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Showing structure for CHEM011727: N-(1,4-Dimethylpentyl)-N'-phenyl-1,4-benzenediam
92190 -OEChem-10101915413D 47 48 0 1 0 0 0 0 0999 V2000 2.3595 0.8699 -0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2101 1.1143 0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -0.2009 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -0.8285 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -0.0074 -1.1457 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1041 -1.0541 1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9139 0.5991 -2.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 -1.9746 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8846 0.2556 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 0.9303 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4008 1.8039 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 0.1197 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 1.0529 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 1.8646 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.1804 -0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 0.1593 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5106 0.5637 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9679 -1.1936 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5225 -0.3819 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9798 -2.1392 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2571 -1.7334 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 0.7697 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 -0.8356 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -0.1935 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 -1.7895 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -1.0049 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 -1.5484 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 1.5462 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 0.7267 -2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 1.5869 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -0.0389 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -1.4827 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 -2.8795 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7689 -2.2904 0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 0.9530 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 0.7484 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8803 0.0666 1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 2.4435 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 -0.5818 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4072 2.5477 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8717 -0.4484 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5476 2.0271 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 1.6138 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 -1.5367 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 -0.0660 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 -3.1911 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0453 -2.4696 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 38 1 0 0 0 0 12 15 2 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92190 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 55 41 51 80 60 40 10 6 59 58 37 27 38 3 30 75 2 72 68 73 9 8 65 61 56 76 47 69 26 77 49 52 34 57 64 45 36 20 67 7 78 19 54 5 50 46 62 16 74 66 11 21 32 48 79 63 15 14 53 43 4 39 25 29 28 35 70 23 13 18 22 44 17 31 71 33 12 24 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.87 10 0.1 11 -0.15 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.6 20 -0.15 21 -0.15 28 0.4 38 0.15 39 0.15 40 0.15 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 1 donor 1 2 cation 1 2 donor 3 6 8 9 hydrophobe 6 10 11 12 13 14 15 rings 6 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001681E00000001 > <PUBCHEM_MMFF94_ENERGY> 73.7583 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17418088837009665242 10354089 29 13542460965081064202 106641 1 16988555840199565122 10670039 82 11963659002589794142 10803635 8 18259982674437301471 10883706 17 17532660233199309139 11796584 16 18333732412153760363 12166972 35 18113621183895305564 12236239 1 18187367631523708724 12555020 224 16515409568328633138 12596602 18 18412823556673656456 12616971 3 17822026288945277261 12670543 26 13551187779869317912 12892183 10 15410349757845458649 12954195 1 14996552950430582591 13177829 20 14117794743625064319 13533116 47 18187366541345976272 13540713 4 16485302616889857620 13668630 136 17821729429221756074 13862211 1 18343584057866048439 14211702 104 18340778039609764262 14251751 18 18335419079774693686 14251752 14 17821723919210809789 14251757 52 9727630605674349950 14251764 75 15265346323963150378 14849402 71 13973388214748244290 15183329 4 15285355102735712864 15188451 53 18335698317696019810 15716309 27 17989201547101138742 15728490 51 18340763836806504858 17834072 8 13912324581541100224 17857418 61 18187364324388471210 190975 80 17560795571685316966 19784866 240 18113622261752293740 20028762 73 18334295349549918666 20281389 69 10303814276494046178 20374829 77 18411984680793901441 20526848 3 10663813096795758722 20567600 234 15984817172956107634 20567600 247 17749101193007244546 21623969 137 17131835356699550462 21637258 2 18187359939200260732 22079108 93 14476955688563061348 221357 26 15285355115863253854 2215653 11 15285362804076252520 22224240 67 15985095323823258062 23081809 10 18113912558180828733 23198884 109 16443066114996364599 23559900 14 18264765631601861409 29717793 49 17095526192942510428 3004659 81 17967249806089965970 3014063 24 17749946662379391930 4340502 62 15052015663036926316 439807 62 17968947517175267275 5104073 3 18059585745193633321 542803 24 11024108732984758141 559249 180 18334574634203324363 56616090 163 11241970373522776216 5718773 13 18198620120340333159 5758199 1 13902184898495312974 59682541 35 17060049393420660794 59682541 52 15791450418487612322 59755656 215 13623521351199217264 59755656 520 13984671313252908809 6438161 24 18409444826119071211 96874 4 18114734958983293570 9689198 14 10663816412404736626 > <PUBCHEM_SHAPE_MULTIPOLES> 422.21 19.11 1.87 1.34 6.03 0.42 0.68 11.89 -3.38 -0.8 -0.48 1.92 -0.31 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 868.802 > <PUBCHEM_SHAPE_VOLUME> 241.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM011727: N-(1,4-Dimethylpentyl)-N'-phenyl-1,4-benzenediam
