54682461 -OEChem-10051719263D 75 78 0 1 0 0 0 0 0999 V2000 4.1848 2.5466 -0.3199 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2059 -3.5103 -2.3305 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 -3.8587 -2.0042 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 -3.9603 -0.3357 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2778 1.0471 0.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 1.5063 -1.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9834 2.8746 1.3374 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 2.6885 -0.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 3.3952 -1.1432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6775 2.6304 1.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -0.0207 -0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 -0.0711 -0.6594 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6458 0.4459 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 -1.0494 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8265 -0.7647 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7275 1.4185 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 2.1594 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -2.2486 -0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 3.1417 0.7791 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8245 0.2531 -1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 2.0617 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 4.3029 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 2.4453 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 -3.2062 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 -0.4332 -2.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 5.0090 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 2.8536 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 1.3973 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -3.0570 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6413 -4.2416 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3529 2.2137 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 0.7575 2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 1.1656 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 -3.9433 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 -5.1279 2.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 -4.9788 2.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8178 0.8640 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 0.5050 -1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5998 -0.8490 -1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4161 -1.7894 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -1.3278 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 -3.2448 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 1.0041 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -0.3586 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 -1.3764 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 -0.5481 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 -1.3883 -2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3746 -1.4321 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 -1.9533 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 -2.7952 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 3.6019 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2918 0.8177 -1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 0.9754 -2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 5.0588 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 3.9783 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 -0.9861 -3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6563 0.3079 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4879 -1.1346 -2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 0.9160 -2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5834 4.3666 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 5.8923 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 5.3440 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4443 3.6854 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 1.0741 2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 -2.2530 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 -4.3668 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -0.0580 3.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 0.6581 3.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0427 -3.8266 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 -5.9339 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -5.6688 3.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 2.4011 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 1.2437 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -1.1520 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 -2.0145 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 1 37 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 59 1 0 0 0 0 7 21 2 0 0 0 0 10 31 1 0 0 0 0 10 72 1 0 0 0 0 11 37 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 31 1 0 0 0 0 27 63 1 0 0 0 0 28 32 2 0 0 0 0 28 64 1 0 0 0 0 29 34 1 0 0 0 0 29 65 1 0 0 0 0 30 35 2 0 0 0 0 30 66 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 41 75 1 0 0 0 0 M END > DB00932 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SUJUHGSWHZTSEU-FYBSXPHGSA-N/SDF?record_type=3d > [H][C@@](CC)(C1=CC(NS(=O)(=O)C2=NC=C(C=C2)C(F)(F)F)=CC=C1)C1=C(O)C[C@@](CCC)(CCC2=CC=CC=C2)OC1=O > InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-9-6-5-7-10-21)19-26(37)28(29(38)41-30)25(4-2)22-11-8-12-24(18-22)36-42(39,40)27-14-13-23(20-35-27)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3/t25-,30-/m1/s1 > SUJUHGSWHZTSEU-FYBSXPHGSA-N > C31H33F3N2O5S > 602.664 > 602.206227481 > 5 > 75 > -0.9793196499581511 > 60.870599181758486 > 0 > 2 > 0 > 0 > N-{3-[(1R)-1-[(6R)-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl]phenyl}-5-(trifluoromethyl)pyridine-2-sulfonamide > 6.29 > 7.138675971333333 > -6.47 > 1 > -1 > 4 > -1 > 8.176697930820934 > 5.959012616983649 > -2.3068735009068 > 105.59000000000002 > 154.57229999999998 > 11 > 0 > 2.05e-04 g/l > biotin > 0 $$$$