3081545 -OEChem-10051720383D 78 81 0 1 0 0 0 0 0999 V2000 -1.8307 -0.5790 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.5180 0.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2901 -0.4223 0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 0.7873 0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 -0.0753 -2.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 -1.2163 0.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4699 -1.9926 -0.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0435 -1.0561 0.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 1.4280 2.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3274 1.2225 2.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -2.3597 -2.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 2.0231 -1.8988 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -3.1349 1.2359 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 2.4423 0.2158 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4748 1.7792 0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6522 0.4133 -0.6977 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6949 -0.0135 -0.6608 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1683 -1.1048 -0.0211 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1377 0.7898 -1.6653 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6654 -1.9065 0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 1.3359 -0.9487 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9303 -2.4283 0.2884 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6937 -1.2956 -0.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1469 0.2045 -0.2281 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5018 0.1500 0.0353 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7035 1.5397 0.6534 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6583 -0.7994 0.3669 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0272 -0.1991 0.0263 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0589 2.1306 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2064 1.1941 0.6442 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9478 -0.2071 1.2346 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0688 0.3869 2.0875 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2198 0.9120 1.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6620 -0.1609 0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4534 -0.7285 -0.5510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7686 3.3637 -2.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8236 -1.9052 -1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 0.6869 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -1.8151 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 1.5838 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -2.7335 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -1.2747 1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 2.0395 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 -3.1437 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4245 -1.7653 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 -0.4938 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4258 0.2676 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 1.4617 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6143 -1.1051 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1681 -0.1678 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1950 3.1051 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0808 2.3157 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2487 1.1066 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2624 -0.7040 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 2.0995 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -3.5240 0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 -3.9241 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 -0.3842 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 -0.7200 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 1.8412 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1491 -0.9747 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 0.0500 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7374 2.0879 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7577 3.3548 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2463 1.1795 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6181 2.6769 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6331 -1.7788 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 3.9718 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 3.8642 -2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 3.3543 -2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9320 -1.0973 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2235 -2.7367 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5505 -1.6216 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4228 0.8087 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0587 -0.3208 -1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 1.0449 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5963 0.4080 2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9061 -3.1118 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 59 1 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 7 27 1 0 0 0 0 7 67 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 76 1 0 0 0 0 10 33 1 0 0 0 0 10 77 1 0 0 0 0 11 37 1 0 0 0 0 11 78 1 0 0 0 0 12 21 1 0 0 0 0 12 36 1 0 0 0 0 12 55 1 0 0 0 0 13 22 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 26 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 30 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 16 34 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 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 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > DB04626 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZNUGFQTQHRASN-XQENGBIVSA-N/SDF?record_type=3d > CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](N)[C@H](O)[C@H]1O > InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 > XZNUGFQTQHRASN-XQENGBIVSA-N > C21H41N5O11 > 539.5771 > 539.280257179 > 16 > 78 > 4.583593900331232 > 54.459241740375845 > 0 > 11 > 0 > 0 > (2R,3R,4S,5S,6S)-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl]oxy}-5-amino-6-(hydroxymethyl)oxane-3,4-diol > -2.77 > -6.508110424333332 > -1.01 > 1 > 5 > 4 > 5 > 13.01068649753168 > 12.289232377008174 > 9.531348696338803 > 283.64 > 120.91429999999998 > 6 > 0 > 5.33e+01 g/l > biotin > 0 $$$$