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Showing structure for CHEM060354: N1-[3,5-Bis(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)benzylidene]hydrazine-1-carboxamide
9580640 -OEChem-09192607413D 40 41 0 0 0 0 0 0 0999 V2000 -7.6464 -1.4227 -0.0036 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3953 -2.8243 -1.0872 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 -2.8127 1.0873 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1726 3.0352 -0.0005 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 3.4156 1.0850 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 3.3962 -1.0894 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2827 -0.6159 -0.0025 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7310 1.1775 -1.0904 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7117 1.1790 1.0841 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 1.0560 0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -0.9485 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -0.9896 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 -0.4163 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2915 -1.0006 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 1.2932 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 -0.5046 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5744 0.3652 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 -1.4385 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2086 0.8553 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4048 -1.9926 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8359 2.7532 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9668 -0.0161 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 -0.8338 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 -1.3755 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9459 0.9344 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 -1.7843 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 0.5256 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -0.1714 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 0.4205 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9088 -1.2596 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6062 0.7064 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 -2.5033 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 1.6259 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -1.9572 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4351 -2.1307 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 1.9957 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -2.8471 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 1.2884 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -2.3502 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6271 -2.0023 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 21 1 0 0 0 0 7 29 1 0 0 0 0 8 29 1 0 0 0 0 9 29 1 0 0 0 0 10 28 2 0 0 0 0 11 16 1 0 0 0 0 11 28 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 40 1 0 0 0 0 13 30 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 35 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 30 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9580640 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 4 5 2 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.34 10 -0.57 11 -0.55 12 -0.37 13 -0.51 14 -0.14 15 -0.14 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 1.16 21 1.16 22 -0.14 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.69 29 1.16 3 -0.34 30 0.3 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.06 4 -0.34 40 0.37 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 10 acceptor 1 11 donor 1 12 donor 1 13 acceptor 6 14 15 16 17 18 19 rings 6 22 23 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0092306000000001 > <PUBCHEM_MMFF94_ENERGY> 59.2912 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18194683666094914994 100830 39 18411136892335151681 10299344 5 18343866640823359334 10411042 1 18266460005344033587 10595046 47 18408602535175970234 10669705 176 18342741780593592462 10835480 77 18341892926971877572 11101153 10 18335703905433024669 11315181 36 18187364333706256503 11524674 6 16056881368744444319 12082328 90 18411698768535966014 12089408 11 18113900447654506538 13073987 5 18408603634619071594 13885169 127 18410012126468136002 14118638 360 18408037398978804074 14251764 18 18114180852625347230 14251764 46 18114179756681095803 14512766 119 18267307521427233972 14933364 13 18412826876461855506 15183329 4 17458339750099975696 15328684 2 17968361352559478440 15461852 350 18412269445536206598 1577012 14 18261108531104509226 16989713 51 17702934963716619671 17093844 174 18187365403010707953 17686467 74 18187645868090069577 17844677 252 18411986866394197985 18335252 98 18343587347832537806 21130935 74 18335981970332562778 21236236 1 18410011010182548119 21315763 28 18409448107283869494 21792961 116 17704073958688200170 22224240 67 17240198859669294890 23081809 10 17894916200500756406 24771293 8 17967538974107569260 249057 25 17822021924989207053 335507 130 18342739650031565358 3663271 9 18261108543889379346 4073 2 18187372012744415490 4325135 7 18410011069922168118 444735 82 18409450328473811612 5758199 1 17822294565919965290 6691757 9 16298394564787582898 67123 10 18410012165639845334 9831232 110 18056766430198999454 99344 41 18409448047265590786 > <PUBCHEM_SHAPE_MULTIPOLES> 531.11 29.72 3.01 0.75 43.45 1.78 0 -0.29 -0.06 -8.1 0 -0.1 0.1 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1145.151 > <PUBCHEM_SHAPE_VOLUME> 292.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060354: N1-[3,5-Bis(trifluoromethyl)phenyl]-2-[4-(trifluoromethyl)benzylidene]hydrazine-1-carboxamide
