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Showing structure for CHEM060366: 4-(Tert-Butyl)-N-{4-[3,5-bis(tert-butyl)-1H-pyrazol-1-yl]phenyl}benzamide
2742048 -OEChem-09192607543D 69 71 0 0 0 0 0 0 0999 V2000 -2.3700 0.3629 2.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 0.0268 -0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4614 1.1747 -0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 0.1369 -0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 -2.4532 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8203 1.7583 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 -1.0823 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 0.7686 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 -0.6279 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 -2.7243 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1572 -2.8476 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 -3.5154 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3783 3.2607 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7181 1.7323 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7673 1.5004 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3746 0.0540 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2738 0.1454 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -0.0460 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 0.1815 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7795 0.1756 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7880 1.5869 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0713 -0.5209 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5883 -0.6391 -1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -0.0184 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 0.2090 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 0.1087 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 0.8476 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8959 -0.4713 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1138 0.2284 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 0.8745 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 -0.4446 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 0.2577 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7558 -1.2134 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9618 -3.8005 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 -2.2918 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0796 -2.3276 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -2.4619 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 -3.9391 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -2.5188 -1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 -4.5353 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 -3.4786 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 -3.3401 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 3.9342 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7910 3.4060 -1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7563 3.5689 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1769 0.7468 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5266 2.4698 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 1.9498 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5757 2.2388 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2276 0.5075 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2070 1.5483 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 -0.1375 -2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1701 0.2650 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7165 2.1898 0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2170 2.1025 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8422 1.5905 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0058 0.0401 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1357 -0.5938 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7059 -1.5358 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6653 -0.6271 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0950 -0.2012 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2976 -1.6934 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -0.0956 -2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 0.3106 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1015 1.3578 1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1728 -1.0149 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 1.4091 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8604 -0.9942 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 0.0993 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 4 69 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 52 1 0 0 0 0 19 25 2 0 0 0 0 19 53 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 27 30 1 0 0 0 0 27 65 1 0 0 0 0 28 31 2 0 0 0 0 28 66 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2742048 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 6 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.57 16 -0.02 17 0.14 18 -0.15 19 -0.15 2 0.59 20 -0.14 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 -0.15 29 0.09 3 -0.71 30 -0.15 31 -0.15 32 0.54 33 0.15 4 -0.55 5 0.18 52 0.15 53 0.15 6 0.18 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.37 7 -0.33 8 0.11 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 3 acceptor 1 4 donor 4 17 21 22 23 hydrophobe 4 5 10 11 12 hydrophobe 4 6 13 14 15 hydrophobe 5 2 3 7 8 9 rings 6 16 18 19 24 25 26 rings 6 20 27 28 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 0029D72000000001 > <PUBCHEM_MMFF94_ENERGY> 136.36 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.671 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16153708760553255700 10162869 55 18337386149306247493 10165383 225 18261678160555119180 10299344 5 18060419110461489055 10411042 1 17977103462976836698 10595046 47 18272937085321938401 10835480 77 18334017219623867512 10951579 204 16444751532924923047 10952577 141 17389688576999940980 11181472 205 18200319793233021561 11315181 36 18131072645953173585 11443803 9 17704068530709270558 11719270 70 17060336280478203615 12089408 11 17989207040939089381 12144603 126 18131638876982203241 12236239 1 17989490706217271736 12373685 5 18261663857080062971 12522641 33 18186522120779493842 12838862 33 15864339290613377429 13383665 225 17459488675516819436 13533116 47 18342174423502909930 13811026 1 17894916230823665787 13835254 42 18261392174898104836 14118638 360 18411985723848884633 14251764 18 17918274247317501291 14400156 350 17459201819135841596 14400156 413 18335692824069800164 14675020 138 16153704315325077386 15183329 4 17988923354112471099 15276724 80 18410291381147767205 15328684 2 17488751056234717923 15328829 1 17917712439182439597 15419008 91 17530954800912939733 15439362 3 17768805713447823072 15510794 2 17749113288088713843 1577012 14 17988650653754031017 15840311 113 18412266151549732292 16120349 18 18409726287678201628 18365409 1 18199750421718281806 18681886 176 16630522968316374256 19315958 150 18333454248285695963 20105231 36 13902192599620088773 20157964 124 18408606959371560324 20771845 140 16988554655912861166 20771845 171 17560813117238502388 21049683 118 18194665185878536106 21150785 3 18202565098802707217 21267235 1 15410898479115482489 21344244 78 18129369412089109082 21781051 124 15770059436548180182 21781055 127 14418412114374461632 21792934 111 16008735897293493896 22224240 67 17967813872682104346 23081809 10 18060423474021648721 23516275 137 17987540150862930495 23522609 53 17845397503821269881 23576562 1 17202193213199156557 255183 451 17984714325218511142 3004659 81 17132112459710848905 3633792 109 18261111825402272177 4073 2 18261396688744838691 4093350 32 18187080641893470522 4149490 64 18260266343562896754 4197921 191 18202566155438274793 4340502 62 18260831506020060554 4403749 210 17972044901601731378 4516262 110 18341331176222024564 45377200 153 15841266064811090559 4625314 4 18411982468294887718 4874694 18 18260545649659990515 504579 68 17917993897137361021 6523845 18 14117518714466808428 9658208 31 14404890410976334678 9962374 69 18339918209064815358 > <PUBCHEM_SHAPE_MULTIPOLES> 637.73 29.48 2.59 1.41 41.1 1.45 0.04 -10.34 -4.64 -7.89 0 0.89 0.03 -1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1359.319 > <PUBCHEM_SHAPE_VOLUME> 358.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060366: 4-(Tert-Butyl)-N-{4-[3,5-bis(tert-butyl)-1H-pyrazol-1-yl]phenyl}benzamide
