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Showing structure for CHEM059887: N1-(4-Chlorophenyl)-2-{amino[5-(trifluoromethyl)-2-pyridyl]methylidene}hydrazine-1-carboxamide
2746614 -OEChem-09182623453D 35 36 0 0 0 0 0 0 0999 V2000 -8.8255 1.2993 0.0043 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5664 2.1829 0.0017 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 0.4199 1.0898 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1927 0.4063 -1.0847 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 1.1365 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 -0.8100 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -1.5810 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0226 -0.9562 -0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 -0.4377 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 -2.6630 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0805 0.3079 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -0.6818 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 1.1815 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 0.6754 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 -0.3049 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 -1.0521 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -1.2851 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4775 0.8181 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 -1.1909 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 1.0658 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9980 -0.6926 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1352 1.5641 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2181 0.6848 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 -0.0869 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 2.2578 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 1.3642 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 -1.7819 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5348 -2.2654 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 1.8087 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -1.8235 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8322 -1.3896 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2930 2.6397 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1383 -1.9616 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -3.1593 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 -3.2389 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 18 1 0 0 0 0 5 24 2 0 0 0 0 6 15 1 0 0 0 0 6 24 1 0 0 0 0 6 30 1 0 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 33 1 0 0 0 0 9 17 2 3 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 27 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 23 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2746614 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 10 6 4 13 11 3 8 12 7 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.18 10 -0.85 11 -0.14 12 0.4 13 -0.15 14 -0.15 15 0.12 16 0.16 17 0.41 18 1.16 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.69 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.37 31 0.15 32 0.15 33 0.37 34 0.4 35 0.4 4 -0.34 5 -0.57 6 -0.55 7 -0.62 8 -0.37 9 -0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 10 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 3 9 10 17 cation 6 15 19 20 21 22 23 rings 6 7 11 12 13 14 16 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> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 10 > <PUBCHEM_CONFORMER_ID> 0029E8F600000001 > <PUBCHEM_MMFF94_ENERGY> 62.7164 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.653 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17894351081182512872 10411042 1 17834395623772338470 10595046 47 18341048532829358963 106641 1 12179848325365764022 10670039 82 15769501941530161915 10835480 77 18335697188462648941 10968037 39 18413107256717719431 11315181 36 18202284698437959993 11638347 137 16298100961013080128 11719270 70 18271803493445737962 12236239 1 18272368663611882127 125118 31 18259988158277627885 12838862 33 18340751702611458977 13167372 99 18411419466643726489 13533116 47 17168135681488009034 13668630 136 12319729268372365885 13673619 4 10807933765091804219 13685833 64 8935002572698434782 14123256 10 18202002127284668233 14251764 18 18186800292166354349 14251764 46 15140681375954314169 14933364 13 18411139130286841397 15183329 4 18060421305042273145 15419008 145 18115856435416627904 15461852 350 17632571674621577189 15690457 1 11025803115475263777 1577012 14 18342168969089707191 16989713 51 17416676042437353799 17093844 174 17676207966928729593 18006028 8 10809338949288666262 20157964 124 18412265017430452178 20281389 69 18186517687571274237 21150785 3 16128653055351431549 22224240 67 17967531289519688523 22956985 138 12326172333513112408 23035841 295 10087640399369031479 23559900 14 18341323479703836297 23576562 1 16915923228257936497 246663 6 11024105460995138573 33532 11 9655582902524267332 3545911 37 18411419527031679382 4073 2 18186526518472967379 4325135 7 18411136935685244845 4340502 62 16587739837715197402 5758199 1 18187085052977968275 59682541 35 18113624504210694665 59682541 52 17346331371355379742 59755656 520 17821722874996518299 636775 72 18337110048378927589 > <PUBCHEM_SHAPE_MULTIPOLES> 443.18 25.78 1.81 0.65 11.5 0.29 0 -11.01 0.07 -0.54 0 -0.42 -0.04 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 941.451 > <PUBCHEM_SHAPE_VOLUME> 249.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059887: N1-(4-Chlorophenyl)-2-{amino[5-(trifluoromethyl)-2-pyridyl]methylidene}hydrazine-1-carboxamide
