6279 -OEChem-10051719193D 62 65 0 1 0 0 0 0 0999 V2000 -3.2044 0.1755 1.2345 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 0.1515 -1.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 0.5282 1.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3004 -0.7961 1.2301 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 0.3825 -0.6874 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8578 -0.8256 -0.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6110 -0.7592 -0.6401 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2534 0.5375 -0.0662 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0893 -0.0444 -0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7830 0.6754 -0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0832 1.6446 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 1.7961 -0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -2.0293 -0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -1.9887 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -1.5602 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -1.9202 -0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5213 -0.6355 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 0.5315 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 1.8645 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.9692 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 0.7155 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 1.8949 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6816 -0.6523 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -3.2384 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3959 0.5907 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 2.2022 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -0.2522 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 0.0424 3.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8543 -0.8298 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 -0.7453 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2021 0.4376 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 1.6154 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 2.5485 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 2.0443 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 2.6622 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4871 -2.9080 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -2.3067 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -2.8942 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3234 -2.0790 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 -1.7988 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -2.1600 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -1.8772 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -0.3152 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2574 1.4332 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 0.6157 -2.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9899 1.8064 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 2.8226 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 0.2556 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 1.9700 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.9223 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2011 2.7006 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3152 2.0730 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 -1.5703 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5755 -3.3815 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -4.0921 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5815 -3.2742 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 2.4640 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 2.7160 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 2.5487 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2608 1.1199 3.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5172 -0.4867 3.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2832 -0.3022 3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 27 1 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 42 1 0 0 0 0 17 23 2 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 M END > DB00603 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PSGAAPLEWMOORI-PEINSRQWSA-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@H](C)C2=CC(=O)CC[C@]12C > InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 > PSGAAPLEWMOORI-PEINSRQWSA-N > C24H34O4 > 386.5244 > 386.245709576 > 3 > 62 > -2.0274305183224514e-11 > 44.06121759484705 > 1 > 0 > 0 > 1 > (1R,3aS,3bR,5S,9aR,9bS,11aS)-1-acetyl-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 > 3.42 > 4.1293237843333355 > -5.24 > 0 > 0 > 4 > 0 > 18.525687143506744 > 17.732129729989705 > -4.904302756399779 > 60.440000000000005 > 107.80539999999998 > 3 > 1 > 2.21e-03 g/l > tetrahydrofolic acid > 0 $$$$