46937064 -OEChem-10051721003D 68 69 0 1 0 0 0 0 0999 V2000 2.3710 0.7457 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3936 -2.7584 0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 2.0788 0.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -0.8330 0.4102 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -2.9529 1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5169 4.8540 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 4.9452 0.3382 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4892 -5.4928 -0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9774 -0.5679 0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -0.5778 0.2332 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7873 -1.2264 -0.3149 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8185 -2.7320 -0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2719 -1.3782 -0.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5153 -3.3906 -0.4844 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6607 1.5844 0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5644 2.7300 1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 3.7263 -0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4525 4.1830 -0.6486 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6225 2.9570 -1.0536 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4547 -4.8740 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7648 3.3245 -1.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -1.2190 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 -0.5905 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 -0.9788 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 -0.3086 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 -0.6820 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3370 -0.0709 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6500 -0.5340 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8535 0.0390 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 -0.5653 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -1.0862 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 -3.1969 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 -1.2875 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -3.2699 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 1.0458 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 3.2539 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 2.3496 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 3.2556 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 4.8454 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 2.4063 -1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -5.3611 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -5.0360 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8132 -0.9633 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 0.4205 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 -2.6847 1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7065 4.0316 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 2.4247 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 3.7537 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -2.3111 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 -0.8722 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3021 -0.8968 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1652 0.5005 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3547 4.5278 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 5.3877 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7117 -2.0681 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 -0.6852 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4708 -6.4364 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8089 -0.5888 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 0.7809 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1316 -0.3635 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2300 -1.7748 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 1.0230 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3179 -0.3605 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6851 -0.2253 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7079 -1.6286 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8433 1.1334 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7808 -0.3032 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8654 -0.2804 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 12 1 0 0 0 0 5 45 1 0 0 0 0 6 17 1 0 0 0 0 6 53 1 0 0 0 0 7 18 1 0 0 0 0 7 54 1 0 0 0 0 8 20 1 0 0 0 0 8 57 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 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 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 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 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 M END > DB07341 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GHTLMVRROQXELT-HTYYFBMYSA-N/SDF?record_type=3d > [H][C@]1(O)C[C@]([H])(O[C@]2([H])[C@@]([H])(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]2([H])OCCCCCCCC)O[C@@]([H])(C)[C@@]1([H])O > InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 > GHTLMVRROQXELT-HTYYFBMYSA-N > C20H39NO8 > 421.5256 > 421.267567229 > 9 > 68 > 0.9804502203011816 > 46.83608987812494 > 1 > 5 > 0 > 1 > (2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol > 0.26 > 0.882591547666666 > -1.98 > 0 > 1 > 2 > 1 > 13.57875162960854 > 12.962976550077189 > 8.700317778417814 > 143.86 > 103.96860000000001 > 11 > 1 > 4.43e+00 g/l > biotin > 0 $$$$