E04 Mrv0541 02241213352D 32 36 0 0 0 0 999 V2000 3.8730 0.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1114 0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0053 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -1.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2437 -0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 0.3791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4559 0.6963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 0.1433 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2209 -0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 0.8223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9362 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7144 1.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3872 0.7560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7409 0.0107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2723 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -0.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7393 -0.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2079 -0.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 -0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -0.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4988 0.4246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 0.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 1.3687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1556 1.3349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 1.2835 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -0.5168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 6 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 6 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 1 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 15 31 1 6 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 1 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB07700 > drugbank > [H][C@@]12CC[C@@]3(CCC(C)(C)C(=O)O3)[C@@]1(C)CC[C@]1([H])C3=CC=C(C=C3CC[C@@]21[H])C(N)=O > InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1 > YVAJWBACBRSVPR-NDUHRLLKSA-N > C25H33NO3 > 395.5344 > 395.246043927 > 2 > 62 > 3.84708947514096e-08 > 46.38060168191697 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,9bS,11aS)-5',5',11a-trimethyl-6'-oxo-2,3,3a,3b,4,5,9b,10,11,11a-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxane]-7-carboxamide > 4.98 > 5.035173277666669 > -6.39 > 0 > 0 > 5 > 0 > 14.7699325230539 > -0.2560516129185785 > 69.39 > 112.61509999999998 > 1 > 0 > 1.63e-04 g/l > biotin > 0 > DB07700 > experimental > 3-carboxamido-1,3,5(10)-estratrien-17(R)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran $$$$