449164 -OEChem-10051720043D 66 68 0 1 0 0 0 0 0999 V2000 -0.7412 0.4452 0.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6885 0.6233 -0.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 3.9095 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 -2.2157 0.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 1.0404 -2.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 1.9425 0.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8117 1.8824 0.4707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1393 -0.8992 2.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1369 0.1756 0.7055 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6908 0.0900 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2982 -2.1198 -0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 -3.5694 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0150 -3.4256 -0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 0.8879 -0.8875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 1.8488 -0.0837 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4183 2.7418 -1.0203 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3861 1.0635 0.9234 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8223 2.0244 -1.5588 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5912 1.3356 -0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8466 0.0362 -0.0256 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4533 -0.0397 0.0053 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7310 0.8909 0.9077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8691 0.5401 -0.0175 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4693 -1.5530 -0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7856 0.0307 1.6169 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7987 -0.2774 0.8772 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6611 -0.7575 0.6248 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6336 -0.9634 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 1.8967 2.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 -1.3175 -0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -1.7737 0.5749 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0877 -2.1780 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6366 -2.3157 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 2.5250 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0352 3.0866 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.2471 1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4861 2.7279 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 2.0926 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 -0.6442 0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 1.4067 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0449 0.1406 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 1.3517 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2538 0.6072 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 -1.7684 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4283 0.6708 2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5242 -0.0998 1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -1.5776 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -1.4293 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 2.7700 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 2.2467 2.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 1.2966 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2689 -2.3248 1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 4.3859 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -2.0429 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 -1.7716 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 0.3603 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5298 -1.8690 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 -2.6893 -2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9045 2.4527 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 1.8597 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 -0.3884 3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7045 -0.3623 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2258 0.3873 0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -1.3773 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -3.9310 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8567 -3.2079 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 56 1 0 0 0 0 6 22 1 0 0 0 0 6 59 1 0 0 0 0 7 23 1 0 0 0 0 7 60 1 0 0 0 0 8 25 1 0 0 0 0 8 61 1 0 0 0 0 9 26 1 0 0 0 0 9 62 1 0 0 0 0 10 27 1 0 0 0 0 10 63 1 0 0 0 0 11 31 1 0 0 0 0 11 64 1 0 0 0 0 12 32 1 0 0 0 0 12 65 1 0 0 0 0 13 33 1 0 0 0 0 13 66 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 29 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 32 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 31 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 33 1 0 0 0 0 31 52 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB02889 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SNMISNLUIRCRQE-SFSRYZOZSA-N/SDF?record_type=3d > [H][C@]1(C)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])N[C@@]1([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O > InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1 > SNMISNLUIRCRQE-SFSRYZOZSA-N > C19H33NO13 > 483.4642 > 483.195190147 > 14 > 66 > 0.5181071282118046 > 46.67483990958738 > 0 > 11 > 0 > 0 > (2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol > -2.71 > -5.8437232109999995 > -0.48 > 1 > 1 > 3 > 0 > 12.21006137836434 > 11.260042737070407 > 7.031590876811501 > 242.01999999999992 > 105.18909999999998 > 6 > 0 > 1.59e+02 g/l > biotin > 0 $$$$