56928061 -OEChem-11052019273D 73 76 0 1 0 0 0 0 0999 V2000 1.1856 -0.5391 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4555 -2.0804 -1.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 0.0691 -0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -1.8035 -0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 0.5283 -0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -3.5488 0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 -2.3872 1.8243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 -0.7025 3.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5583 0.3941 1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -0.7472 1.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 1.9360 -2.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 -4.0026 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 4.5113 -0.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0294 0.9367 2.7114 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 3.6812 -1.3272 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 2.5552 -1.9959 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -0.6905 -1.1754 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1342 -2.0209 -1.6392 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5375 -0.9756 -0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9516 -0.6205 -1.1367 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3116 -3.2399 -1.1942 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2314 -1.4355 1.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1854 -2.9677 -1.3575 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7598 0.6772 -0.3551 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4950 -0.2538 2.0803 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4951 1.2300 0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2450 0.8606 1.3503 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1989 0.5855 1.1103 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1358 2.0172 -0.9982 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6846 0.9252 1.2876 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6221 2.3446 -0.8019 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0171 2.2892 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 2.2718 -0.7711 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0505 -4.1175 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 3.5785 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4579 0.7415 2.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 0.1372 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -2.0286 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 -0.4999 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -4.1190 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1753 -1.9438 0.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -2.7773 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 -0.1264 -0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 0.1226 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 1.6199 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 1.7130 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 1.2467 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 2.8152 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2637 0.1417 0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 1.6285 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4934 3.0815 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0895 2.5029 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 1.8825 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1617 -4.0953 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 -5.0831 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -2.7976 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 -3.1622 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5392 0.1752 3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 0.0670 3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 4.0224 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 3.4254 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 3.8687 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 3.7134 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 -0.2375 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 -1.3526 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4315 1.2267 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 3.2075 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 1.6997 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8019 -0.2009 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 0.6989 3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0495 1.5658 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -4.7459 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 5.3247 -0.3068 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 18 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 6 21 1 0 0 0 0 6 56 1 0 0 0 0 7 22 1 0 0 0 0 7 57 1 0 0 0 0 8 25 1 0 0 0 0 8 59 1 0 0 0 0 9 27 1 0 0 0 0 9 64 1 0 0 0 0 10 28 1 0 0 0 0 10 65 1 0 0 0 0 11 29 1 0 0 0 0 11 66 1 0 0 0 0 12 34 1 0 0 0 0 12 72 1 0 0 0 0 13 35 1 0 0 0 0 13 73 1 0 0 0 0 14 30 1 0 0 0 0 14 36 1 0 0 0 0 14 58 1 0 0 0 0 15 31 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 16 33 1 0 0 0 0 16 67 1 0 0 0 0 16 68 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 34 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 30 32 1 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 33 35 1 0 0 0 0 33 53 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > DB11520 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GRRNUXAQVGOGFE-HUCHGKBZSA-N/SDF?record_type=3d > [H][C@@]12OC3(O[C@]1([H])[C@H](O[C@]1([H])[C@@H](O)[C@H](N)C[C@H](NC)[C@H]1O)O[C@H](CO)[C@@H]2O)O[C@]([H])([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]3O > InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 > GRRNUXAQVGOGFE-HUCHGKBZSA-N > C20H37N3O13 > 527.524 > 527.232638263 > 16 > 73 > 2.654678383563025 > 50.66168309762969 > 0 > 11 > 0 > 0 > (3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy}-6'-[(1S)-1-amino-2-hydroxyethyl]-6-(hydroxymethyl)-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol > -2.92 > -6.371839092666666 > -0.39 > 1 > 3 > 4 > 3 > 12.7002703200608 > 11.405560962123007 > 9.550980648647341 > 272.06 > 114.05379999999998 > 6 > 0 > 2.13e+02 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 $$$$