.37 32 0.37 4 -0.9 5 -0.8 6 0.12 7 0.09 8 0.54 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 6 6 9 10 11 12 13 rings 6 7 14 15 16 17 18 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> 19 > <PUBCHEM_CONFORMER_ID> 002E0F0C00000001 > <PUBCHEM_MMFF94_ENERGY> 74.1443 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.596 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18337382855852503568 10968037 39 18408323298319793175 11287383 113 18412545418116426907 12107183 9 17620196429577554058 12236239 1 17530682104205374291 12403259 415 18411125940179154888 12596602 18 15864360185318334944 12730499 353 18272093803422955342 12916748 109 18410576171891243488 13081056 2 18412261727195197204 13533116 47 13398362235272557460 1420 363 18335707147869153531 14251718 22 18410293613986610319 14251764 18 18187078456535728266 14251764 46 18259703411073368335 14341114 176 18412268324154064172 14528608 73 18413386544569723887 15048467 5 18411418397608404257 15196674 1 18410573942217634921 17834072 33 17988640813519601855 17834076 25 16660362588749705624 17844677 252 18271533017600340376 19489759 90 16588021303969941669 200 152 17989486312265261451 20645477 56 18410008853359924719 20645477 70 18059297552830373822 21267235 1 18411427206237947847 220451 1 16200432468346623271 221357 26 18130788932549733648 22224240 67 14056719085032589488 2297311 6 18342184349077248829 23402539 116 18260263075208191695 23402655 69 18202282503092408574 23557571 272 17968097465014564181 23559900 14 18412539946412747865 29717793 49 16702311139741548084 3004659 81 18335986364263051430 34797466 226 17774730839516322676 351380 180 18410292519028445184 3545911 37 18412826893525719124 4073 2 18114467855098712130 4214541 1 18411982425266346425 42788 4 18411138034627056239 4325135 7 18413388756472548365 4463277 17 18411700968023256473 474229 33 18409449202158086819 5104073 3 18262238798729224889 542803 24 17060340708209248171 59755656 215 18410860936771068942 59755656 520 17748821938634458674 7495541 125 17275097375065162322 77779 3 18413108342600646780 > <PUBCHEM_SHAPE_MULTIPOLES> 364.33 15.26 1.54 0.64 0.89 0.08 0 -1.95 -0.4 0.02 0.02 -0.13 -0.01 0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 789.201 > <PUBCHEM_SHAPE_VOLUME> 199.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044457: 4-amino-N-[4-(aminocarbonyl)phenyl]benzamide
