447905 -OEChem-02082013543D 72 75 0 1 0 0 0 0 0999 V2000 -1.7665 -1.4275 1.4693 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -4.2934 -1.8218 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -3.7297 0.1190 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7187 -2.1919 -1.3208 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 2.4259 1.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9148 0.6215 0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8480 -0.2294 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.2630 1.8815 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3740 0.8124 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -0.3957 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 0.7442 2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -1.5533 2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 0.9740 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8514 0.8269 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 1.3053 3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -2.4665 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 1.9369 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9024 -0.1469 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 -0.3732 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 2.2427 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 2.0404 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 -2.4801 0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 -3.3146 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 0.0012 -2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 -0.3596 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 2.3907 -2.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 2.0540 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 -3.3423 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 1.2700 -3.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5524 0.8541 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -4.1766 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -4.1905 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 -3.3909 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4325 2.4553 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 2.3034 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 2.6380 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 2.3344 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 2.6687 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 2.5169 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 2.1750 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5737 0.7334 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2383 1.7208 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -0.4820 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -1.3055 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9193 0.3299 3.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 1.5985 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -2.0468 2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -1.4471 3.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 0.5475 3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 2.0684 3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 2.7742 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.1859 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 -1.1541 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 -1.3415 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 3.1286 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 2.9859 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 -3.3575 1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -0.8724 -2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4461 -1.2938 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 3.3788 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3601 2.9989 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 -4.8438 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 1.3853 -3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6038 0.8646 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2195 -4.8721 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2379 2.1593 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 2.7969 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 2.8191 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 2.5430 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6294 2.7412 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4315 2.5872 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2141 -0.3114 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 6 41 1 0 0 0 0 6 72 1 0 0 0 0 7 41 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 15 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 16 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 24 1 0 0 0 0 18 53 1 0 0 0 0 19 25 1 0 0 0 0 19 54 1 0 0 0 0 20 26 2 0 0 0 0 20 55 1 0 0 0 0 21 27 2 0 0 0 0 21 56 1 0 0 0 0 22 28 1 0 0 0 0 23 31 2 0 0 0 0 23 57 1 0 0 0 0 24 29 2 0 0 0 0 24 58 1 0 0 0 0 25 30 2 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 65 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 66 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 M END > DB03791 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NAXSRXHZFIBFMI-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CC1=CC=CC(OCCCN(CC(C2=CC=CC=C2)C2=CC=CC=C2)CC2=CC=CC(=C2Cl)C(F)(F)F)=C1 > InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40) > NAXSRXHZFIBFMI-UHFFFAOYSA-N > C33H31ClF3NO3 > 582.052 > 581.194456185 > 4 > 72 > -0.026393914251229167 > 58.88349483344638 > 0 > 1 > 0 > 0 > 2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)propoxy]phenyl}acetic acid > 7.41 > 5.520607182787006 > -6.87 > 1 > 0 > 4 > 0 > 3.8771787989416566 > 8.54219003759785 > 49.77 > 156.03859999999997 > 14 > 0 > 7.90e-05 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$