92999 -OEChem-05131913303D 100106 0 1 0 0 0 0 0999 V2000 -5.9792 -1.2548 -1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9371 2.9464 1.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 0.8844 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4862 -0.6202 -0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 0.4724 1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3663 -2.7902 -0.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -2.2539 -0.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 -1.3056 0.6272 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 -0.0345 -0.7465 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6951 -0.0484 1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8289 0.4043 -0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1977 -0.4514 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8931 -0.0378 -0.9790 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0548 1.0240 -0.2085 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0603 0.7572 0.2279 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7393 1.4357 -0.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9109 0.1558 -1.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1693 1.7881 0.9844 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9417 2.2205 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0525 0.0996 1.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9902 -1.2633 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -1.2626 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -0.8830 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2208 -0.9997 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 2.3916 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8011 1.4514 -0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 -0.4891 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0734 2.1994 -2.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2122 1.7444 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 0.4967 0.7289 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3067 -0.4870 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5604 0.2895 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4656 -1.7121 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 0.0069 0.2081 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.8578 -1.8060 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.0329 -1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -0.8871 -0.8627 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7227 -0.3795 1.6024 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6690 -0.4285 0.3939 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4035 0.1818 2.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0096 -0.6199 0.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1218 -1.6372 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4969 -0.9952 0.6531 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4031 0.6823 -0.8846 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5852 -0.2801 -0.6980 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3965 1.3276 -2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 0.4067 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 0.5608 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0883 0.4487 -1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 1.3692 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3788 2.9332 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 2.7860 -0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3644 0.8234 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 -0.9531 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8972 -2.3373 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -1.8429 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 -1.9352 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -1.7879 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 -0.4976 -3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7653 -1.9238 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 -0.6313 2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 3.2912 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 2.7563 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 2.2486 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4130 0.7591 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0983 1.9060 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 -1.3284 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -0.9120 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 2.3905 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 3.1749 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 1.6524 -2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 2.4770 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 1.4955 1.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 0.0277 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 -2.1272 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 3.5505 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4810 1.1769 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9370 0.5724 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7646 -2.5249 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4702 -1.0076 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 0.9881 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.4157 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5811 -0.8343 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -1.3837 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 0.6021 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7757 1.1963 2.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 0.2533 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2389 -0.4476 3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -2.5152 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 0.1682 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9965 -2.0584 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 -2.4696 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2918 -1.7438 0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 1.4898 -0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5617 -1.0348 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2970 1.9254 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5217 1.9774 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3258 0.5678 -3.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6320 -0.5296 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5351 -0.2545 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 75 1 0 0 0 0 2 18 1 0 0 0 0 2 76 1 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 32 1 0 0 0 0 4 35 1 0 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 6 35 2 0 0 0 0 7 37 1 0 0 0 0 7 89 1 0 0 0 0 8 39 1 0 0 0 0 8 41 1 0 0 0 0 9 41 1 0 0 0 0 9 44 1 0 0 0 0 10 43 1 0 0 0 0 10 99 1 0 0 0 0 11 45 1 0 0 0 0 11100 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 31 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 30 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 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 30 74 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 35 1 0 0 0 0 33 79 1 0 0 0 0 34 36 1 0 0 0 0 34 80 1 0 0 0 0 36 37 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 39 1 0 0 0 0 37 83 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 84 1 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 42 1 0 0 0 0 41 90 1 0 0 0 0 42 43 1 0 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 43 45 1 0 0 0 0 43 93 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 94 1 0 0 0 0 45 95 1 0 0 0 0 46 96 1 0 0 0 0 46 97 1 0 0 0 0 46 98 1 0 0 0 0 M END > DBMET02502 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NTSBMKIZRSBFTA-AIDOXSFESA-N/SDF?record_type=3d > [H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@]([H])(CC[C@]4(C)[C@@]3([H])C[C@@]([H])(O)[C@]12C)O[C@@]1([H])C[C@]([H])(O)[C@]([H])(O[C@@]2([H])C[C@]([H])(O)[C@]([H])(O)[C@@]([H])(C)O2)[C@@]([H])(C)O1)C1=CC(=O)OC1 > InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1 > NTSBMKIZRSBFTA-AIDOXSFESA-N > C35H54O11 > 650.806 > 650.366612559 > 10 > 100 > 70.66990556902154 > 1 > 5 > 0 > 0 > 4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11R,11aS)-7-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-3a,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one > 1.27 > 2.189968288000001 > -3.73 > 0 > 7 > 0 > 13.033784936487518 > 9.850830940947024 > -2.976075008150179 > 164.36999999999998 > 163.87390000000002 > 5 > 0 > 1.22e-01 g/l > digoxin (non-olefinic bond) > 0 $$$$