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Showing structure for CHEM061483: N'1-(4-Pyridylcarbonyl)-3-(trifluoromethyl)benzene-1-carbohydrazide
728099 -OEChem-09202601233D 32 33 0 0 0 0 0 0 0999 V2000 -5.7660 1.5685 0.0033 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 2.1481 1.3113 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 2.3988 -0.8400 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -2.5576 0.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 1.7632 0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3477 -0.3917 -0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -0.5079 -0.2414 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 0.0613 0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -1.2830 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8208 0.1759 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -0.0044 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -2.3813 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 -0.9225 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 -2.2010 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -1.4716 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 1.5427 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 0.4320 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 0.6314 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 1.4743 -0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -0.7890 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1288 1.2379 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -0.9241 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8203 0.8673 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 -3.3850 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7319 -0.8024 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7585 -3.0561 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 0.4784 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -1.4303 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 2.4415 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 -1.6243 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8356 2.0144 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2883 -1.8573 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 15 2 0 0 0 0 5 18 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 7 18 1 0 0 0 0 7 28 1 0 0 0 0 8 21 2 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 10 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 728099 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 7 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.34 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 1.16 17 0.09 18 0.54 19 -0.15 2 -0.34 20 -0.15 21 0.16 22 0.16 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 28 0.37 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 4 -0.57 5 -0.57 6 -0.43 7 -0.43 8 -0.62 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 6 8 17 19 20 21 22 rings 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 5 > <PUBCHEM_CONFORMER_ID> 000B1C2300000001 > <PUBCHEM_MMFF94_ENERGY> 54.71 > <PUBCHEM_FEATURE_SELFOVERLAP> 37.052 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17834676377025673511 10595046 47 18264768934146686878 11315181 36 18187645859473547022 12107183 9 18120085079400024586 12236239 1 18333448759802450602 12390115 104 18342189847146804747 12403259 415 17917144008955710986 12596602 18 17313106384009786513 13073987 5 18335982068936981578 13167372 99 18409165511573915200 13167823 11 18337387240349538826 13177829 73 18411136913967711256 13785724 45 17905321824450283634 14251764 18 18333449863408604934 14251764 75 17696484979411122801 14466204 15 18410571764980569360 14790565 3 18334015003985127956 15042514 8 18121783004785283811 15183329 4 18408038507628459794 15196674 1 18410292532076870870 15778101 99 18413393116365480889 17844677 252 18338804540870370956 19489759 90 18272088326769843339 20281389 69 18333448742285289516 20621476 66 18410015411780643832 21033648 29 17703494589153791706 21236236 1 18410854382481780279 21279426 13 18340491058753589990 21315764 268 18339917237689608276 21421861 104 17895462619694878762 23081809 10 18040715900936450358 23402539 116 18342172284619271660 23536379 177 18409165528585180818 23559900 14 18199178671344676264 23569943 247 16879330244086986626 2838139 119 18271518724281553709 3004659 81 18334576846359421106 350125 39 18411701019573342211 3545911 37 18343866614915963731 4073 2 17968381264407514266 4214541 1 18411418435867282645 441001 317 18343021099143123531 5104073 3 18261387884441073266 5283173 99 18343020004042975672 559249 180 18411978053332705906 59755656 520 17458063772618399619 6299153 45 18336262319800507914 6327066 14 18263355890312836005 6328613 192 18335426811539266164 7226269 152 18202566155074622592 9965369 4 18409726231954201738 9981440 41 18408047316559658779 9996256 80 18411420643855428411 > <PUBCHEM_SHAPE_MULTIPOLES> 404.25 16.21 2.54 0.71 14.38 0.11 0.05 4.83 -0.1 -3.31 0.06 -0.2 0.14 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 872.65 > <PUBCHEM_SHAPE_VOLUME> 221.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061483: N'1-(4-Pyridylcarbonyl)-3-(trifluoromethyl)benzene-1-carbohydrazide
