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Showing structure for CHEM008978: 4-(4-Nitrophenyl)-3,5-diphenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
305607 -OEChem-10091916543D 49 50 0 0 0 0 0 0 0999 V2000 5.4201 0.6848 -1.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 0.6831 1.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7172 0.4328 0.5913 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 0.4433 -0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6849 1.6564 0.0609 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6733 1.6591 -0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -2.6566 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -1.8318 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 -1.8421 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9644 -1.4654 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9778 -1.4612 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 -1.4651 1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6773 -1.4612 -1.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 -0.3264 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 -0.3305 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 -0.7062 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 -0.6995 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 -0.7059 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 -0.6994 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 0.9087 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 0.9089 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8845 1.9258 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6934 2.2072 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8715 1.9309 -1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6815 2.2103 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -3.3349 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 -3.3347 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -1.7571 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -1.7520 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -1.7562 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -1.7515 -2.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -0.4560 -1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6357 -0.4496 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1482 -0.4174 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 -0.4080 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9442 0.6568 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9499 0.6661 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0138 0.9783 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 2.4585 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7751 2.5429 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6689 1.7920 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7088 3.2951 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4751 1.9593 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7607 2.5506 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0052 0.9851 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0011 2.4638 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6576 1.7972 0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6950 3.2985 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 1.9606 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 4 37 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 305607 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 32 59 60 51 31 39 61 53 62 35 52 66 34 5 42 19 2 50 25 49 48 47 29 3 40 41 4 28 57 33 11 45 24 46 26 43 14 65 44 15 13 37 12 27 68 36 8 6 18 55 22 64 38 9 10 56 54 30 63 67 7 58 17 23 21 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.12 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.69 21 0.69 22 0.3 23 0.3 24 0.3 25 0.3 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.37 4 -0.55 5 -0.66 6 -0.66 7 0.29 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 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> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0004A9C700000001 > <PUBCHEM_MMFF94_ENERGY> 80.8649 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16370722651860956254 10554248 39 18058722507805981062 10670039 82 16988566745606768481 11135609 201 18261385650778575333 11823591 26 18410848863064183095 12596602 18 17749112162748941801 12892183 10 15647320888825261443 12895836 83 18201998845961478095 12895837 130 18269556194414231988 12954195 1 12391520733579020835 13668630 136 11887665178899988789 13947930 73 9583220791094969465 14123256 34 9727633912366397733 14359421 15 12319460965533728861 14528608 73 17131256962745449979 14931854 50 16056883519847305738 15183329 4 15769781234072739142 15188451 53 11386367045497235535 15350500 55 18040709230652202333 15519825 34 15358272579829479761 15575132 122 17916304932067510113 17134984 74 13614233785433500884 1768 4 18412272731587420321 18222031 100 12175630577376890938 190975 80 11097857411020194614 19427546 20 18130218372246840055 19438510 23 18334294270805349682 19784866 240 10015862094006352335 20028762 73 8718834193375276024 20526848 3 18410575088958260581 20691028 202 18263925604486352596 21033648 29 18113908160250537230 21298829 104 18343586213956040065 21307412 95 12679171727031801301 21637258 2 8502367832939879519 21756936 100 18335699511433658154 22393880 68 16128648695817559022 23559900 14 14117504476307603483 270888 7 18410854360616644455 3004659 81 12823291286672032079 3014063 24 8646767789873562017 312425 54 15647054837502996145 3472631 163 18272649052141039895 392239 28 15647054901515950754 465052 167 9367046901232147915 5104073 3 15575293106175907882 5385378 56 18040431071585390362 5718773 13 8574423219253919017 57724786 102 18334007268649307686 59682541 52 15985108483645238188 6712543 237 15719391720416295585 7808743 9 18409726291867641274 9689198 14 18410019835586051815 > <PUBCHEM_SHAPE_MULTIPOLES> 482.83 21.73 2.66 1.58 0.25 0.3 0 26.69 0 -0.01 0 0 0.1 -0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 1008.475 > <PUBCHEM_SHAPE_VOLUME> 274.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008978: 4-(4-Nitrophenyl)-3,5-diphenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
