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Showing structure for CHEM018095: N-(4-Methylpentan-2-yl)-N-phenylbenzene-1,4-diamine
93335 -OEChem-10091913113D 44 45 0 1 0 0 0 0 0999 V2000 0.2485 -0.1191 0.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3197 -0.2868 -0.2907 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 1.1703 0.5363 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2407 1.7608 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 3.1155 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0623 2.0957 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 2.9727 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 4.2311 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -0.1599 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -1.2221 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9712 -0.5104 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 0.1507 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -2.1815 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 -1.3149 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 -0.5516 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 0.1095 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 -0.2417 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 -3.2597 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -2.3931 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8347 -3.3655 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 1.1091 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 1.9065 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 1.0487 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 3.3839 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 2.5159 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 1.5749 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 2.8935 1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 2.1232 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 3.8735 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 2.8477 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 4.1438 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 4.3832 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 5.1805 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 -0.7584 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 0.3914 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 -2.1275 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -0.6176 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -0.8283 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5278 0.3449 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4018 -4.0167 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -2.4828 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 -4.2064 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9149 -0.5365 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7299 -0.0573 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 17 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93335 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 3 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.9 20 -0.15 3 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 2 cation 1 2 donor 3 5 7 8 hydrophobe 6 10 13 14 18 19 20 rings 6 9 11 12 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 00016C9700000001 > <PUBCHEM_MMFF94_ENERGY> 103.1336 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 11101153 10 18193006916122920982 11578080 2 14926430505763894660 116883 192 17978786805416993556 121448 382 17552631869621476269 12173636 292 17545320138924836733 12363563 72 18191872214736143331 12553582 1 18195267528011907627 12592029 89 18262800812300855184 12707595 3 18188780444057957091 12730499 353 18193003827666180443 12759256 9 18411418405908227490 12788726 201 17469044354346767946 13004483 165 17978780212748065859 13134695 92 18334849481248951534 133893 2 18189921788603593880 13681431 1 18410858720124442608 13955234 65 18337113466380558979 14181834 199 18407761443061026982 14508225 48 18051125896048783086 14840074 17 18193530429454022032 14955137 171 18411981403617823434 15502722 9 18337111267088277647 15842332 3 17989216958176929099 16945 1 18335986445007184322 17134986 127 18121218950470749556 17357779 13 17910654497881053151 17539 30 17690273811827134062 1813 80 18128264384784756366 18785283 64 18335143141179554657 18915476 22 18263094347677400539 19591789 44 17834400398825425050 20101258 96 17979093591063253994 20600515 1 18269278958581201034 20645477 70 18335976541403742199 20671657 53 18265051332177466827 20711985 344 17542784209717856346 21041028 32 18266179439898056925 21285901 2 17337011712618132845 21304303 282 17047074254180120572 21524375 3 17829892388219188344 21665056 4 17689998259974425196 22112679 90 17835551252671443028 2255824 54 18341050812771106519 23114952 82 18260829306516653277 23175994 123 18191026703526990247 23402539 116 18122619449122542714 23419403 2 17751334267026860724 23526113 38 18186803530735564059 23557571 272 17903350408321596982 23559900 14 18408879646961520499 25222932 49 16689146785669850659 2748010 2 18052237523884769850 3060560 45 18264770042026904772 3187 122 17975387163367699992 350125 39 17833551575906719874 3729539 64 18118716368270863364 458136 41 18194697088083382387 46194498 28 18191557849606028631 532947 4 18340214089360914644 5845 1 15320323197657141604 6025842 7 18339076103368745223 6442390 28 17617671285540057099 6669772 16 18197512924904483380 7364860 26 18408886264894135284 81228 2 17762898766829050160 8272917 22 18411985784426345293 84936 31 18411416249807998572 9841814 1 18113893815090969523 > <PUBCHEM_SHAPE_MULTIPOLES> 401.63 6.35 4.8 1.22 7.95 2.63 -0.07 -2.01 0.16 -7.27 0.92 0.33 -0.06 -0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 842.268 > <PUBCHEM_SHAPE_VOLUME> 227.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018095: N-(4-Methylpentan-2-yl)-N-phenylbenzene-1,4-diamine
