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Showing structure for CHEM042757: 4-Methyl-2,6-bis-p-tolylamino-5-(2-trifluoromethyl-phenylazo)-nicotinonitrile
11605744 -OEChem-10101914433D 60 63 0 0 0 0 0 0 0999 V2000 -4.8396 -1.8964 -2.4332 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 -0.2518 -2.7352 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0273 -1.7689 -1.2275 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 -0.7736 1.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 2.0831 0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 0.6654 0.8126 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 1.3006 0.9449 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7036 0.9391 -0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 5.3035 -0.4298 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 2.7794 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 1.5242 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 0.5097 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 1.9004 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 2.9787 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -2.0685 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 1.2151 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 3.9031 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -3.0932 2.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -2.3438 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 1.4035 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 0.1686 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -4.6486 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3517 -0.5009 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 -4.3800 1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3202 -3.6305 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6183 0.5456 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 -0.6894 -1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 0.7145 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 -0.2298 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5308 4.2647 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -6.0245 0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 -1.4182 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 1.4507 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1131 -0.4394 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0227 -1.0295 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1383 1.2411 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8090 0.2960 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -0.7332 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5997 2.9505 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 4.0104 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 3.7549 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9191 4.8524 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6886 -2.8980 2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0253 -1.5721 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 2.2143 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0368 0.0107 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -5.1652 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -3.8284 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6212 0.7014 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 -1.5005 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -5.9972 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 -6.5423 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -6.6077 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5158 -2.2660 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 -1.8009 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4144 -0.9000 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2961 2.2131 1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 -1.1696 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6819 1.8171 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8735 0.1340 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 9 30 3 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 24 1 0 0 0 0 18 43 1 0 0 0 0 19 25 2 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 21 27 2 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 22 31 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 32 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 36 1 0 0 0 0 33 57 1 0 0 0 0 34 37 1 0 0 0 0 34 58 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11605744 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 58 40 7 55 44 29 20 43 38 27 59 11 34 54 28 41 56 48 17 6 39 9 16 49 36 30 8 46 32 24 31 42 51 47 25 26 21 37 13 60 35 5 15 18 52 22 14 45 50 33 57 19 23 4 12 2 53 3 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 51 1 -0.34 10 -0.14 11 0.18 12 0.41 13 0.41 14 0.07 15 0.1 16 0.1 17 0.14 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 -0.14 3 -0.34 30 0.48 31 0.14 32 0.14 33 -0.15 34 -0.15 35 1.16 36 -0.15 37 -0.15 38 0.4 39 0.4 4 -0.6 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 7 -0.18 8 -0.18 9 -0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 4 cation 1 4 donor 1 5 donor 1 9 acceptor 3 5 6 13 cation 6 15 18 19 22 24 25 rings 6 16 20 21 23 26 27 rings 6 28 29 33 34 36 37 rings 6 6 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <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> 12 > <PUBCHEM_CONFORMER_ID> 00B116F000000001 > <PUBCHEM_MMFF94_ENERGY> 126.1637 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.672 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18336841796788428473 102385 1 17687181989836745624 10483366 6 18411141320720675658 11135926 11 18337950100182077807 11445158 3 17172974752363328037 11488393 25 17970891294027964290 11578080 2 17606391052417363061 11991303 11 17386016121045120794 12202916 173 18272655628453797734 1361 2 18411140238467681248 13726171 33 17700707163847536737 14068700 675 18131355193955004760 14289585 56 18114165450493284333 14725015 67 18340769227064015696 15274700 242 18268126731363148906 15420108 30 17554911878796758377 15775530 1 17617939579057064560 15927050 60 17762066441233981680 16628084 112 18263645053185878550 17627616 140 18263077713238012010 19311894 1 18199462337145273399 20028762 73 18342459248448505688 20775438 99 17695323156006211300 21583282 1 17468511138400131509 23516275 137 17201668629914362526 283562 15 18339651014653748528 3178227 256 18337408105400747489 3383291 50 18410012174077085618 340366 18 17823145682229978276 44802255 64 16443358580816056410 463206 1 18341897410859764228 563151 248 17416154752827186265 66674814 147 18337382863508481748 6700243 42 16547789898458755806 > <PUBCHEM_SHAPE_MULTIPOLES> 709.74 15.01 6.67 1.61 1.34 4.67 0.64 -1.6 5.87 4.51 -1.85 -1.33 1.21 -1.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1553.57 > <PUBCHEM_SHAPE_VOLUME> 385.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042757: 4-Methyl-2,6-bis-p-tolylamino-5-(2-trifluoromethyl-phenylazo)-nicotinonitrile
