5995 -OEChem-10051719353D 57 60 0 1 0 0 0 0 0999 V2000 -4.0621 0.5951 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6953 0.2303 1.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 -0.6247 1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.9550 0.1540 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6252 0.2620 -0.2502 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6471 -0.8992 -0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3525 0.3911 0.1026 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8421 0.5220 -0.4001 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9662 1.5187 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 1.6623 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 -0.1344 0.4151 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6651 -2.1453 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 -2.1400 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 -1.6415 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5845 -0.7974 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 0.4387 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 -2.0634 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 1.6744 0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 0.8402 -1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 1.6706 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8109 -0.8786 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5942 0.3360 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 0.2498 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3571 1.1171 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7471 0.7712 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 -0.9572 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5902 -0.8711 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 0.2783 1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 1.4741 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 2.4160 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4968 1.9265 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 2.5158 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 0.0241 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -3.0273 0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -2.4264 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -3.0445 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -2.2439 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7556 -1.8509 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -2.1712 0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3325 -0.4119 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4199 1.3299 -1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 0.5610 -2.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 -2.1041 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -2.9550 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 1.5946 1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1573 2.6500 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 0.1374 -2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 1.8471 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 0.7929 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 2.4424 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 1.8829 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 -1.8320 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1345 2.1631 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 0.9775 -1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8166 0.9065 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4956 1.4138 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9987 -0.2707 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > DB01420 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PDMMFKSKQVNJMI-BLQWBTBKSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](OC(=O)CC)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 > PDMMFKSKQVNJMI-BLQWBTBKSA-N > C22H32O3 > 344.4877 > 344.23514489 > 2 > 57 > -1.4711649792521617e-12 > 40.45043009573617 > 1 > 0 > 0 > 1 > (1S,3aS,3bR,9aR,9bS,11aS)-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 propanoate > 3.65 > 4.507084555000001 > -4.84 > 0 > 0 > 4 > 0 > 18.523795671295108 > -4.814844779925626 > 43.370000000000005 > 98.20819999999998 > 3 > 1 > 5.02e-03 g/l > biotin > 0 $$$$