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Showing structure for CHEM060058: N1-(2,6-Dichlorobenzoyl)-2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine-1-carboxamide
2798470 -OEChem-09192602013D 40 41 0 1 0 0 0 0 0999 V2000 -3.1104 -2.9188 0.2160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 1.9215 -0.7275 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -2.0483 -1.5162 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -1.0425 0.2310 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 -2.7159 0.4740 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 0.9641 3.2112 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3844 2.0723 2.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6954 0.7975 -2.0762 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2344 -0.3694 -2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0832 1.9596 -0.3128 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.1461 1.4716 0.0779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 1.2888 2.1568 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1814 0.4716 -0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 1.0858 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 0.7495 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -0.6646 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 0.5361 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9033 -0.1221 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7396 -0.3354 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 3.2109 -1.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5304 -1.5963 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 0.9021 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.5384 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2282 -0.1334 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4085 -1.7937 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4447 0.3486 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5063 -2.1747 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5425 -0.0323 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5733 -1.2940 1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1754 0.7790 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -0.3979 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -0.7479 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 3.8552 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 3.0362 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 3.7609 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 1.5801 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2872 0.6104 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5462 -3.1541 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 0.6417 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4281 -1.5905 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 21 1 0 0 0 0 4 21 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 8 22 2 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 M CHG 2 6 -1 12 1 M END > <PUBCHEM_COMPOUND_CID> 2798470 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 20 17 14 18 8 2 6 16 10 12 4 11 13 7 19 3 9 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.18 10 -0.49 11 -0.41 12 0.91 13 -0.49 14 0.1 15 0.13 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.37 21 1.16 22 0.69 23 0.09 24 0.54 25 0.18 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.15 31 0.15 32 0.15 36 0.37 37 0.37 38 0.15 39 0.15 4 -0.34 40 0.15 5 -0.34 6 -0.52 7 -0.52 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 11 donor 1 13 donor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 14 15 16 17 18 19 rings 6 23 25 26 27 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 002AB38600000001 > <PUBCHEM_MMFF94_ENERGY> 101.1096 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.808 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18411984680978446529 10498660 4 9367354755533928751 10693767 8 16009581358133664946 10928967 22 17241031223946118627 11135609 12 18408038529013690500 11545043 162 18412261736070059425 11796584 16 18335699399753543342 12107183 9 18337119969225269713 12403259 118 14189283911383831285 13103583 49 16774071895319463620 13150687 139 13984672434708228466 13402501 40 18408326574800468206 13673619 4 17822015324125723621 13675066 3 18130504236532095845 13690498 29 17458060452423680239 13782708 43 18199192978930830451 13911987 19 12324240590350888945 13955234 65 18269272546733299560 14251764 30 18187367618728477575 14341114 176 18410296943103554197 14420673 8 18261117353089024443 14767858 380 14851608777926916766 14950920 106 17559962180980258627 15183329 4 15285360617621368450 15238133 3 14045738262009968410 15348495 7 17846216717493456651 15475509 84 16558755585566940368 15537594 2 16660638540635980529 15799311 1 15936129647369875297 15961568 22 9871752390240172211 16991981 162 13336106783091483319 17492 89 18117565252515942911 17980427 23 13973955502365387272 20567600 254 9439401324549089284 21033648 29 18130781266418362129 21521239 73 15574713561386655770 22950370 63 17967255308191167669 23516275 137 17097509595928632531 235170 7 11603084077561495467 23522609 53 16444204001519238477 23559900 14 18336827597594736661 2838139 119 8574419895117958898 3004659 81 17748829626488034158 341906 21 12247687109966676441 351380 3 17240199954384470259 4107672 100 17458909211086791725 439807 62 17749111062800126179 44880168 125 18409445899840043447 465052 167 18335711562847575431 58260988 587 18193564595756038664 653340 110 12822200541099434107 6823239 73 18334009518921656992 7970288 3 18260831483711943154 8863177 126 18411140281074670427 960060 61 15574703729684450665 > <PUBCHEM_SHAPE_MULTIPOLES> 535.32 17.13 2.82 1.96 5.04 0.27 1.07 10.86 1.28 0.09 -0.16 -1.74 -0.53 1.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 1132.685 > <PUBCHEM_SHAPE_VOLUME> 302.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060058: N1-(2,6-Dichlorobenzoyl)-2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine-1-carboxamide
