448828 -OEChem-10051719443D 67 69 0 1 0 0 0 0 0999 V2000 2.4224 0.2482 -0.3389 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 0.4953 0.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1153 -0.0654 -1.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5901 0.8062 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 3.0675 -1.9161 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4322 -0.5317 -2.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 -1.1176 -2.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4075 -2.9001 -1.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 -2.5843 1.6702 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 2.2040 -0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 3.4600 1.7476 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2895 0.0656 -1.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 1.4223 3.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4313 -3.7824 0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6178 -1.3593 2.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7913 -1.4536 0.8227 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6124 -0.3434 1.7801 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 1.4754 -0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1706 1.7106 -1.7610 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5658 1.3644 0.7131 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0215 0.8097 -2.0919 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0711 0.8469 -0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7884 0.4621 -0.6896 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3968 -0.7275 -1.4342 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1389 -0.0698 -0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6167 -1.9210 -0.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3652 -1.4902 0.7562 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7125 -0.2565 1.3944 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1805 0.9980 -0.6727 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7838 -1.4536 -0.2434 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0128 2.7142 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 0.6217 -0.2409 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5312 0.2849 2.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6282 -0.4623 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 -2.5382 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 2.2926 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 1.5247 -2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 0.8754 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 1.1194 -3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 1.8542 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 1.3132 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -0.4345 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 0.1504 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -2.4083 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 -1.2805 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -0.4999 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 1.2096 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2555 -1.7276 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 3.2942 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 2.5673 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1626 1.4947 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 3.6264 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 -0.4609 3.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5254 0.6003 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -0.5266 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 -2.3502 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 -2.6029 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -0.3482 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 -2.4909 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -2.7550 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4065 2.9021 -0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6897 4.3063 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4715 0.7922 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3291 0.3708 1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 1.7520 3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7649 -4.4573 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6274 -0.8734 3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 19 1 0 0 0 0 5 52 1 0 0 0 0 6 21 1 0 0 0 0 6 55 1 0 0 0 0 7 24 1 0 0 0 0 7 58 1 0 0 0 0 8 26 1 0 0 0 0 8 59 1 0 0 0 0 9 27 1 0 0 0 0 9 60 1 0 0 0 0 10 29 1 0 0 0 0 10 61 1 0 0 0 0 11 31 1 0 0 0 0 11 62 1 0 0 0 0 12 32 1 0 0 0 0 12 63 1 0 0 0 0 13 33 1 0 0 0 0 13 65 1 0 0 0 0 14 35 1 0 0 0 0 14 66 1 0 0 0 0 15 17 1 0 0 0 0 15 67 1 0 0 0 0 16 30 1 0 0 0 0 16 34 2 0 0 0 0 17 34 1 0 0 0 0 17 64 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 31 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 33 1 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 35 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 34 1 0 0 0 0 32 51 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > DB01922 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AHRWQUNEPBVNOT-IVJVVCOPSA-N/SDF?record_type=3d > [H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O[C@]3([H])[C@@]([H])(CO)N=C(NO)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O > InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1 > AHRWQUNEPBVNOT-IVJVVCOPSA-N > C18H32N2O15 > 516.4511 > 516.180268364 > 17 > 67 > 0.02221121013574698 > 47.013145311415975 > 0 > 12 > 0 > 0 > (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4R,5S)-4,5-dihydroxy-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -2.89 > -6.884625295333334 > -0.42 > 1 > 0 > 3 > 0 > 12.298836608785319 > 11.835940715238756 > 5.356872606385689 > 283.84000000000003 > 115.99180000000001 > 7 > 0 > 1.98e+02 g/l > biotin > 0 $$$$