ChEBI Marvin 05160816512D 36 41 0 0 1 0 999 V2000 13.2096 -6.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4950 -6.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0661 -6.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3516 -5.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0661 -4.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7806 -5.3935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7806 -4.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4950 -4.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2096 -3.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7087 -5.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4950 -4.9810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4950 -5.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9240 -4.9810 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9240 -5.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2096 -5.3935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2096 -4.5685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9240 -4.1560 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9240 -3.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7087 -3.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7806 -6.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4232 -2.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3516 -6.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6372 -6.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1936 -4.5685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.7087 -3.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9943 -2.6635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4232 -3.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0186 -4.5685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4336 -2.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2201 -3.7020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.9346 -4.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6491 -3.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9346 -4.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6491 -5.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3635 -4.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3635 -4.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 1 1 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 20 3 2 0 0 0 0 3 22 1 0 0 0 0 22 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 20 6 1 0 0 0 0 6 7 1 1 0 0 0 6 11 1 0 0 0 0 11 8 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 19 24 1 0 0 0 0 24 10 1 0 0 0 0 10 13 1 0 0 0 0 15 11 1 0 0 0 0 11 12 1 6 0 0 0 15 13 1 0 0 0 0 17 13 1 0 0 0 0 13 14 1 6 0 0 0 15 16 1 1 0 0 0 17 19 1 0 0 0 0 17 18 1 1 0 0 0 19 27 1 6 0 0 0 19 25 1 0 0 0 0 25 21 1 0 0 0 0 22 23 2 0 0 0 0 24 28 1 6 0 0 0 25 26 2 0 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 30 29 1 1 0 0 0 30 31 1 6 0 0 0 32 31 2 0 0 0 0 31 33 1 0 0 0 0 32 36 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 M END > CHEBI:49327 > algestone acetophenide > 3 > CHEBI:49321 > Alphasone acetophenide > 16alpha,17-[(1R)-1-phenylethane-1,1-diyldioxy]pregn-4-ene-3,20-dione > Deladroxone > C29H36O4 > 448.59374 > 448.26136 > 0 > [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@H]2O[C@](C)(O[C@@]12C(C)=O)c1ccccc1 > InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1 > AHBKIEXBQNRDNL-FVCOMRFXSA-N > 24356-94-3 > 24356-94-3 > D02809 $$$$