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Showing structure for CHEM060369: N-(4-Methoxyphenyl)-2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxamide
2742293 -OEChem-09192607583D 44 46 0 0 0 0 0 0 0999 V2000 -6.4419 -0.4780 0.2282 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 0.6686 -1.8882 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0865 -0.7367 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 1.0262 -0.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 0.3323 0.3257 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 0.6257 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3665 1.5451 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 0.9001 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2051 0.9177 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9909 1.4745 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 0.0244 -2.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7856 -0.3988 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 2.0623 2.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.6176 -0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1372 -1.5887 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0293 0.0628 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -2.6129 0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3120 -2.1454 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6302 0.0549 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7916 -0.1986 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 -0.2143 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 -0.4677 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -0.4756 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8061 -0.9955 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 1.0291 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7478 1.7663 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 1.8136 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 -0.6518 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -0.5708 -2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 0.8089 -3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0167 1.3042 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7334 2.3550 2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 2.9475 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 0.3091 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0859 -1.7616 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 -3.6402 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1806 -2.7033 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 0.2463 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3355 -0.1954 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 -0.2191 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -0.6618 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4416 -1.8991 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8056 -0.1244 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8479 -1.1833 0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 34 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2742293 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 30 31 29 43 35 42 40 44 32 27 3 21 26 33 45 28 17 15 24 18 34 7 14 36 23 25 41 38 16 37 2 20 6 9 10 39 8 12 11 22 5 19 13 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.08 10 -0.15 11 0.18 12 -0.14 13 0.18 14 0.72 15 -0.15 16 0.12 17 -0.15 18 -0.11 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.28 27 0.15 3 -0.36 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 5 -0.55 6 -0.33 7 -0.33 8 -0.09 9 0.44 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 1 12 15 17 18 rings 5 4 6 7 8 10 rings 6 16 19 20 21 22 23 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> 2 > <PUBCHEM_CONFORMER_ID> 0029D81500000004 > <PUBCHEM_MMFF94_ENERGY> 62.8464 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17346875659433234658 10165383 225 12179839490987327005 10299344 5 17894632556201525431 106641 1 15482669109403674359 11315181 36 18409732858825118777 11524674 6 17988923392651749927 12166972 35 18040998462250178548 12236239 1 18186804681818291852 12516196 113 17749387062146922876 12596602 18 18410291424086403464 12760667 363 18342737455793789583 12895836 83 8286204929282219731 12895837 130 9871455539417399778 13073987 5 17632017430097469670 13288520 33 18187081759070140701 13540713 4 16700355013808387853 13540713 5 14275390940632396645 13631057 29 18410008853919477483 13668630 136 18113617859680275918 14068700 675 18334295409346443153 14211702 104 18410582747286512630 14341114 176 16630525120796544080 14556957 393 14924233664162670462 15163728 17 8285386948761401055 15183329 4 13479126891412242916 15188451 53 18411135852804911815 15238133 3 12823302333233017682 15348495 7 17274254071248315995 15461852 350 18040718052931311102 15880784 105 18113901580455410060 17780758 139 18272934921306949313 17844677 252 17060337418581239768 18222031 100 17676486151259280740 18927931 339 17775002384412477053 19784866 240 18114185258997860621 200 152 17313104146405716893 20028762 73 18187082858682768466 20281389 69 10087645892163035999 21033648 29 16271633486680650785 21054139 6 18040151821101058706 21150785 3 17385726915654050358 21315759 40 18187647969183412066 21623969 137 17561369474132657494 21637258 2 18261949756495008703 22182313 1 16772972306620380701 22224240 67 15841550782229490135 23035841 295 18334859420061737123 23198884 109 13117994496714503255 23402539 116 15791727482269017077 23522609 53 17678205752605921693 23559900 14 18190458449579329585 23845131 108 15764469334918012825 3004659 81 17894628192562024059 3418910 222 18202008767764031968 3545911 37 15913321378311073180 397830 11 18200301259884370944 4015057 19 15936702543877165117 4325135 7 17822008696463879082 5104073 3 17273707463761441906 5385378 56 14333136252209606260 54039377 194 17676214610911431675 559249 180 18186518805059245751 57724786 102 13326272819917125802 59682541 35 17346592019223703842 5969126 39 16588015797494684958 999808 66 18060703883651608986 > <PUBCHEM_SHAPE_MULTIPOLES> 476.06 18.92 1.85 1.61 19.75 0.37 0.35 11.41 -5.2 -3.72 -0.85 0.29 -0.36 -0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1016.222 > <PUBCHEM_SHAPE_VOLUME> 268.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060369: N-(4-Methoxyphenyl)-2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxamide
