171284 -OEChem-12091916153D 75 78 0 1 0 0 0 0 0999 V2000 2.6450 0.5686 0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 -0.8007 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7058 0.0792 -0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 -2.2743 0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -1.5921 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3074 1.6276 0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 -0.2873 -1.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4439 2.7449 -1.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 -2.8733 -2.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 2.4858 2.7087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 -4.4404 -0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2858 2.1131 -0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7029 3.8977 -1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 2.6883 0.7082 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -2.9407 1.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -0.1239 -0.0711 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1780 -1.3055 0.8151 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9319 1.2928 0.5435 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8307 0.5508 -0.2219 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1093 -1.9708 0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3879 0.8129 -0.2922 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2818 1.1669 -0.1694 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5789 -0.2829 -0.5586 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1970 -0.9287 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3827 -0.9033 -1.2850 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7136 1.9413 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5941 -2.3835 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8478 3.1610 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 -4.0936 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 -1.0483 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 4.6516 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 -4.9369 2.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8038 0.2526 -0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5262 -1.8027 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0718 0.7880 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -1.2521 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0851 0.0596 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3900 0.7027 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5650 1.9641 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5061 2.7453 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5001 -0.0539 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8826 -0.5196 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -0.9754 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 0.8592 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 1.0533 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -2.5181 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 1.2648 0.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3196 1.8092 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8226 -0.8561 0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5174 -0.4618 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 -0.3839 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 2.5747 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 1.5564 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8418 3.3363 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 -2.7320 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4601 -2.5600 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7141 -2.9602 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -2.5613 -0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2974 1.0667 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0267 -1.2079 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 2.1786 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 -2.3853 -3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 4.9247 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 5.1572 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 4.9727 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -5.7953 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6867 -5.2959 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -4.3469 2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 0.8538 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3208 -2.8218 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 -1.8730 0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5161 2.4702 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7589 -0.9515 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2128 -0.3495 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4116 0.5484 1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 58 1 0 0 0 0 5 24 1 0 0 0 0 5 30 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 26 1 0 0 0 0 8 61 1 0 0 0 0 9 27 1 0 0 0 0 9 62 1 0 0 0 0 10 28 2 0 0 0 0 11 29 2 0 0 0 0 12 35 1 0 0 0 0 12 40 1 0 0 0 0 13 40 2 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 14 54 1 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 M END > DB02759 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UPSFMJHZUCSEHU-JYGUBCOQSA-N/SDF?record_type=3d > [H]N([C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](OC3=CC4=C(C=C3)C(C)=CC(=O)O4)[C@H](N([H])C(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(C)=O > InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1 > UPSFMJHZUCSEHU-JYGUBCOQSA-N > C26H34N2O13 > 582.5538 > 582.206089184 > 12 > 75 > 57.82587553625439 > 0 > 7 > 0 > 0 > N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > -0.81 > -2.835785227666665 > -2.02 > 1 > 4 > 0 > 12.245657929390147 > 11.748206110737675 > -1.5729468362934511 > 222.57 > 134.5718 > 8 > 0 > 5.55e+00 g/l > [(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate > 0 $$$$