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Showing structure for CHEM045641: N-(2-aminoethyl)-5-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
71433885 -OEChem-10101916353D 44 46 0 0 0 0 0 0 0999 V2000 6.4043 0.7152 -2.1425 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8379 -1.2881 -0.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6601 -0.3433 2.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 -2.0026 -0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9661 0.1671 2.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 0.7833 0.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4988 2.4572 -0.1724 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -0.6933 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 0.0728 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5456 -0.8071 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -2.0840 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 -0.1426 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -0.3939 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 0.1591 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9618 0.3383 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 1.5421 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9304 -0.4766 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -0.1333 1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 -3.3863 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2419 0.2812 -1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 0.6420 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5732 1.2520 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 0.5886 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 0.7672 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1526 1.9849 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -2.7897 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 -0.3809 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 2.0297 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 1.9297 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 1.8499 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -3.6674 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -4.1846 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -3.3433 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 0.2530 3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8532 0.1461 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 0.7792 2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 1.3834 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5131 1.9169 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1988 0.3941 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1644 1.0054 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 2.8393 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 1.3237 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1026 1.6639 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8915 2.9013 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 34 1 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 37 1 0 0 0 0 7 25 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 3 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71433885 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 3 11 14 8 16 20 12 13 9 15 5 7 4 2 19 10 18 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.19 10 -0.09 11 -0.33 12 -0.01 13 -0.11 14 0.03 15 0.12 16 0.18 17 0.72 18 0.62 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 0.3 23 0.19 24 -0.15 25 0.27 26 0.27 27 0.15 3 -0.57 34 0.37 35 0.15 36 0.15 37 0.37 4 0.03 40 0.15 43 0.36 44 0.36 5 -0.55 6 -0.73 7 -0.99 8 -0.2 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 5 4 8 9 10 11 rings 5 5 12 14 15 18 rings 6 14 15 20 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 53 > <PUBCHEM_CONFORMER_ID> 0441FE9D00000001 > <PUBCHEM_MMFF94_ENERGY> 57.661 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.91 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18114188510831766937 10835480 77 17417807387966711584 11273773 42 17386867169537068308 11545043 162 17987520475574730762 11796584 16 18273218612746046550 12011746 2 17703789206667370993 12166972 35 12679452093458322771 12236239 1 17676483973394201158 12390115 104 18272376326350502953 12403259 415 17846214492710810379 12596602 18 17385730183966284201 12616971 3 17023172851989118642 13782708 43 17488742410033170246 14251764 18 17822010913595236869 14341114 328 17530964691536468672 14931854 50 17202761493723814625 15003188 100 17060325349707300593 15238133 3 18408598171747433112 17844677 252 18198907105231784434 190975 80 13407091309456480737 200 152 16298651876399890486 20681677 155 18408040736157525323 21033648 29 17560790078459088602 21279426 13 17846509114487715606 21315764 119 18339657676416491518 21521239 73 14979950354968910605 21623969 137 14851603284526608376 21792961 116 17489321789327761532 22122407 14 17458643193629632013 221357 26 16200430238958195801 2215653 11 16773799190650315596 22224240 67 15502380036663392169 23175994 123 17059783328992050818 23522609 53 17604164695668179404 23559900 14 17917715707651973278 2838139 119 16128381454588801409 5104073 3 17532087370724475672 542803 24 17822008731261084166 59682541 52 16343422804166007389 > <PUBCHEM_SHAPE_MULTIPOLES> 475.55 16.34 2.17 1.49 4.08 1.23 0.33 -11.31 -1.97 5.03 -0.19 -2.45 -0.22 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1034.372 > <PUBCHEM_SHAPE_VOLUME> 261.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045641: N-(2-aminoethyl)-5-[(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
