24873449 -OEChem-09051811463D 65 69 0 1 0 0 0 0 0999 V2000 5.5289 1.8043 2.6222 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6934 3.0184 0.8153 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 2.3968 1.5378 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 0.4055 0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 1.0394 -2.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1608 0.4407 0.2173 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5040 0.4320 1.8243 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -0.1006 -0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1018 1.1383 -0.9804 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8074 -0.2833 1.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 1.0001 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1022 0.7551 0.5596 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3288 -0.3986 1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 1.4476 -2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 0.1352 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.4035 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 1.8330 -2.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 1.0123 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 2.0292 1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -0.5726 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 -2.5465 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0876 1.1841 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4637 -0.3959 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 0.4848 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -3.3379 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 -2.8215 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 0.6729 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -4.4043 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -3.8877 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -4.6792 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5610 0.5654 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 0.3271 1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3669 0.9355 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3602 -0.0739 2.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7407 1.0541 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2552 0.7938 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 2.0188 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3465 -1.1305 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.5764 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1136 1.8993 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 0.1873 -1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 -0.4626 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -1.3475 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 0.5986 -3.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 2.2803 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -1.2991 -2.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -1.6616 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 2.8823 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 1.7650 -3.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -1.2314 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5847 -0.4006 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4717 1.8814 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -0.9908 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 -3.1647 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1634 -2.2494 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 -5.0249 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 -4.1084 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -5.5117 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 0.2020 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0028 1.1410 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6387 0.7080 3.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0014 -0.2297 3.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 -1.0138 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3895 1.3399 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3202 0.8718 0.9520 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 12 1 0 0 0 0 4 51 1 0 0 0 0 5 27 2 0 0 0 0 6 27 1 0 0 0 0 6 31 1 0 0 0 0 6 59 1 0 0 0 0 7 32 1 0 0 0 0 7 36 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > DB14676 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QJJBNCHSWFGXML-KEKPKEOLSA-N/SDF?record_type=3d > [H][C@]12CCC3=C(C=CC(=C3)C(=O)NC3=C(C)N=CC=C3)[C@]1(CC1=CC=CC=C1)CC[C@@](O)(C2)C(F)(F)F > InChI=1S/C29H29F3N2O2/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(36,29(30,31)32)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23,36H,9,11,13-14,17-18H2,1H3,(H,34,35)/t23-,27+,28-/m1/s1 > QJJBNCHSWFGXML-KEKPKEOLSA-N > C29H29F3N2O2 > 494.558 > 494.218112671 > 3 > 65 > 49.89930563525351 > 1 > 2 > 0 > 0 > (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-2-carboxamide > 4.80 > 5.801098371 > -5.85 > 0 > 5 > 0 > 16.135029993950607 > 11.242679878920406 > 5.203291105302362 > 62.22 > 134.1856 > 5 > 0 > 7.01e-04 g/l > (4bS,7R,8aR)-4b-benzyl-7-hydroxy-N-(2-methylpyridin-3-yl)-7-(trifluoromethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide > 0 $$$$