68682 -OEChem-10051720503D 82 84 0 1 0 0 0 0 0999 V2000 0.6188 -1.1973 0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 1.5583 -0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 -0.1961 -2.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -3.3883 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 3.8456 -0.9214 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 -1.5638 2.8229 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -2.3379 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9734 -1.5183 2.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 -3.9870 -2.8189 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3742 -2.0184 0.9353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0297 -0.9789 -0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 1.9375 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -2.1041 2.8327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 0.8334 -1.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 5.7988 2.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5803 2.0302 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -1.0848 -0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3784 1.3770 -1.2665 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7009 -0.6952 0.4374 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4899 -0.0789 -1.7456 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4686 1.7810 -0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5657 0.7650 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 -2.5103 0.6267 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6767 2.5102 -1.3784 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6229 -2.4569 1.9154 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0630 -2.0137 1.6251 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1745 2.1897 -1.2693 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6697 -2.8937 0.5197 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7350 -2.9699 -0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6686 2.3916 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 4.0608 0.4439 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2987 3.7926 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 -1.3708 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 -3.9687 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 5.5011 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3725 -1.5838 0.0309 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8533 -0.3163 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1121 0.8600 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 -2.0535 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4969 2.0352 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -1.3023 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 -0.3354 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 2.7509 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 1.0340 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 0.8531 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1703 -2.9541 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 2.4891 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2051 -0.8580 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 -3.4553 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 -0.9600 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 2.8948 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 2.2761 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 2.6510 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -3.9043 0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6566 -1.9919 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 0.4048 -3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 2.2586 0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 1.6466 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 3.3864 1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 3.8963 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 4.5198 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 -4.9796 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 -3.6918 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 -1.4922 3.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 -1.7620 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 5.6733 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9826 6.1945 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 0.6631 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 0.7360 -2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -1.9113 3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2090 -2.3855 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7592 -1.4504 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1351 -0.0164 -1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7921 -0.5494 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 6.7472 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 5.1809 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -4.6299 -3.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1499 -2.2802 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 1.1250 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8733 0.5875 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6964 2.8109 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 2.3179 -1.1457 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 20 1 0 0 0 0 3 56 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 25 1 0 0 0 0 6 70 1 0 0 0 0 7 28 1 0 0 0 0 7 72 1 0 0 0 0 8 33 2 0 0 0 0 9 34 1 0 0 0 0 9 77 1 0 0 0 0 10 36 1 0 0 0 0 10 78 1 0 0 0 0 11 19 1 0 0 0 0 11 33 1 0 0 0 0 11 48 1 0 0 0 0 12 21 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 26 1 0 0 0 0 13 64 1 0 0 0 0 13 65 1 0 0 0 0 14 27 1 0 0 0 0 14 68 1 0 0 0 0 14 69 1 0 0 0 0 15 35 1 0 0 0 0 15 75 1 0 0 0 0 15 76 1 0 0 0 0 16 38 1 0 0 0 0 16 81 1 0 0 0 0 16 82 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 26 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 30 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 34 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 36 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 M END > DB06696 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MKKYBZZTJQGVCD-XTCKQBCOSA-N/SDF?record_type=3d > NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O > InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1 > MKKYBZZTJQGVCD-XTCKQBCOSA-N > C22H44N6O10 > 552.619 > 552.311891658 > 15 > 82 > 4.912815505635076 > 56.57946920591886 > 0 > 11 > 0 > 0 > (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-{[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide > -2.93 > -6.8532721766666675 > -1.13 > 1 > 5 > 3 > 5 > 13.009636566779156 > 12.49143560896301 > 9.985133112369638 > 297.27 > 129.08349999999996 > 10 > 0 > 4.10e+01 g/l > biotin > 0 $$$$