441306 -OEChem-10051719263D 74 76 0 1 0 0 0 0 0999 V2000 -0.7117 -0.1238 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 0.2952 0.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 0.5968 1.4956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -2.3729 2.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7737 2.1520 -0.8572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9586 1.6527 0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 1.3652 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -3.7887 0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 -3.3443 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7476 0.0748 -1.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 2.5585 1.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1263 0.4966 -1.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -1.3953 0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2808 -2.4239 -0.3202 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9919 -1.2326 1.5808 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1930 -1.0185 0.6447 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2772 -2.0430 -0.5030 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9301 -2.1678 -1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 0.0316 0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0114 1.2500 -0.9442 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5052 0.9262 -0.9209 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5269 1.6708 0.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0141 0.7039 1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 1.2589 0.9385 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7879 -4.7219 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1148 3.1106 0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 2.6244 0.7952 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2047 3.1424 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 -6.1434 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 -0.0023 -2.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 2.0874 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 2.8987 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 1.8818 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 -1.7096 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -2.2821 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8853 -0.3760 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -1.1029 1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -1.6903 -1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -1.2247 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 -2.9250 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6166 -0.9427 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 2.0943 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 0.4441 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -3.8399 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 -0.2909 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 1.0582 2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 -3.2542 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -3.9955 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 0.9578 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 -2.2058 2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -4.4590 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -4.7128 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4384 3.8071 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 3.4399 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0378 3.2250 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 0.1588 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 3.3322 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 2.6692 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2660 1.8544 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 2.6473 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 4.2161 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -6.4666 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -6.2302 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 -6.8334 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 -0.1637 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 0.8910 -3.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2667 -0.8574 -3.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 3.4216 -2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 2.2595 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 3.4876 1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5559 2.1830 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 2.5151 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 0.4079 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 -0.0920 -0.4645 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 16 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 58 1 0 0 0 0 6 22 1 0 0 0 0 6 59 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 8 44 1 0 0 0 0 9 17 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 10 56 1 0 0 0 0 11 27 1 0 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 12 33 1 0 0 0 0 12 73 1 0 0 0 0 12 74 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 68 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 M END > DB00955 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CIDUJQMULVCIBT-MQDUPKMGSA-N/SDF?record_type=3d > CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O > InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 > CIDUJQMULVCIBT-MQDUPKMGSA-N > C21H41N5O7 > 475.587 > 475.30059868 > 12 > 74 > 50.758546209094916 > 0 > 8 > 0 > 0 > (2R,3R,4R,5R)-2-{[(1S,2S,3R,4S,6R)-4-amino-3-{[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-6-(ethylamino)-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol > -1.42 > -3.529179202333335 > -1.71 > 1 > 3 > 5 > 13.158974448550211 > 12.548225162153976 > 9.798353036493804 > 199.73000000000002 > 119.84389999999999 > 8 > 0 > 9.20e+00 g/l > 1-N-ethylsisomicin > 0 $$$$