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Showing structure for CHEM059680: N3-(4-Methylbenzyl)pyridin-3-amine
292900 -OEChem-09182619153D 29 30 0 0 0 0 0 0 0999 V2000 0.8380 -0.3002 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 1.1479 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4714 0.4754 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 0.8503 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1287 0.3615 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1639 0.2385 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -0.2260 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4782 0.0107 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 -0.1121 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -0.2231 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 -0.6001 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 -1.3714 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8881 1.0024 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 -1.2624 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 0.0087 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 1.4331 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 1.5201 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 -1.2263 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 0.5416 2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 0.3224 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 -0.0735 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0426 -0.2926 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8789 -1.2434 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8521 -1.1569 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2360 0.2996 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -2.3582 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 1.9486 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0364 -2.1445 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 0.1477 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 13 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 9 2 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 292900 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 6 12 18 16 9 14 2 7 19 4 13 3 8 15 5 10 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.87 10 0.1 11 0.14 12 -0.15 13 0.16 14 -0.15 15 0.16 18 0.4 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 4 0.51 5 -0.15 6 -0.15 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 1 2 acceptor 6 2 10 12 13 14 15 rings 6 3 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0004782400000001 > <PUBCHEM_MMFF94_ENERGY> 47.4615 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 17846500339489299426 11287383 113 17894912957399287420 11615757 297 18272088296910664280 12107183 9 17267241111129267987 12236239 1 17846500339631801953 12251169 10 16200430273644604361 13167823 11 18131633365658155110 13533116 47 18131350782516883802 13675066 3 12535340216554097876 13760787 5 18202275913990279461 14123238 8 17821729442111484286 14386348 63 17749111092769341067 15375358 24 17458064867333672322 15375462 189 17918269831616516914 15961568 22 15575005039104920348 17834072 33 18131068263925891053 17844677 252 18261115153448584316 17870717 6 16515974683309879963 187816 3 15430035466059222045 19050596 39 17489866042238756846 19489759 90 16081083775275214581 200 152 18411134727813526689 20279233 1 17458348532864971250 20432913 95 18409452470443310074 20645477 56 16081363008716951093 20645477 70 18261108526778237466 21267235 1 18342745092066189998 212847 35 11097854099083639590 22485316 2 18334294266732025211 22646028 1 18060135431718117098 23402539 116 18341610386848649465 23557571 272 17023180492076484437 23559900 14 16153433882482567100 26918003 58 18334858320270372321 2838139 119 8790347495098591739 300161 21 17775559836385655464 3268164 11 15864341454971206255 33824 294 18260546706517214290 42 15 16415480420058345702 474 4 17914041251978788376 5104073 3 18338228250885958464 542803 24 17703792521959844321 573450 72 17203607051775725595 69090 78 18260548943651791610 > <PUBCHEM_SHAPE_MULTIPOLES> 298.73 11.98 1.1 1.01 0.8 0.1 0.01 2.24 -0.29 1.15 -0.01 -1.13 -0.04 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 632.918 > <PUBCHEM_SHAPE_VOLUME> 166.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059680: N3-(4-Methylbenzyl)pyridin-3-amine
