6918602 -OEChem-10061700063D 70 73 0 1 0 0 0 0 0999 V2000 5.3677 1.1248 -1.5902 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 -1.8463 1.3572 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 2.5561 -1.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 0.2815 -2.7552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 0.0083 -1.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 0.2335 -0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 0.0292 2.0306 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 0.8034 -0.5084 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2198 -0.8895 0.4073 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 -1.0208 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2747 1.4477 0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 1.8318 0.5625 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3652 2.2399 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.1752 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -0.0787 0.1887 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8981 -0.6230 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.9259 0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4252 1.4371 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -1.7194 0.1353 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9394 -0.7798 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0083 -3.0292 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -4.0408 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 0.5093 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 -4.4246 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -5.3006 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1549 -0.8039 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 -0.1696 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2302 -1.1781 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0603 0.4966 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3177 1.0470 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8283 -0.2410 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 1.3814 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9527 1.6890 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 0.9584 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0914 2.5030 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6903 0.9786 -1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0143 2.5445 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8151 1.7948 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 2.7519 0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 3.1074 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 2.5851 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 1.6238 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5456 0.9220 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 0.1731 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -0.9524 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 -1.2368 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 2.2774 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4755 1.1554 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8939 0.5971 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -1.5604 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -1.9203 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -2.7987 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -3.5000 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0930 -3.5770 -0.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7932 -1.1049 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -4.7920 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 -5.2165 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1943 -3.5792 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -5.0449 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -5.9895 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 -5.8292 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6837 -1.5295 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6013 -2.1982 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7477 1.8150 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6673 -0.5105 1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 1.7613 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2596 3.0909 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5288 0.3946 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8989 3.1700 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5482 1.8467 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 23 1 0 0 0 0 2 17 2 0 0 0 0 5 20 2 0 0 0 0 6 29 1 0 0 0 0 6 34 1 0 0 0 0 7 27 2 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 50 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 10 55 1 0 0 0 0 11 23 1 0 0 0 0 11 30 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 23 26 2 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 28 31 2 0 0 0 0 28 63 1 0 0 0 0 29 32 2 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 67 1 0 0 0 0 36 38 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > DB06367 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BWYBBMQLUKXECQ-GIVPXCGWSA-N/SDF?record_type=3d > CC(C)C[C@H](NC(=O)C1=CC2=CC=CC=C2O1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)C1=CC=CC=N1 > InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1 > BWYBBMQLUKXECQ-GIVPXCGWSA-N > C27H32N4O6S > 540.64 > 540.20425594 > 6 > 70 > 54.77482576223292 > 1 > 2 > 0 > 0 > (2S)-2-[(1-benzofuran-2-yl)formamido]-4-methyl-N-[(4S,7R)-7-methyl-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide > 2.37 > 2.790958312 > -4.25 > 1 > 4 > 0 > 14.682275530910218 > 12.070142808571646 > -2.0037990748425143 > 138.68 > 140.67029999999997 > 7 > 0 > 3.02e-02 g/l > relacatib > 0 $$$$