46937084 -OEChem-10051721063D 67 68 0 1 0 0 0 0 0999 V2000 2.2503 0.3766 -0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -2.9910 0.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 1.9143 1.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -0.9400 0.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -3.2778 1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4357 1.7533 -1.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 4.3532 -1.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2907 4.7694 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -5.8128 -0.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 -0.9258 0.1747 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4658 -1.6996 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 1.3044 0.4387 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3729 -3.1691 0.1315 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6311 2.3711 -0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9475 -1.6424 -0.2664 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6037 3.2843 -1.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0334 -3.7622 -0.3229 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6192 3.8406 -0.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0176 2.7018 0.7874 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8437 -5.1980 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 3.2145 1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3667 -1.2318 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -0.4383 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8365 -0.7176 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 0.1160 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3301 -0.1420 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4718 0.6361 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8182 0.2860 -0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9618 1.0269 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -0.8549 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -1.6173 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -1.2428 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7185 0.7876 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 -3.7314 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 2.9769 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -1.6246 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 2.7248 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 -3.7355 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 4.4062 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 2.0519 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -5.2391 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -5.7752 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 3.8466 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 2.3716 2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7021 3.7821 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -0.9514 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 -2.3056 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 -2.9053 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 1.1654 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 4.9232 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 4.2693 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 0.6321 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 -0.6829 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0796 -1.7836 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 -0.4881 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0319 -0.1021 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7225 1.1819 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7504 -6.7262 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2795 0.1168 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5496 -1.2157 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2844 1.7125 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5011 0.4044 1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8030 0.5388 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9974 -0.7928 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0248 0.7685 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9141 0.7635 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8300 2.1105 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 22 1 0 0 0 0 5 13 1 0 0 0 0 5 48 1 0 0 0 0 6 14 1 0 0 0 0 6 49 1 0 0 0 0 7 16 1 0 0 0 0 7 50 1 0 0 0 0 8 18 1 0 0 0 0 8 51 1 0 0 0 0 9 20 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 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 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 M END > DB07633 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FBVFDKBCZLMLQT-PPCMOIRNSA-N/SDF?record_type=3d > [H][C@@]1(O)C[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OCCCCCCCC)O[C@]1([H])CO > InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1 > FBVFDKBCZLMLQT-PPCMOIRNSA-N > C20H38O9 > 422.5103 > 422.251582814 > 9 > 67 > -7.094116125230312e-06 > 46.18704688894134 > 1 > 5 > 0 > 1 > (2S,3S,4R,5S,6S)-2-{[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 0.75 > 0.7791299623333326 > -1.87 > 0 > 0 > 2 > 0 > 13.192987967220931 > 12.21548939502095 > -2.9789511933967745 > 138.07000000000002 > 102.72470000000001 > 11 > 1 > 5.72e+00 g/l > biotin > 0 $$$$