71566166 -OEChem-06251917013D 63 67 0 1 0 0 0 0 0999 V2000 0.1509 -0.8132 2.6650 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1112 -2.6369 -0.1638 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4857 -3.4657 -1.3717 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 2.7577 -0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 -2.0514 0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 -1.3011 -1.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 -3.0428 1.1304 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9773 0.7029 -0.6232 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4789 1.9046 0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 -4.6596 0.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3261 1.1066 1.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 -0.1082 0.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 2.1730 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 3.5523 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 2.5065 2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 1.2780 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 2.0498 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 0.0076 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 1.7151 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -0.7910 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 0.7547 0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 0.8869 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2384 -0.3630 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 0.7324 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6666 0.0511 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 1.0283 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6337 0.7808 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 1.3858 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 1.4494 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 -0.2170 1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9115 -1.0312 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 -0.5884 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 -2.3522 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 -0.6102 -2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 1.8211 -2.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6896 -2.4751 0.3560 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7257 1.1789 -0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9459 -3.3165 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 2.1095 2.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 4.3751 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 2.6407 2.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 3.8508 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -0.3482 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8896 2.7029 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 0.6031 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 1.2198 -2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 2.1444 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 2.1980 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 -0.9446 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9398 -0.7252 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 -1.3155 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7850 -0.4974 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 -1.0784 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4331 -1.3054 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 2.8348 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 1.5917 -3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8446 1.8335 -2.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 -2.5355 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2159 -3.3427 1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7990 -2.9375 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -3.0934 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6105 1.0022 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5213 -5.1590 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 17 2 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 23 1 0 0 0 0 6 33 1 0 0 0 0 7 36 1 0 0 0 0 7 61 1 0 0 0 0 8 37 1 0 0 0 0 8 62 1 0 0 0 0 9 37 2 0 0 0 0 10 38 1 0 0 0 0 10 63 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 45 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 42 1 0 0 0 0 15 39 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 22 2 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 21 28 1 0 0 0 0 21 30 2 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 24 27 1 0 0 0 0 24 29 2 0 0 0 0 25 26 1 0 0 0 0 25 32 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 27 37 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 32 1 0 0 0 0 31 36 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 38 1 0 0 0 0 36 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > DBMET02580 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YZMJWDVWMSBXMZ-OAHLLOKOSA-N/SDF?record_type=3d > [H][C@](O)(CO)CN1C2=CC(F)=C(NC(=O)C3(CC3)C3=CC4=C(OC(F)(F)O4)C=C3)C=C2C=C1C(C)(C)C(O)=O > InChI=1S/C26H25F3N2O7/c1-24(2,23(35)36)21-8-13-7-17(16(27)10-18(13)31(21)11-15(33)12-32)30-22(34)25(5-6-25)14-3-4-19-20(9-14)38-26(28,29)37-19/h3-4,7-10,15,32-33H,5-6,11-12H2,1-2H3,(H,30,34)(H,35,36)/t15-/m1/s1 > YZMJWDVWMSBXMZ-OAHLLOKOSA-N > C26H25F3N2O7 > 534.488 > 534.161385642 > 7 > 63 > 51.34651204672775 > 1 > 4 > 0 > 0 > 2-{5-[1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)cyclopropaneamido]-1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-1H-indol-2-yl}-2-methylpropanoic acid > 3.17 > 4.498001592666667 > -4.72 > 1 > 5 > -1 > 11.538213834902196 > 4.0248457408140865 > -2.9580523798760456 > 130.25 > 125.46799999999996 > 8 > 0 > 1.02e-02 g/l > 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[8-fluoro-2-hydroxy-4-(hydroxymethyl)-1,1-dimethyl-2H,4H,5H-[1,4]oxazepino[4,5-a]indol-9-yl]cyclopropane-1-carboxamide > 0 $$$$