8378 -OEChem-03052013533D 88 91 0 1 0 0 0 0 0999 V2000 0.6873 -1.6258 -0.1083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -0.2523 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 -1.6365 -2.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2602 -0.4652 -1.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1014 -4.4369 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 1.5281 0.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 0.6107 0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 -3.0607 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 3.5089 -0.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 4.2029 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 -1.3596 1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 0.2805 -4.4365 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 2.2473 1.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -0.7104 1.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 -4.9543 2.3523 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 1.9688 -2.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6467 1.0334 -1.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5327 4.0299 2.6444 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 1.3555 2.7548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 -2.2525 -0.0389 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9937 -1.1711 0.3282 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3782 -1.7641 0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9186 -3.3850 0.9930 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3128 -3.9582 1.2801 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2970 -2.8585 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -2.2571 -1.0775 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8846 -0.7087 -1.3418 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5994 -2.0499 -0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1281 -0.8314 -2.6544 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6899 1.0603 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7984 2.0021 -1.5801 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4208 3.4350 -1.1735 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9780 -0.4126 -0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1240 3.8868 0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1272 2.8187 1.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4706 -0.1762 -0.6022 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2554 -0.0568 0.7147 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6920 0.5063 -3.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5837 0.8999 1.7109 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0780 0.6107 1.8309 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8228 2.7518 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 1.6462 2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -2.6464 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6194 -0.6688 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 -2.1829 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 -3.0302 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6915 -4.4678 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2928 -3.2934 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 -2.4200 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0745 -3.3183 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 0.0965 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -2.0623 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7161 -1.3701 -3.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 0.9977 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 1.6406 -2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 4.1297 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8872 -1.3805 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 0.0019 0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2204 -1.0983 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 4.8192 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9279 3.0661 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 -5.7093 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1503 -5.3760 2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 -1.0246 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2833 0.2638 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 -4.8120 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0207 1.0220 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 1.1452 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0403 0.7980 2.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 -0.3813 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 -3.9095 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 2.4701 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 1.9701 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 1.0172 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 2.5411 -2.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 2.6452 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 1.6735 3.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1413 0.9307 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6304 1.1424 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5802 3.2730 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 4.5680 0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8558 -1.2844 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 1.1501 -4.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7382 2.4042 1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 3.9416 3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 4.2801 3.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 2.0311 3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 0.4407 3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 2 30 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 23 1 0 0 0 0 5 66 1 0 0 0 0 6 30 1 0 0 0 0 6 35 1 0 0 0 0 7 33 1 0 0 0 0 7 40 1 0 0 0 0 8 28 1 0 0 0 0 8 71 1 0 0 0 0 9 32 1 0 0 0 0 9 80 1 0 0 0 0 10 34 1 0 0 0 0 10 81 1 0 0 0 0 11 37 1 0 0 0 0 11 82 1 0 0 0 0 12 38 1 0 0 0 0 12 83 1 0 0 0 0 13 39 1 0 0 0 0 13 84 1 0 0 0 0 14 22 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 24 1 0 0 0 0 15 62 1 0 0 0 0 15 63 1 0 0 0 0 16 31 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 36 1 0 0 0 0 17 78 1 0 0 0 0 17 79 1 0 0 0 0 18 41 1 0 0 0 0 18 85 1 0 0 0 0 18 86 1 0 0 0 0 19 42 1 0 0 0 0 19 87 1 0 0 0 0 19 88 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 38 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 36 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 41 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 42 1 0 0 0 0 40 70 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 M END > DB00452 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PGBHMTALBVVCIT-VCIWKGPPSA-N/SDF?record_type=3d > NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O > InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 > PGBHMTALBVVCIT-VCIWKGPPSA-N > C23H46N6O13 > 614.6437 > 614.312285588 > 19 > 88 > 6.001604124870615 > 59.47490387620957 > 0 > 13 > 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)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol > -2.81 > -8.415177746000001 > -0.98 > 1 > 6 > 4 > 6 > 13.193857691471669 > 12.290324665825167 > 9.734546801603596 > 353.10999999999996 > 135.9002999999999 > 9 > 0 > 6.47e+01 g/l > (2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}oxane-3,4-diol > 0 $$$$