447715 -OEChem-03302012253D 74 77 0 1 0 0 0 0 0999 V2000 -1.5149 -1.8338 -1.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8229 1.4723 -3.0223 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 -0.1720 -2.8632 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5637 -0.9120 -0.8545 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -0.6093 0.7348 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4522 0.7621 0.2432 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5934 -0.6891 0.3662 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4388 0.4332 1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9907 0.9491 0.5378 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8221 -0.3059 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8373 0.0161 0.4877 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7005 -1.7807 0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5781 1.9524 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 1.7710 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -1.6525 0.5065 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3703 -1.9587 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -1.5211 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 2.2357 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -0.1876 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 0.4512 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 1.1500 2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0353 0.6902 1.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9247 2.1375 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 0.9982 -1.7028 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9925 -2.8709 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3464 0.1355 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 2.2109 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 -2.8272 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 0.2900 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 -0.3347 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 -0.6695 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3433 0.7599 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 -0.5790 -0.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 -0.2528 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 0.2324 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 -2.7195 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 2.1092 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 2.8793 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 1.8293 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 2.6327 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 -1.6714 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 -2.7626 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -2.3328 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -1.8362 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3641 -2.0014 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 2.4276 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 3.1188 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 -0.0814 -2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6407 -1.0836 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -0.4550 2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 1.3011 2.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 0.5361 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8596 0.3270 2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 2.0751 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3273 1.2219 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 0.4657 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5803 1.9663 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 3.0928 -1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1267 0.6549 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -3.7797 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -2.9740 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -2.6751 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 0.6462 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 -0.9216 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 2.5099 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 2.6532 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 2.6719 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 -2.6625 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0091 -2.0512 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9068 -3.7824 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4563 2.1859 -3.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6275 -0.2164 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 1.3498 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6259 -0.5721 -3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 62 1 0 0 0 0 2 24 1 0 0 0 0 2 71 1 0 0 0 0 3 30 1 0 0 0 0 3 74 1 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 25 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 28 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 M END > DB05990 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZXERDUOLZKYMJM-ZWECCWDJSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O > InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1 > ZXERDUOLZKYMJM-ZWECCWDJSA-N > C26H44O4 > 420.6252 > 420.323959896 > 4 > 74 > 0.43332692340287493 > 49.74194331851824 > 1 > 3 > 0 > 0 > (4R)-4-[(1R,3aS,3bS,4R,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid > 3.50 > 4.522847015000002 > -4.58 > 0 > -1 > 4 > -1 > 18.30093208772296 > 4.595951216034423 > -0.15902971015680634 > 77.76 > 118.34639999999996 > 5 > 1 > 1.10e-02 g/l > 6-ecdca > 0 $$$$