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Showing structure for CHEM060117: N2,N2'-Diisopropyl[1,1'-biphenyl]-2,2'-dicarboxamide
617193 -OEChem-09192603133D 48 49 0 0 0 0 0 0 0999 V2000 1.3484 -0.5657 -1.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 0.5576 -1.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -0.6671 -0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 0.6617 -0.3185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -0.7209 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 0.7273 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -1.4995 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 1.4935 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -0.0492 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 0.0429 -1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -0.8757 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7174 0.8802 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 -1.3453 1.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 1.3527 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 -2.8796 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 2.8851 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4026 -0.6117 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 1.4656 -0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 0.6063 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -1.4718 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 -2.7368 1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 2.7442 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 -3.5039 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 3.5103 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8665 -0.2867 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 0.2804 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -0.9075 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 0.9008 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -0.7638 2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 0.7720 2.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -3.4839 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 3.4939 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 -0.1756 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6286 -0.4063 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4272 -1.6985 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 1.8687 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 1.9432 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 1.7581 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2171 0.1707 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6355 0.4011 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4406 1.6931 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 -1.8750 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8016 -1.9495 -1.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 -1.7636 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -3.2229 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 3.2310 2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -4.5874 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3102 4.5937 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 27 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 15 23 1 0 0 0 0 15 31 1 0 0 0 0 16 24 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 617193 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 12 3 15 11 16 2 14 17 9 13 7 6 8 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.57 10 0.3 11 0.54 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 0.37 28 0.37 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 4 -0.73 45 0.15 46 0.15 47 0.15 48 0.15 7 0.09 8 0.09 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 10 19 20 hydrophobe 3 9 17 18 hydrophobe 6 5 7 13 15 21 23 rings 6 6 8 14 16 22 24 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> 3 > <PUBCHEM_CONFORMER_ID> 00096AE900000001 > <PUBCHEM_MMFF94_ENERGY> 67.2713 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.597 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17974019641027263116 11961588 58 17605266474690183156 12035758 1 18266741470353463688 121448 382 18338521824621725218 12293681 160 18337953393989386497 12553582 1 18127108815818410447 12716301 132 17897158242006152067 12788726 201 18340772533656213576 13149001 5 18267022932450552776 14787075 74 18411136943715978021 15420108 30 16897362011322607474 17349148 13 18265053536144548930 17492 54 18272092737891245340 192875 21 18337677421636207532 19319366 153 18189050894344170699 19765921 60 17979365153202808576 20600515 1 18121531113188951324 20691752 17 18192965296860732869 21521721 280 18261966223130673953 22182313 1 18050287273387229770 22907989 373 17976580262211549622 229495 10 17248940831191635165 23352939 185 17346881143537071152 23419403 2 18053675946833620672 23558518 356 17981062820688693356 23559900 14 18335145328066942694 298252 57 16805328777271521818 3052486 1 17461145819638346275 3250762 1 17834114521338216562 3323516 105 18270955860042498189 4409770 3 18189916342769990610 484989 97 18190190163740374675 497634 4 15051744054164525284 5845 1 11608674896451818849 6669772 16 18195783362685217008 6992083 37 15097326957829120256 70251023 43 17699868236111871566 > <PUBCHEM_SHAPE_MULTIPOLES> 472.21 7.22 3.79 1.87 0.13 0.02 -0.33 -0.01 5.29 -0.02 -2.22 -0.01 -0.01 0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 997.026 > <PUBCHEM_SHAPE_VOLUME> 266.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060117: N2,N2'-Diisopropyl[1,1'-biphenyl]-2,2'-dicarboxamide
