84088 -OEChem-10051719223D 75 78 0 1 0 0 0 0 0999 V2000 0.8857 -1.1895 -1.8069 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 1.2387 1.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -2.2112 1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -0.1967 0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0617 2.1518 -1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 1.6785 -0.9597 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3405 1.3206 -0.1442 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 -0.9559 0.2819 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5975 -1.6965 -0.3332 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9492 -1.2626 0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1429 0.2671 -0.0042 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7623 -1.6741 -0.4731 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5651 0.5460 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5584 0.7974 0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9172 1.1104 0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1934 -3.1659 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -3.1574 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0926 -2.0617 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -1.1939 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6533 -0.1181 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 -1.6006 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 2.2429 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 0.8190 2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -1.4607 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1788 2.7295 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 0.3244 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0668 1.7712 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -0.2786 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 0.8414 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 0.7809 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8127 0.3206 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4485 1.7762 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9387 0.8721 -1.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0136 0.6349 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -1.4586 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 -1.4629 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 0.3704 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 1.1133 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 0.7226 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 2.1257 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -3.7803 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 -3.5835 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -3.6147 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -3.7745 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 -1.9653 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -3.1283 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -2.2282 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -0.5529 2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1512 -0.9826 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5565 -1.8341 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 -2.1800 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1183 2.9504 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 2.2856 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 1.6549 2.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7828 0.9378 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3768 -0.1042 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -1.8012 -2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5537 2.8322 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2372 3.7100 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 1.8152 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 -0.3557 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -0.4065 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 0.6389 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0852 1.3880 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4499 -0.2531 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1164 -0.6270 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 0.0711 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2374 2.2731 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0799 2.5564 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8918 0.9223 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0989 0.2108 -2.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6991 1.8646 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2781 0.1707 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4908 -0.1431 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7987 1.0343 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 57 1 0 0 0 0 2 15 1 0 0 0 0 2 60 1 0 0 0 0 3 24 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 27 2 0 0 0 0 6 29 2 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 20 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 40 1 0 0 0 0 16 17 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 21 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 21 1 0 0 0 0 20 26 2 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 25 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 33 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 34 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 M END > DB00769 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FWFVLWGEFDIZMJ-FOMYWIRZSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1 > FWFVLWGEFDIZMJ-FOMYWIRZSA-N > C27H41NO6 > 475.6175 > 475.293388049 > 6 > 75 > 0.49598708227640464 > 53.532570802192495 > 1 > 2 > 0 > 0 > 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 2-(diethylamino)acetate > 2.82 > 2.321406242666667 > -3.75 > 1 > 1 > 4 > 0 > 14.862597117154031 > 12.61231747929985 > 6.993031921975499 > 104.13999999999999 > 129.47769999999997 > 8 > 1 > 8.55e-02 g/l > tetrahydrofolic acid > 0 $$$$