46936357 -OEChem-10051719533D 81 83 0 1 0 0 0 0 0999 V2000 -7.5391 -3.4090 -0.1962 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1203 -2.0662 1.4620 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8769 -1.2089 -1.8708 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4803 0.1134 -0.1797 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.1761 -1.2564 -0.1213 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 0.6094 0.4511 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6232 1.5241 0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1881 -2.6530 -1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 3.4171 -1.2591 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3882 -4.7699 -0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6968 -0.0050 0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 2.1870 -0.6592 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7723 -0.4990 -0.3979 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8584 2.1907 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5808 -1.9732 -0.4089 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 1.2469 -1.2718 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0888 2.0538 -2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 3.4793 -1.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 3.5551 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 1.7750 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 2.8650 0.5163 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3228 0.7981 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 3.4242 1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 -1.1723 0.5030 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9557 -1.9675 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 4.5463 2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 2.3270 2.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -2.0582 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 -2.7779 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 -1.0928 2.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 2.5271 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0283 -2.1870 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1073 1.7167 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8926 -1.1256 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 1.1103 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 1.5619 -1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7823 -2.8046 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -2.6838 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 0.1938 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 0.3488 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0748 0.8005 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6686 -0.6088 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2041 -3.9726 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -4.0800 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 0.3954 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 1.7103 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 2.0135 -3.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 4.2365 -2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 3.6204 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 3.8537 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 4.2443 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 3.6765 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 3.8383 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3038 -0.4048 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4473 -1.0101 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 -2.6797 2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 1.3702 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 4.9874 3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 5.3449 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 4.1825 2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 2.7540 3.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 1.5409 2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2882 1.8677 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -1.7141 3.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2733 -0.4976 3.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -2.1353 0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -3.4179 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -3.4337 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6642 -0.4098 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 1.2309 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6379 2.0225 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6215 -2.2567 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0391 -3.0469 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 -2.9151 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -2.0676 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 -0.1151 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6910 0.6848 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3156 -3.8664 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3762 -4.7471 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3745 -4.5597 -0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 -3.7635 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 20 2 0 0 0 0 7 22 2 0 0 0 0 8 28 2 0 0 0 0 9 31 2 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 42 2 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 13 24 1 0 0 0 0 13 55 1 0 0 0 0 14 21 1 0 0 0 0 14 31 1 0 0 0 0 14 57 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 56 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 32 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 69 1 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 36 1 0 0 0 0 35 40 1 0 0 0 0 35 70 1 0 0 0 0 36 41 2 0 0 0 0 36 71 1 0 0 0 0 37 44 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 43 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 M END > DB02341 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XQAMVCHQGHAELT-YPAWHYETSA-N/SDF?record_type=3d > CC(C)[C@@H](NC(=O)C1=CC=C(C=C1)C(=O)N1CCOCC1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)C(F)(F)F > InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1 > XQAMVCHQGHAELT-YPAWHYETSA-N > C29H37F5N4O6 > 632.6193 > 632.263325961 > 6 > 81 > -4.808335500169091e-05 > 59.49127167429974 > 0 > 2 > 0 > 0 > (2R)-1-[(2R)-3-methyl-2-{[4-(morpholine-4-carbonyl)phenyl]formamido}butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide > 3.03 > 3.3110166016666644 > -4.89 > 1 > 0 > 3 > 0 > 14.456963701089983 > 11.318187711741572 > -0.9789505686974488 > 125.12 > 148.06229999999994 > 11 > 0 > 8.09e-03 g/l > tetrahydrofolic acid > 0 $$$$