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Showing structure for CHEM060387: N'2-[3-(trifluoromethyl)benzoyl]-5-(trifluoromethyl)pyridine-2-carbohydrazonamide
2746605 -OEChem-09192608263D 36 37 0 0 0 0 0 0 0999 V2000 -7.0186 -1.5991 -0.1155 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 -2.0637 -1.5015 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1666 -2.4692 0.6202 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2296 1.1755 -0.5499 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4328 -0.3228 1.0050 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2798 -0.9338 -1.0763 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 2.6019 -0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 0.3996 0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3288 -1.4509 0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 0.5311 0.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6922 -1.7682 0.7153 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1735 1.2839 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 -0.1900 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 0.0114 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 2.3549 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9245 0.8812 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2921 -0.1341 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6303 -0.3513 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 2.1536 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 1.4945 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6611 -1.5504 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 0.9695 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 0.8643 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -0.5235 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6676 -1.3106 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7726 -0.0539 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 -0.8375 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 3.3530 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9983 0.7443 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 2.9874 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 1.9174 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 1.7298 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2409 -2.2048 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -0.4918 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -2.5290 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 -1.9836 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 20 2 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 34 1 0 0 0 0 9 18 2 0 0 0 0 9 25 1 0 0 0 0 10 24 2 3 0 0 0 11 24 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 30 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 25 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2746605 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 3 10 6 9 4 7 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.34 10 -0.51 11 -0.85 12 0.09 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.4 19 -0.15 2 -0.34 20 0.54 21 1.16 22 -0.15 23 -0.15 24 0.41 25 0.16 26 1.16 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.4 36 0.4 4 -0.34 5 -0.34 6 -0.34 7 -0.57 8 -0.37 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 11 donor 1 7 acceptor 1 8 donor 1 9 acceptor 3 10 11 24 cation 6 12 13 14 15 16 19 rings 6 9 17 18 22 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0029E8ED00000001 > <PUBCHEM_MMFF94_ENERGY> 61.6309 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18410577279396641929 10411042 1 18268147755650140431 10595046 47 18408604734198913912 11315181 36 18412265034900517313 11488393 25 17273151097808893646 11524674 6 16343983624474909927 12091667 2 17385445397559238285 12166972 35 18335142007699442628 12236239 1 18410856538639849740 13288520 33 18412262853241435325 13533116 47 16950838108159463872 13631057 29 18413386553940380323 14251732 16 18413107273349215808 14251764 18 18113336415079260824 14461889 52 18341043095442993370 14933364 13 18272653433129176160 15183329 4 17821725044007295618 15250474 111 18262223435853506475 1577012 14 18260265214191361560 17780758 139 17917998265920610321 18681886 176 18410570712777073888 19489759 90 11169919377108249213 21054139 6 18261109681617914578 21130935 74 18341328886877887834 21236236 1 18411138035233854291 21267235 1 18410014377663852523 21315759 40 18040998411058223608 21623969 137 16917074338915386438 23081809 10 18114180805085087266 23522609 53 18191897589593280532 23559900 14 18340195406554429081 24771293 8 18187650219778580108 335352 9 18411131426081214597 397830 11 17059476573711306890 4015057 19 17604440703262745937 4073 2 18259993660146467602 4325135 7 18408041805931189285 445580 167 18335421318054373364 5104073 3 18342732992726593009 5372103 7 12821640865177312635 5969126 39 16877936118570645765 59755656 520 17167580505383338202 67856867 119 18334299798508160101 7062679 117 18409167710359819931 7226269 152 10953450830524411351 7495541 125 17988920093583590136 9996256 80 18409728439704327340 999808 66 17822584893304457803 > <PUBCHEM_SHAPE_MULTIPOLES> 465.63 21.85 2.33 0.79 16.54 0.06 0.08 4.12 1.55 -4.17 0.03 0.09 0.18 -1.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1007.909 > <PUBCHEM_SHAPE_VOLUME> 254.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060387: N'2-[3-(trifluoromethyl)benzoyl]-5-(trifluoromethyl)pyridine-2-carbohydrazonamide
