Mrv1909 03122022242D 47 50 0 0 0 0 999 V2000 0.2243 -2.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 -2.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 -2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 -2.2189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0122 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -1.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2838 0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 0.0363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 0.4497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7139 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 0.0363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1419 0.4497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 0.4497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2836 0.0363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 0.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 -0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 1.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 1.2763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 1.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 1.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 -0.7882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 1.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 1.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 1.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -0.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7117 -0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7127 0.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 1.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4256 -1.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 8 1 0 0 0 0 12 13 1 0 0 0 0 21 26 1 0 0 0 0 25 27 1 0 0 0 0 13 14 1 0 0 0 0 11 28 2 0 0 0 0 5 7 1 0 0 0 0 13 29 1 6 0 0 0 14 15 1 0 0 0 0 29 30 1 0 0 0 0 1 2 2 0 0 0 0 15 16 1 0 0 0 0 2 3 1 0 0 0 0 16 17 1 0 0 0 0 8 9 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 30 1 0 0 0 0 14 36 1 1 0 0 0 16 7 1 6 0 0 0 17 18 1 0 0 0 0 3 4 2 0 0 0 0 18 37 2 0 0 0 0 18 19 1 0 0 0 0 19 38 1 1 0 0 0 9 10 1 0 0 0 0 38 39 1 0 0 0 0 19 20 1 0 0 0 0 38 40 1 0 0 0 0 4 5 1 0 0 0 0 10 11 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 6 1 1 0 0 0 0 20 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 20 1 0 0 0 0 8 21 2 0 0 0 0 45 46 2 0 0 0 0 43 47 2 0 0 0 0 M END > DBMET03071 > drugbank > CC(C)[C@H](N1CCC(=O)NC1=O)C(=O)N[C@H](C[C@H](O)[C@H](CC1=CC=CC=C1)NC(=O)COC1=C(C)C=CC=C1C)CC1=CC=CC=C1 > InChI=1S/C37H46N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)/t29-,30-,31-,34-/m0/s1 > PSUMJBRVYHIASB-MEROQGEASA-N > C37H46N4O6 > 642.797 > 642.341735217 > 6 > 93 > -2.20277293978522e-05 > 68.94429132113315 > 0 > 4 > 0 > 0 > (2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylbutanamide > 3.80 > 4.502481285999999 > -5.60 > 1 > 0 > 4 > 0 > 13.499184796848125 > 11.664181294537219 > -2.8998677015514858 > 137.07 > 179.27680000000007 > 15 > 0 > 1.62e-03 g/l > (2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl]-2-(6-hydroxy-2-oxo-1,3-diazinan-1-yl)-3-methylbutanamide > 0 > DBMET03071 > Lopinavir M1 metabolite > FA4KE7HY7K $$$$