3037206 -OEChem-10061700183D 73 75 0 1 0 0 0 0 0999 V2000 -1.0766 -0.5672 0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 -0.3552 0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 0.1105 1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 -3.2674 2.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 0.4616 1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 1.9378 -0.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1802 1.5875 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9096 -4.1985 -0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1318 -3.9749 -0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 0.2266 -1.7005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 1.8051 1.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2324 1.7134 -1.4195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 -1.9326 0.5398 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7248 -1.7418 0.5627 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4506 -1.9983 1.3845 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7731 -2.7732 -0.7498 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8122 -2.5803 -0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5124 -2.4788 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 -0.2946 0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1768 1.2471 -0.9873 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7032 0.8009 -0.9321 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7547 1.4868 0.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3958 0.4063 1.2377 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8203 1.8292 1.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3875 0.3264 1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 2.6107 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 1.1176 -0.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7139 2.5612 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 2.8169 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 1.0714 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 0.3681 -3.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6877 1.6776 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 -2.2989 1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -1.9906 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3604 -1.2510 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6133 -2.5051 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 -2.1819 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5688 -3.1351 -2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -1.4594 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 -1.1930 -0.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2665 2.1989 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3345 0.4404 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -0.0457 2.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 2.3489 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 0.5442 2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9024 -0.6003 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 -4.7356 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -4.3695 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5020 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -4.0254 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 2.1873 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 3.6545 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 0.5603 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -3.2475 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 3.1357 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 3.0548 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4823 3.6500 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7929 3.0392 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 2.8186 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 0.3482 -1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 1.5592 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 0.0243 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 2.5882 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5326 1.6725 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 1.3324 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 2.7575 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4239 -0.3726 -3.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 1.3557 -3.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 0.1821 -3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 1.2400 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0296 2.1725 -2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0642 0.6495 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1298 2.2113 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 54 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 21 1 0 0 0 0 6 63 1 0 0 0 0 7 22 1 0 0 0 0 7 64 1 0 0 0 0 8 16 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 17 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 20 1 0 0 0 0 10 31 1 0 0 0 0 10 60 1 0 0 0 0 11 24 1 0 0 0 0 11 65 1 0 0 0 0 11 66 1 0 0 0 0 12 30 1 0 0 0 0 12 32 1 0 0 0 0 12 70 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 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 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 M END > DB13274 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DNYGXMICFMACRA-XHEDQWPISA-N/SDF?record_type=3d > CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 > InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 > DNYGXMICFMACRA-XHEDQWPISA-N > C20H41N5O7 > 463.576 > 463.30059868 > 12 > 73 > 49.66129412670688 > 0 > 8 > 0 > 0 > (2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,6S)-3-amino-6-[(methylamino)methyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol > -1.84 > -3.5537305539999995 > -1.42 > 1 > 3 > 5 > 13.159314888955901 > 12.548824540405306 > 10.062735189141732 > 199.73000000000002 > 113.60189999999997 > 7 > 0 > 1.75e+01 g/l > (2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,6S)-3-amino-6-[(methylamino)methyl]oxan-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol > 0 $$$$