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1.1293 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1188 -0.9922 2.5311 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2272 0.3759 1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -0.2515 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 -0.2685 2.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3670 5.4605 -2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 5.9266 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 -1.0621 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -1.1694 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -0.7936 3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -0.5912 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 -1.7246 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -1.7158 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -2.4936 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 1.0304 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 1.7769 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 -1.3373 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9492 2.3668 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 3.1105 -0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 3.5098 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9946 -3.0409 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8937 -3.0321 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 -3.2397 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -2.6615 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 -3.6947 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 -1.3612 3.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 3.9791 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -3.4597 -2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6589 -5.5868 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 0.6873 1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 3.2360 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 2.6665 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1368 2.0432 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7355 1.0456 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9656 1.5742 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 0.6333 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2116 3.4558 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0538 4.2986 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 5.1157 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 4.7439 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 -2.0654 2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 -1.1741 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 0.5796 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -0.8597 3.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 0.7043 3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 6.1895 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 5.3305 -3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3479 6.0231 -2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 6.9031 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 -1.1744 4.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5426 0.2707 3.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8633 -1.2298 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -1.2180 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -2.9692 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8350 1.0440 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2646 0.2445 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 1.5044 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 1.8755 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1503 -0.8927 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2774 2.2418 2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 2.6116 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 3.8826 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 3.0186 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2153 4.3635 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5823 -3.5519 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 -3.4782 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -4.2694 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 -1.9144 3.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -1.7765 4.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -0.3082 3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6146 5.3423 -1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0599 -6.6057 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5699 -5.6720 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0998 -5.0716 -2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 47 1 0 0 0 0 3 47 1 0 0 0 0 4 47 1 0 0 0 0 5 22 2 0 0 0 0 6 29 1 0 0 0 0 6 45 1 0 0 0 0 7 44 1 0 0 0 0 7 48 1 0 0 0 0 8 46 1 0 0 0 0 8 90 1 0 0 0 0 9 46 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 30 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 25 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 26 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 20 55 1 0 0 0 0 21 24 1 0 0 0 0 21 29 1 0 0 0 0 21 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 33 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 36 1 0 0 0 0 31 40 1 0 0 0 0 31 71 1 0 0 0 0 32 41 2 0 0 0 0 32 72 1 0 0 0 0 33 42 2 0 0 0 0 33 73 1 0 0 0 0 34 37 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 38 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 43 2 0 0 0 0 36 78 1 0 0 0 0 37 39 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 39 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 46 1 0 0 0 0 39 83 1 0 0 0 0 40 44 2 0 0 0 0 40 84 1 0 0 0 0 41 44 1 0 0 0 0 41 85 1 0 0 0 0 42 43 1 0 0 0 0 42 86 1 0 0 0 0 43 47 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 48 91 1 0 0 0 0 48 92 1 0 0 0 0 48 93 1 0 0 0 0 M END > DB18007 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MUNWOYRHJPWQNE-GMFUQMJFSA-N/SDF?record_type=3d > COC[C@H]1CN(C[C@@H]1C1=CC=C(C=C1N1CCC(CC1)C(O)=O)C(F)(F)F)C(=O)[C@]1(F)CN(C[C@H]1C1=CC=C(OC)C=C1)C1CCCC1 > InChI=1S/C36H45F4N3O5/c1-47-21-25-18-42(19-30(25)29-12-9-26(36(38,39)40)17-32(29)41-15-13-24(14-16-41)33(44)45)34(46)35(37)22-43(27-5-3-4-6-27)20-31(35)23-7-10-28(48-2)11-8-23/h7-12,17,24-25,27,30-31H,3-6,13-16,18-22H2,1-2H3,(H,44,45)/t25-,30-,31-,35-/m1/s1 > MUNWOYRHJPWQNE-GMFUQMJFSA-N > C36H45F4N3O5 > 675.766 > 675.329534213 > 7 > 93 > 2.9990315715025346 > 69.63215358284737 > 1 > 1 > 0 > 0 > 1-{2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl}piperidine-4-carboxylic acid > 2.333966554986481 > 1 > 0 > 6 > 0 > 3.006276529400435 > 8.699078688159473 > 82.55 > 174.2271999999999 > 10 > 0 > 1-{2-[(3S,4R)-1-[(3R,4R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl}piperidine-4-carboxylic acid > 0 $$$$