33042 -OEChem-01291911543D 65 67 0 1 0 0 0 0 0999 V2000 1.3534 -0.7204 0.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2968 -0.8339 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 1.4469 0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -2.8289 -1.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 1.3651 -0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 0.0211 -2.5884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3163 -0.4207 -0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 0.2394 0.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9819 1.8618 -1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 3.5600 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -1.4863 2.8015 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -3.7061 1.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 -0.4860 -2.7865 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 2.1254 2.9637 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 -0.7397 0.6665 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0106 -1.1360 -0.3394 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1957 -1.6926 1.8708 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9432 -2.6171 -0.7517 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8422 -3.5889 0.4382 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2693 -3.1621 1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 0.5572 -0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9666 0.1333 -0.6025 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4988 0.4226 -1.8148 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9043 -0.0580 -1.4371 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2990 0.4798 0.0391 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4905 0.8350 -0.3377 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5094 0.9932 0.8301 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5305 1.8923 -0.4497 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1214 2.4703 -0.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9998 2.0118 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 3.0613 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 0.2621 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 -0.5716 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 -1.4708 2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -2.8708 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5824 -4.5850 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2438 -3.3290 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -3.8243 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 1.0393 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 -0.2630 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 1.4064 -2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 -1.1047 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2232 0.4574 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7401 1.8171 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3874 0.0286 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 2.4431 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9537 3.2081 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -0.5282 3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 -2.0897 3.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 -2.7984 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0318 -4.3207 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 -2.6328 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 1.7236 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 2.9982 1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -1.4291 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9235 -0.2098 -2.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 2.3053 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4219 3.8798 1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 -0.5321 -3.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 -1.3126 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 0.1501 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 2.7835 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 2.8628 3.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 2.4108 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 4.2593 0.2013 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 27 1 0 0 0 0 4 18 1 0 0 0 0 4 52 1 0 0 0 0 5 22 1 0 0 0 0 5 29 1 0 0 0 0 6 24 1 0 0 0 0 6 59 1 0 0 0 0 7 25 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 28 1 0 0 0 0 9 62 1 0 0 0 0 10 31 1 0 0 0 0 10 65 1 0 0 0 0 11 17 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 19 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 23 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 30 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 28 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > DB03615 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NSKGQURZWSPSBC-VVPCINPTSA-N/SDF?record_type=3d > [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@@H](O)[C@H]1O > InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 > NSKGQURZWSPSBC-VVPCINPTSA-N > C17H34N4O10 > 454.4727 > 454.227493328 > 14 > 65 > 44.89776055858383 > 0 > 10 > 0 > 0 > (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol > -2.92 > -6.430578507000001 > -0.71 > 1 > 3 > 4 > 12.97346923745469 > 12.192961064467939 > 9.669054121110559 > 262.38 > 100.17199999999998 > 6 > 0 > 8.87e+01 g/l > lauric acid > 0 $$$$