46917559 -OEChem-09112317263D 69 71 0 1 0 0 0 0 0999 V2000 -8.0921 -2.2328 1.3956 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 -3.0239 -0.0623 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 1.7237 -1.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 3.8610 1.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6981 0.3175 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3560 -0.7137 2.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 2.2937 -0.8517 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 2.0002 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 1.0845 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 2.9347 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 1.3174 -1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7715 3.3444 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4415 3.2711 0.0239 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3636 0.2511 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 2.0518 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8207 0.6027 -2.1138 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4325 -1.0271 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 0.7598 1.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 -0.6632 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7582 -1.5190 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 0.6284 -3.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5844 -1.7967 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5989 -0.0096 1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 -1.2243 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 -0.9687 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6677 -1.2879 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 -2.6804 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -2.1301 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 -0.4726 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -2.9860 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -1.6925 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4614 -0.1892 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 -0.6573 0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 -1.4089 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 0.6178 2.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9344 -0.3762 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2714 0.3774 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9814 1.6645 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 2.8953 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 3.8810 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 2.3090 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 0.3614 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 1.1373 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 1.9454 -2.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 4.0826 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8598 3.2111 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 3.7814 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 4.0216 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 2.2754 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 1.2218 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8327 0.7150 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 -1.4385 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4057 1.7544 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8952 4.1387 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 0.6738 -4.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -0.2463 -3.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 1.5297 -3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4352 0.4001 2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 -0.3113 -2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 -3.3592 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -2.3659 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 -0.1302 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 -3.8894 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -2.2795 -1.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 -1.7834 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6015 1.0525 3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 1.4535 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -0.0100 3.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5935 0.5023 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 54 1 0 0 0 0 5 36 1 0 0 0 0 5 69 1 0 0 0 0 6 36 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 52 1 0 0 0 0 18 23 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 32 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 34 2 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > DB18096 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UNFHDRVFEQPUEL-DENIHFKCSA-N/SDF?record_type=3d > C[C@@H](OC[C@H](O)CNC(C)(C)CC1=CC=C(Cl)C(F)=C1)C1=CC=CC=C1C1=CC=C(C(O)=O)C(C)=C1 > InChI=1S/C29H33ClFNO4/c1-18-13-21(10-11-23(18)28(34)35)25-8-6-5-7-24(25)19(2)36-17-22(33)16-32-29(3,4)15-20-9-12-26(30)27(31)14-20/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1 > UNFHDRVFEQPUEL-DENIHFKCSA-N > C29H33ClFNO4 > 514.03 > 513.2082144 > 5 > 69 > 1.000055336742129 > 55.260056480785934 > 0 > 3 > 0 > 0 > 2'-[(1R)-1-[(2R)-3-{[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino}-2-hydroxypropoxy]ethyl]-3-methyl-[1,1'-biphenyl]-4-carboxylic acid > 4.073627209574538 > 1 > 0 > 3 > 0 > 14.10498366325626 > 3.939452664469799 > 9.613584219405704 > 78.78999999999999 > 141.6102 > 11 > 0 > encaleret > 0 $$$$