71749110 -OEChem-09241918013D 63 66 0 1 0 0 0 0 0999 V2000 -3.3773 0.3511 1.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 -2.1512 -1.5601 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 -0.0626 -1.4531 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3928 0.9189 1.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4253 -0.7175 1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -0.7600 -0.0265 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7848 0.3611 -0.6868 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5299 -0.7364 -0.4402 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1499 0.6331 -0.0415 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6815 0.7382 -0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1923 -0.0149 -0.1539 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1982 1.7011 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 1.8241 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 -2.0218 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 -1.8741 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 -1.5568 -0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 -1.8781 -0.1535 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4419 -0.5081 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 0.3041 -2.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2376 2.0251 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 0.8694 -1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3456 0.6157 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 2.1063 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -3.0823 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 -0.4059 0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 0.8841 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 2.1190 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 -0.0683 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 0.3868 3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9714 -0.6164 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 -0.8768 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0855 0.6836 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 1.8101 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 2.5461 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 1.9312 -1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 2.7611 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -2.8059 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -2.4340 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -1.7977 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 -2.8288 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7377 -1.9270 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6803 -2.0692 0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3115 1.1526 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 0.3394 -2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 -0.6054 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 2.0638 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 2.9263 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 1.8583 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 0.1343 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 0.7351 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 2.9876 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1612 2.1923 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 -4.0116 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 -2.9682 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4867 -3.2354 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1553 -1.2681 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -2.9891 -1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 2.5367 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 2.5241 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4555 2.4240 -1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -0.0433 3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5374 0.0460 3.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5717 1.4785 3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 57 1 0 0 0 0 3 22 2 0 0 0 0 4 26 2 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > DBMET02809 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BIIFPBLHBAQCTJ-MCLNPTNPSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@@](C)(O)C2=CC(=O)CC[C@]12C > InChI=1S/C24H34O5/c1-14(25)24(29-15(2)26)11-8-19-17-13-23(5,28)20-12-16(27)6-9-21(20,3)18(17)7-10-22(19,24)4/h12,17-19,28H,6-11,13H2,1-5H3/t17-,18+,19+,21-,22+,23-,24+/m1/s1 > BIIFPBLHBAQCTJ-MCLNPTNPSA-N > C24H34O5 > 402.531 > 402.240624195 > 4 > 63 > 44.79992975977281 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,5R,9aR,9bS,11aS)-1-acetyl-5-hydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 3.22 > 2.8920702893333337 > -4.95 > 0 > 4 > 0 > 17.829974991966644 > 14.379711660363377 > -3.0700467242256595 > 80.67 > 109.41049999999998 > 3 > 1 > 4.54e-03 g/l > (1R,3aS,3bR,5R,9aR,9bS,11aS)-1-acetyl-5-hydroxy-5,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl acetate > 0 $$$$