12304029 CDK 1202211636 30 33 0 0 0 0 0 0 0 0999 V2000 7.0684 1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3978 0.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 1.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -2.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4115 1.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -0.4749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5413 0.3501 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8268 -0.8874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1124 -0.4749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3616 -0.8930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3219 0.6015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3549 -1.7523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3219 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8401 -1.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8033 -0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0992 -2.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 -2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -0.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9902 1.0853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8149 -0.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -1.7583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7433 0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6155 -1.1722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4368 -1.2333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 -0.1242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -2.4536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 6 0 0 0 2 18 2 0 0 0 0 23 3 1 1 0 0 0 25 4 1 6 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 6 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 1 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 1 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 29 1 6 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 1 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 6 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > CHEBI:185262 > alpha-Allocortolone > 2 > (3R,5S,8S,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one > C21H34O5 > 366.498 > 366.24062 > 0 > O[C@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)(C(=O)C2)[H])[H])(CC1)[H])C)[C@@H](O)CO > InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13+,14-,15-,17-,18+,19-,20-,21-/m0/s1 > JXCOSKURGJMQSG-NGNMYJGKSA-N $$$$