123865 -OEChem-11052019133D 74 76 0 1 0 0 0 0 0999 V2000 1.6389 -0.5196 0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 -0.6997 0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7079 0.2686 1.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -3.4402 1.9745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 -0.0158 1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 1.8243 -0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2863 1.5096 0.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 3.8157 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8746 2.9455 -1.5006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0638 1.4658 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -4.1348 -0.4982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0921 -4.3243 -0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1098 0.1606 -1.6314 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 1.6372 1.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 -1.9097 0.5184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9778 -2.0718 0.5273 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3167 -2.1623 1.3540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6438 -2.7330 -0.7825 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9436 -2.8970 -0.7732 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3346 -2.6070 -1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 0.2264 1.2166 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6046 -0.4106 0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3047 1.1635 -0.9162 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8356 0.7003 -0.8860 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7354 1.6541 1.2895 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8610 1.3919 0.5174 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1018 2.4460 0.0296 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1016 0.9120 -0.1912 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6110 2.3644 -0.2258 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4947 0.2161 1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 0.8197 -0.2729 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3475 2.7090 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0989 -0.6230 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9605 0.3182 -3.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 -2.1750 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7936 -2.4369 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 -1.4239 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 -2.3358 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 -2.6114 -1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -3.2529 -2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -1.5819 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 -0.2385 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 -1.2989 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 2.1229 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 0.3478 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 2.1603 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 2.0884 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 0.3686 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 2.9650 0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 -0.7013 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 0.4247 2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -4.2011 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 -4.6521 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 -4.4909 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -4.8506 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 -3.4363 2.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0751 1.3350 0.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 2.6961 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 2.9255 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5656 3.5527 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0931 0.2906 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0593 1.1617 2.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 2.5918 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1404 2.4848 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6259 1.5872 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 4.1486 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 2.4030 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8252 -1.1489 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 -1.1700 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1886 -0.6654 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6048 -0.4091 -3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2702 1.3135 -3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 0.1249 -3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0346 1.4143 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 17 1 0 0 0 0 4 56 1 0 0 0 0 5 22 1 0 0 0 0 5 30 1 0 0 0 0 6 24 1 0 0 0 0 6 64 1 0 0 0 0 7 26 1 0 0 0 0 7 65 1 0 0 0 0 8 27 1 0 0 0 0 8 66 1 0 0 0 0 9 29 1 0 0 0 0 9 67 1 0 0 0 0 10 31 1 0 0 0 0 10 74 1 0 0 0 0 11 18 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 19 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 23 1 0 0 0 0 13 34 1 0 0 0 0 13 61 1 0 0 0 0 14 25 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 32 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 M END > DB04263 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BRZYSWJRSDMWLG-DJWUNRQOSA-N/SDF?record_type=3d > [H][C@]1(O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@@]3([H])OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O[C@]([H])([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]1N > InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 > BRZYSWJRSDMWLG-DJWUNRQOSA-N > C20H40N4O10 > 496.5524 > 496.27444352 > 14 > 74 > 4.0018950956668125 > 50.29107025343376 > 0 > 10 > 0 > 0 > (2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2S,3S,4R,6S)-4,6-diamino-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol > -2.41 > -5.300846420333334 > -0.93 > 1 > 4 > 3 > 4 > 12.91577550005399 > 12.420529034974097 > 9.602202938167531 > 248.39 > 114.00359999999998 > 6 > 0 > 5.83e+01 g/l > (2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2S,3S,4R,6S)-4,6-diamino-3-{[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-2-[(1R)-1-hydroxyethyl]oxane-3,4-diol > 0 $$$$