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Showing structure for CHEM060625: N-[4-(tert-Butyl)phenyl]-N'-(2-quinolinyl)urea
2812759 -OEChem-09192612223D 45 47 0 0 0 0 0 0 0999 V2000 0.2551 -0.7177 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 1.2571 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 1.3807 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 -0.2679 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3400 -0.6580 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 -0.1547 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1161 -0.1674 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -0.1596 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4951 -2.2151 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 1.2176 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -1.0568 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 1.6881 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 -0.5863 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 0.7795 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 0.5075 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3015 0.3966 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 -0.5893 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6485 1.0423 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 1.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 2.0762 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 0.0251 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 -1.9257 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0186 -1.3189 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -2.2953 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 -0.4965 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1886 0.9251 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 -0.5598 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6222 -0.4826 2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1439 -0.5523 1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1935 0.9331 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0406 -2.6615 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0383 -2.6671 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5525 -2.5065 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4965 1.9419 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 -2.1324 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 2.7590 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 -1.3474 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 2.2692 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0794 2.3755 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 2.5369 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 3.1179 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 0.7815 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 -2.7095 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0667 -1.6021 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3035 -3.3464 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 38 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 3 39 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 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 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2812759 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 7 5 6 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.12 15 0.69 17 0.31 18 0.43 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.55 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.37 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.14 6 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 donor 4 5 7 8 9 hydrophobe 6 16 17 21 22 23 24 rings 6 4 16 17 18 19 20 rings 6 6 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 5 > <PUBCHEM_CONFORMER_ID> 002AEB5700000001 > <PUBCHEM_MMFF94_ENERGY> 82.4602 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.605 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11743836971684978215 100830 39 18339644413579313977 10299344 5 18343868822544913275 10595046 47 18411421730440066696 11315181 36 18411421722314063593 11524674 6 16558750135475013623 11719270 70 18060699472604340414 11991303 11 14634879677204912915 12107183 9 17764030164489451168 12166972 35 18408608075636679340 12236239 1 18343585139828665305 12516196 113 18201717349562646032 12616971 3 16128647578788575113 13073987 5 18344145882369675072 13288520 33 18410292515371950293 13533116 47 18413671331383198104 13668630 136 18113617889328101155 13685833 64 18410576175869654258 13782708 43 18408600357558491965 13885169 127 18410009893576031885 14178184 131 18057605572192925359 14251764 18 18273216404356785432 14341114 176 18408325505521877357 14933364 13 18408887338704589449 15183329 4 18334855000313588411 15352257 5 18409731772309305475 15419008 42 17841430328159989373 15419008 47 17458617917699298309 15419008 91 17750216145333009557 15483637 11 18120938571064939258 15510794 2 18040716996258671043 15716309 27 18272089405360230209 17844677 252 18411143519475061624 17857418 61 18342175570190235622 20028762 73 18343018865993147798 21130935 74 18271809064054796291 21150785 3 15647059273929808086 21197605 99 18342177803985485390 21267235 1 18409735049210726456 21315759 40 17917712426856141245 21623969 137 17989209226687488678 221357 26 18334855005035992224 22224240 67 16343698837598411086 22956985 138 16985769506711914070 23035841 295 18413389843436897083 23081809 10 17988926704081583657 23522609 53 18056226732802814465 23536379 177 18413109459276566593 23559900 14 18337948017376478337 23569943 247 17606393255482632106 23576562 1 13840849789017585907 28498 318 18409164394745287845 29717793 49 17749110002122162628 3004659 81 18260265248598748064 3663271 9 18131637789548408033 397830 11 13685714204459839151 4073 2 18042127712178465890 4214541 1 18410575050372496960 439807 62 18413389834789154753 46194498 28 17531246188674163044 465052 167 18272934895663765662 5104073 3 11312058750925376212 559249 180 18411417272553663597 59755656 215 17749385949164804771 9996256 80 18410856546765437187 999808 66 18114191852136995179 > <PUBCHEM_SHAPE_MULTIPOLES> 473.1 23.2 2.12 0.74 6.42 0.31 0 9.32 -0.01 -1.77 0 0.99 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1026.337 > <PUBCHEM_SHAPE_VOLUME> 258.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060625: N-[4-(tert-Butyl)phenyl]-N'-(2-quinolinyl)urea
