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Showing structure for CHEM060491: 2-{[2-(1-Pyrrolidinyl)-5-(trifluoromethyl)anilino]carbonyl}benzoic acid
2814807 -OEChem-09192609483D 44 46 0 0 0 0 0 0 0999 V2000 -5.6998 -1.1616 -0.2798 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 -2.4812 -1.1297 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 -2.3893 1.0266 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 -2.2517 -0.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 0.7047 -2.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0027 -0.5300 -2.4183 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 2.5785 0.2554 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -0.1594 0.4524 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 3.6277 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 2.7467 -0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7739 4.3108 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 4.1483 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 1.5556 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 0.1791 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 1.8264 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.8400 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4101 -0.5260 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 0.8073 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 -1.6153 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 -1.3143 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 -1.4005 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 -0.8901 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -2.0019 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6357 -0.9847 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 -2.0965 1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 -1.5879 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 -0.2547 -1.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 3.2209 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 4.3337 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 2.6687 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3655 2.0200 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 3.7826 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7522 5.3562 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 4.8926 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 4.2613 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 2.8588 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -1.8855 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 1.0716 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 0.5755 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 -2.4001 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4386 -0.6106 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2413 -2.5669 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0178 -1.6646 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 1.1291 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 2 0 0 0 0 5 27 1 0 0 0 0 5 44 1 0 0 0 0 6 27 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2814807 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 5 12 6 9 3 7 2 4 8 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.34 10 0.37 13 0.1 14 0.12 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 1.16 2 -0.34 20 0.54 21 0.09 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.63 3 -0.34 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.65 6 -0.57 7 -0.84 8 -0.55 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 3 5 6 27 anion 5 7 9 10 11 12 rings 6 13 14 15 16 17 18 rings 6 21 22 23 24 25 26 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> 2 > <PUBCHEM_CONFORMER_ID> 002AF35700000001 > <PUBCHEM_MMFF94_ENERGY> 98.4537 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.73 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 16701721853333368608 11045515 52 18187079508027658341 11552529 35 17902777571458884058 11578080 2 17823393016258575893 12160290 23 17830759559407149473 12166972 35 17894351068730050054 12173636 292 17405427698101418001 12236239 1 18114462271709889554 12553582 1 18341061705203801425 12788726 201 18338250274939876065 13009979 54 18116433640033844362 13140716 1 18340481175453723169 133893 2 18194981844294249521 13583140 156 17485333739978619482 13782708 43 17274545304950127030 13965767 371 16458548003093587760 14081887 123 18054786191701064528 14787075 74 18262527004173025356 14790565 3 17692258435138849057 14931854 50 18192455141073011356 15927050 60 17692251154609041126 16992727 255 17901927670831033477 17349148 13 17967819293094810346 17818456 19 17832136135138128818 1813 80 18131074848369342207 19026451 147 18409450323402637162 20511986 3 18040985203189730847 20600515 1 18200308806284717849 20715895 44 17248073316464774389 21304303 282 17327986929482945309 2132832 1 17968089773186760574 22956985 138 18118666949638495010 23366157 5 18189336951750299245 23419403 2 18044062822341158453 23557571 272 17985265175378172772 23559900 14 18338501045965586201 238918 7 16968870446014137490 3298306 158 17908429408490691236 3886686 26 16968553215752043602 392239 28 18410007707316106216 469060 322 18270410386062903371 6669772 16 17903920307358075204 7471813 234 18334007285865827446 > <PUBCHEM_SHAPE_MULTIPOLES> 506.26 9.48 4.64 1.55 1.8 6.2 0.41 -9.2 -0.41 1.81 -1.32 -2 -0.13 -1.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 1099.8 > <PUBCHEM_SHAPE_VOLUME> 277.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060491: 2-{[2-(1-Pyrrolidinyl)-5-(trifluoromethyl)anilino]carbonyl}benzoic acid
