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Showing structure for CHEM060079: 2-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]carbonyl}amino)-4,5-dimethoxybenzoic acid
2801411 -OEChem-09192602313D 39 40 0 0 0 0 0 0 0999 V2000 2.1181 -2.4925 -1.8592 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 -0.3078 -0.6865 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1576 1.6854 -0.0312 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5053 0.1187 1.4362 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 -2.1438 0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9703 0.2169 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0715 -2.1010 0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 3.4337 -1.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 2.9113 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 0.1461 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 0.2643 1.0395 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 0.1781 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 1.3631 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 -0.9979 0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 -0.9890 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6084 0.1958 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 1.3719 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 -0.9521 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -0.6619 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -0.0209 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -1.3106 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -0.9752 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 2.6089 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5725 0.5643 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9312 0.3603 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 -2.9629 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 0.4966 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0576 -1.9529 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4706 2.2848 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 1.0280 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -1.4584 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8732 1.3157 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 -3.8401 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -2.4196 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0237 -3.2989 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3186 1.4926 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3309 -0.2590 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6827 0.4710 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 4.2694 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 16 1 0 0 0 0 6 27 1 0 0 0 0 7 18 2 0 0 0 0 8 23 1 0 0 0 0 8 39 1 0 0 0 0 9 23 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 11 19 1 0 0 0 0 11 24 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 31 1 0 0 0 0 24 32 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 27 37 1 0 0 0 0 27 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2801411 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 12 7 10 2 13 11 4 8 3 9 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.18 10 -0.55 11 -0.62 12 0.12 13 0.09 14 -0.15 15 0.08 16 0.08 17 -0.15 18 0.54 19 0.4 2 -0.34 20 -0.14 21 0.18 22 -0.15 23 0.63 24 0.16 25 1.16 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.34 30 0.37 31 0.15 32 0.15 39 0.5 4 -0.34 5 -0.36 6 -0.36 7 -0.57 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 10 donor 1 11 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 23 anion 6 11 19 20 21 22 24 rings 6 12 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <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> 3 > <PUBCHEM_CONFORMER_ID> 002ABF0300000001 > <PUBCHEM_MMFF94_ENERGY> 99.8282 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.811 > <PUBCHEM_SHAPE_FINGERPRINT> 10290309 65 18265050220292652911 10411042 1 18191306199099017851 10498660 4 18190458251467586740 11595378 159 17822562824749387072 12107183 9 17248625284502519032 12236239 1 16950280698328731786 12403259 415 18201991128174246760 12596602 18 16877943858497260472 12616971 3 17022912271712032647 12730499 353 18130792231137325462 12788726 201 18114176377180092441 12838862 33 18262785312518140725 12916748 109 18261676991479690168 13383665 225 18193864585772182740 13402501 40 18413670214417219120 13533116 47 17458336408800231186 15183329 4 11312063144982620976 15927050 60 17478049827220575316 15961568 22 18333736836228895972 17349148 13 17167868551601800379 17980427 23 18187087303298160903 19141452 34 18272092704222421023 21033648 29 18059000783564318888 21033650 10 17825690871333213780 21133410 32 16818624037521776350 21267235 1 18336549430254507923 21315764 268 18259978272101734404 23402539 116 18335978748362863158 23557571 272 18339364063255533749 23559900 14 18272927250258053353 23622692 118 18198619038145334983 335352 9 18408037430272124909 34934 24 18334851681169122683 350125 39 18411701019262554104 3545911 37 18343584023031406938 4073 2 18412269462194570323 4325135 7 18334860515209735052 469060 322 17895773798254178929 5104073 3 18191025590882372585 59755656 215 18273500048455744894 9981440 41 17894916178809643043 > <PUBCHEM_SHAPE_MULTIPOLES> 496.39 15.88 2.89 1.1 9.13 0.49 -0.12 0.25 3.08 -2.88 -1.3 0.37 -0.06 1.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1062.199 > <PUBCHEM_SHAPE_VOLUME> 278.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060079: 2-({[3-Chloro-5-(trifluoromethyl)-2-pyridyl]carbonyl}amino)-4,5-dimethoxybenzoic acid
