13962390 -OEChem-10241917253D 56 59 0 1 0 0 0 0 0999 V2000 -3.0397 0.2006 -1.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2514 -2.0161 1.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 -1.7833 -0.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7831 -0.6082 -0.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -0.1637 -1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 -0.1096 0.2913 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9353 1.0892 -0.0390 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4605 0.9869 0.5930 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1647 -0.3067 0.0501 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1541 0.3520 -0.4337 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1796 -1.3761 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 2.3025 0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 -1.5753 0.2213 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2388 1.8616 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 -0.4345 0.5633 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2880 2.2456 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 -0.2752 1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 -0.4015 -0.0485 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7243 2.1342 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 0.8819 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.6775 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3384 -1.6145 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 0.1076 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 0.9625 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 -1.5406 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0899 -0.2419 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 1.1141 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 0.9250 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -0.1660 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 -1.3228 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -2.2619 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 3.1838 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 2.5667 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -2.3944 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 2.0575 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 2.4464 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 3.1254 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 2.4241 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 -1.2088 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -0.3029 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 0.5395 2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 -0.3329 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 2.1227 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 3.0314 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 -1.7042 2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -0.5199 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 -0.0084 2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 -0.7457 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -2.6036 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -2.8324 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8086 1.1710 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 -0.0618 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 1.9134 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3643 -1.9180 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8803 -2.4269 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5350 -0.2614 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 13 1 0 0 0 0 2 50 1 0 0 0 0 3 18 1 0 0 0 0 3 54 1 0 0 0 0 4 23 1 0 0 0 0 4 56 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 M END > DBMET02849 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LCOVYWIXMAJCDS-LCGKLAOVSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)([C@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C21H30O5/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/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 > LCOVYWIXMAJCDS-LCGKLAOVSA-N > C21H30O5 > 362.466 > 362.209324066 > 5 > 56 > 39.75686257895993 > 1 > 4 > 0 > 1 > (1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[(1R)-1,2-dihydroxyethyl]-1,10-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 1.07 > 0.6578137499999994 > -2.73 > 0 > 4 > 0 > 14.219754600333342 > 12.98949877917181 > -2.851064100596677 > 97.99000000000001 > 99.25999999999998 > 2 > 1 > 6.77e-01 g/l > (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one > 0 $$$$