5744 -OEChem-07121817013D 61 64 0 1 0 0 0 0 0999 V2000 2.4179 -0.9643 -1.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 1.4436 1.7184 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5126 -1.7582 0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4448 0.7433 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8343 1.3871 -1.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 3.0336 -0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1914 -0.6984 0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0570 -1.6172 -0.2648 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3157 -1.2877 0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6903 0.1840 -0.0303 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3932 -1.3456 -0.5034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8371 0.7440 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 0.5922 0.4557 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5540 1.1944 0.3211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6282 -3.0202 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -2.8654 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3809 -2.2600 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 -0.7885 1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 -0.4832 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7702 -1.9124 0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5022 1.9574 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 0.7238 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 -0.9329 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 2.2824 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 -0.2195 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 1.1721 -0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 0.5442 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8647 2.0471 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3541 2.1044 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -1.4769 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2785 -1.3980 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7347 0.1941 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8414 0.8341 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 1.4482 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 2.1556 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 -3.7493 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -3.3735 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -3.3577 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -3.3774 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -3.2846 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 -2.2516 -1.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -1.7484 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -0.0083 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -0.6763 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -2.0651 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -2.6155 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 1.9506 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 2.7742 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -0.1117 2.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 1.6496 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3144 0.7490 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 -1.5023 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 3.2061 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 2.4288 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 2.1185 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 -1.0090 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 1.0178 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 0.9958 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6497 1.5968 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8344 1.6417 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6731 3.1490 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 52 1 0 0 0 0 2 14 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > DB14539 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ALEXXDVDDISNDU-JZYPGELDSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 > ALEXXDVDDISNDU-JZYPGELDSA-N > C23H32O6 > 404.4966 > 404.219888756 > 5 > 61 > 43.817501612025815 > 1 > 2 > 0 > 1 > 2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 2.31 > 1.7162918449999998 > -3.84 > 0 > 4 > 0 > 14.879770437963007 > 12.612717367412674 > -2.8468642338994714 > 100.9 > 106.55149999999998 > 4 > 1 > 5.82e-02 g/l > β-hc > 0 $$$$