Mrv1909 12181922092D 31 34 0 0 0 0 999 V2000 2.1785 -0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.7461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6793 0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.7462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0350 0.4911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0350 -1.9838 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7495 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -0.7462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6793 0.0786 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -0.3338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0350 -1.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 0.4911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3938 1.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -0.3338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3938 -1.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 -1.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1783 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 1.5712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7495 0.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 2.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -2.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6793 -2.3963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19 13 1 0 0 0 0 19 17 1 0 0 0 0 19 1 1 0 0 0 0 13 15 1 0 0 0 0 13 2 1 0 0 0 0 17 3 1 0 0 0 0 17 4 1 0 0 0 0 5 1 1 0 0 0 0 15 6 1 0 0 0 0 15 7 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 22 1 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 1 0 0 0 15 16 1 6 0 0 0 17 18 1 1 0 0 0 19 20 1 6 0 0 0 22 21 2 0 0 0 0 6 23 1 1 0 0 0 3 24 1 6 0 0 0 3 25 1 0 0 0 0 7 26 1 1 0 0 0 25 27 1 6 0 0 0 28 25 1 0 0 0 0 29 28 1 0 0 0 0 8 30 1 6 0 0 0 8 31 1 1 0 0 0 M END > DBMET02924 > drugbank > [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@@](C)(O)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H32O6/c1-19-6-4-12(24)8-16(19)21(3,27)9-13-14-5-7-22(28,17(26)11-23)20(14,2)10-15(25)18(13)19/h4,6,8,13-15,17-18,23,25-28H,5,7,9-11H2,1-3H3/t13-,14-,15-,17+,18+,19-,20-,21+,22-/m0/s1 > ROLJDADTPPYLGN-XCHSPOASSA-N > C22H32O6 > 392.492 > 392.21988875 > 6 > 60 > -1.2406381676646635e-06 > 42.550809573635604 > 1 > 5 > 0 > 1 > (1R,3aS,3bS,5R,9aR,9bS,10S,11aS)-1-[(1R)-1,2-dihydroxyethyl]-1,5,10-trihydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 0.70 > -0.2924206486666679 > -2.59 > 0 > 0 > 4 > 0 > 14.004449441954117 > 12.97171117244773 > -2.8511937857573226 > 118.22000000000001 > 105.41369999999996 > 2 > 1 > 1.00e+00 g/l > doravirine > 0 > DBMET02924 > Methylprednisolone M9 Metabolite $$$$