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Showing structure for CHEM061242: N1-(4-Chlorophenyl)-2-{[3-chloro-5-(trifluoromethyl)-2-pyridyl]carbonyl}hydrazine-1-carboxamide
2801396 -OEChem-09192621423D 34 35 0 0 0 0 0 0 0999 V2000 -2.6880 -2.0022 2.1918 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9071 1.2643 0.6646 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0191 0.7145 1.1564 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2896 2.3879 -0.0148 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1197 0.6444 -1.0147 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -2.4918 -0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 1.0670 0.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4497 -0.6469 -0.5371 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8924 0.0669 -1.2285 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1309 -0.3472 -0.5226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 -0.7989 -0.7075 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9685 0.3943 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -0.7089 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 -0.4212 0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 -0.9929 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -0.1955 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 0.6051 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1471 -1.2726 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3160 1.0212 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9237 1.0298 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8432 -0.9693 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -0.0184 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2126 1.4812 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1322 -0.5180 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3169 0.7073 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -0.6123 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 1.2324 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 -1.5481 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 1.6844 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7140 -1.9261 -1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 0.6571 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 -1.6836 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3428 2.4380 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9834 -1.1315 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 6 18 2 0 0 0 0 7 22 2 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 31 1 0 0 0 0 11 22 1 0 0 0 0 11 32 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 27 1 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 21 24 2 0 0 0 0 21 30 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2801396 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 9 13 19 17 10 18 16 11 3 8 20 5 7 15 12 14 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 -0.43 11 -0.43 12 -0.14 13 0.4 14 -0.15 15 0.18 16 0.12 17 0.16 18 0.54 19 1.16 2 -0.18 20 -0.15 21 -0.15 22 0.69 23 -0.15 24 -0.15 25 0.18 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.34 30 0.15 31 0.37 32 0.37 33 0.15 34 0.15 4 -0.34 5 -0.34 6 -0.57 7 -0.57 8 -0.55 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 10 donor 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 16 20 21 23 24 25 rings 6 9 12 13 14 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 6 > <PUBCHEM_CONFORMER_ID> 002ABEF400000001 > <PUBCHEM_MMFF94_ENERGY> 60.8419 > <PUBCHEM_FEATURE_SELFOVERLAP> 42.185 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17313107470815697828 10076449 9 14189289396842967783 10319926 262 17822579411786418835 11089746 13 16128376004496945706 11315181 36 16200152127104128267 11524674 6 15140966162192808769 125118 31 18409451401835678076 12616971 3 15068628222665144318 13288520 33 9439400225528156255 13533116 47 18188204283027778570 13668630 136 8286204950783598832 13673619 4 11025796500645587206 14123256 10 12607404394666302860 14178184 131 12396888609090874009 14251764 18 17676205775287782707 14556957 393 15267351746698166633 14729087 3 18412543206208477284 14856354 85 16515689974011974338 14933364 13 18411419518684396444 15142383 8 18412262844704319800 15183329 4 15913331295131908554 15348495 7 18041564766736062112 15461852 350 17489305329894654239 15510794 2 18408889547246551710 15537594 2 15068335735291534162 15716309 27 13334736829929950238 16110190 28 17749113339153541836 17093844 174 18409729594618305883 18643901 69 10592043570567083649 20281389 69 18410291398121329700 21033648 29 18340195401842074456 21150785 3 13039188121996283776 21267235 1 10665227042957941846 220451 1 16153425069684468410 22288116 15 16558738049563461237 23035841 295 14345796054386764464 23081809 10 14836136429111301366 23522609 53 14635451333495399574 23576562 1 15553586569881661728 246663 6 12685090372306491656 2838139 119 18273493464518916837 300161 21 17989205971592816934 4073 2 18260552268642404370 4093350 32 18114739348835314394 4325135 7 9007056868307085016 5104073 3 16878800437778683876 5385378 56 18114462254150271122 58260988 114 13551771685701563097 59755656 520 18412820296561993767 6009941 240 18187367657736650626 636775 72 18411136901416144929 9953998 17 17385721430722363416 999808 66 10881404223018146417 > <PUBCHEM_SHAPE_MULTIPOLES> 464.74 25.01 1.75 1.2 21.96 0.26 -0.35 -12.28 -3.68 -1.49 -0.38 -1.03 0.37 1.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 978.229 > <PUBCHEM_SHAPE_VOLUME> 264.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061242: N1-(4-Chlorophenyl)-2-{[3-chloro-5-(trifluoromethyl)-2-pyridyl]carbonyl}hydrazine-1-carboxamide
