12000240 -OEChem-02282021393D 67 68 0 1 0 0 0 0 0999 V2000 -6.5139 0.4137 -0.6057 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.5398 1.5093 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -4.6460 0.1949 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6411 -1.6969 -1.9189 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4063 0.0239 1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 0.5353 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 2.1078 2.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 0.5565 -2.9312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 2.3545 -2.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 6.3343 0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 4.6794 0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 -0.1582 -0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 2.1105 -0.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 0.2725 -1.7958 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -1.3407 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 -1.4731 0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -2.0769 3.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 0.1246 2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 -1.9539 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 -0.8920 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6539 -2.1931 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4546 -1.0308 -1.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 2.6345 0.8500 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6969 -2.3319 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 0.6900 -1.8102 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5972 -1.7509 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 4.1240 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 1.0894 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 1.8152 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 0.4636 -1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 -0.4144 -2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 1.1467 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3281 0.6781 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7384 5.0349 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 -1.0375 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0404 -0.8241 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 -2.3287 0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 -3.4061 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6182 -1.9016 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 -3.1927 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6486 -1.6512 3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9041 -3.1546 3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -1.9800 3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 0.1284 3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 0.6180 2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 0.7780 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3589 -2.0625 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 -1.4006 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 -2.9623 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8131 -2.6738 2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 2.5102 1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 -0.6112 -2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5201 -0.0481 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5875 -2.8922 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 1.5654 -2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4101 -1.8599 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 2.4490 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 4.2969 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 4.4471 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -0.7084 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 -1.3013 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -0.0827 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -0.7187 -3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 1.0927 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 -0.0441 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 6.9316 0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5806 -4.0315 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 32 2 0 0 0 0 10 34 1 0 0 0 0 10 66 1 0 0 0 0 11 34 2 0 0 0 0 12 20 1 0 0 0 0 12 30 1 0 0 0 0 12 53 1 0 0 0 0 13 23 1 0 0 0 0 13 28 1 0 0 0 0 13 57 1 0 0 0 0 14 25 1 0 0 0 0 14 32 1 0 0 0 0 14 60 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 29 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 31 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 34 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 2 0 0 0 0 38 40 1 0 0 0 0 39 40 2 0 0 0 0 40 67 1 0 0 0 0 M END > DB05408 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SCVHJVCATBPIHN-SJCJKPOMSA-N/SDF?record_type=3d > C[C@H](NC(=O)C(=O)NC1=C(C=CC=C1)C(C)(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)COC1=C(F)C(F)=CC(F)=C1F > InChI=1S/C26H27F4N3O7/c1-12(31-24(38)25(39)32-16-8-6-5-7-13(16)26(2,3)4)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)14(27)9-15(28)21(22)30/h5-9,12,17H,10-11H2,1-4H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t12-,17-/m0/s1 > SCVHJVCATBPIHN-SJCJKPOMSA-N > C26H27F4N3O7 > 569.51 > 569.178512873 > 7 > 67 > -1.0000238781037738 > 51.55540683868726 > 0 > 4 > 0 > 0 > (3S)-3-[(2S)-2-{[(2-tert-butylphenyl)carbamoyl]formamido}propanamido]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid > 3.48 > 3.418093535333333 > -5.43 > 0 > -1 > 2 > -1 > 10.544970309986057 > 3.5130199548138044 > -4.315304630890405 > 150.89999999999998 > 132.39079999999998 > 12 > 0 > 2.13e-03 g/l > (1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-yl hexanoate > 0 $$$$