448469 -OEChem-03311913273D 82 84 0 1 0 0 0 0 0999 V2000 1.2608 -2.1356 0.9324 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 -0.2866 0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6371 -1.6728 -0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 0.1773 1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 -1.0694 2.5133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1123 0.3839 1.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 -3.7833 0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 2.4157 -0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 2.4624 0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1674 -1.5983 0.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 -3.8435 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 1.0420 -2.9729 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6888 -0.2808 1.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 -3.0686 -2.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.1858 -1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8480 2.3209 1.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 4.1970 -0.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 3.1055 -3.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9897 2.6532 1.8886 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 0.8970 0.3642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -1.6355 0.4667 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1890 -1.6900 0.1059 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6267 0.3349 0.7955 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5953 0.3491 -0.3440 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8381 -1.0912 1.3138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5006 -1.7537 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7652 -0.8339 0.9381 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5387 -2.8884 -0.5044 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0244 -0.4924 0.1381 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7817 -2.4092 -1.2621 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2281 1.7712 -0.7623 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1338 0.5362 0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2926 -0.2072 1.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3437 2.0555 0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8765 -2.5501 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1615 1.8101 -1.8635 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6324 0.3012 0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -3.5656 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7191 1.8273 0.5318 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2823 2.8103 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8485 3.2101 -2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 2.0117 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7810 2.3693 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -1.0918 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2539 0.9261 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -0.1566 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 -1.6849 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -1.2714 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6553 -2.7964 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 -1.3375 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -3.4494 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 0.1883 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 -1.7425 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 2.2780 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1058 0.2424 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2408 -0.1242 2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 2.4121 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3711 0.4409 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 1.3482 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7494 -0.0328 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 -4.3267 -2.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 -4.0250 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6302 2.1331 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -1.9905 2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 0.8525 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6574 -3.3613 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 2.5327 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2783 2.6214 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7123 3.4065 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 3.8530 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 3.6745 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2007 -1.7018 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -4.4562 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 1.0530 -3.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5266 0.0597 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 -3.8219 -3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3257 3.1661 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 3.3485 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 2.4125 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5281 1.6186 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 4.6574 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6946 4.0080 -3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 25 1 0 0 0 0 5 64 1 0 0 0 0 6 27 1 0 0 0 0 6 65 1 0 0 0 0 7 28 1 0 0 0 0 7 66 1 0 0 0 0 8 34 1 0 0 0 0 8 39 1 0 0 0 0 9 31 1 0 0 0 0 9 69 1 0 0 0 0 10 33 1 0 0 0 0 10 72 1 0 0 0 0 11 35 1 0 0 0 0 11 73 1 0 0 0 0 12 36 1 0 0 0 0 12 74 1 0 0 0 0 13 37 1 0 0 0 0 13 75 1 0 0 0 0 14 38 1 0 0 0 0 14 76 1 0 0 0 0 15 35 2 0 0 0 0 16 39 1 0 0 0 0 16 77 1 0 0 0 0 17 40 1 0 0 0 0 17 81 1 0 0 0 0 18 41 1 0 0 0 0 18 82 1 0 0 0 0 19 42 2 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 20 58 1 0 0 0 0 21 26 1 0 0 0 0 21 35 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 31 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 38 1 0 0 0 0 30 53 1 0 0 0 0 31 36 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 37 1 0 0 0 0 33 56 1 0 0 0 0 34 40 1 0 0 0 0 34 57 1 0 0 0 0 36 41 1 0 0 0 0 36 59 1 0 0 0 0 37 39 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 43 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > DB03296 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CILYIEBUXJIHCO-LPTWSRJFSA-N/SDF?record_type=3d > [H]N([C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@@]1([H])[C@H](O)[C@H](O)CO)C(O)=O)C(C)=O > InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21-,23-/m0/s1 > CILYIEBUXJIHCO-LPTWSRJFSA-N > C23H39NO19 > 633.5511 > 633.211628071 > 19 > 82 > 58.74661882942627 > 0 > 13 > 0 > 0 > (2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > -2.69 > -7.105608810333331 > -0.73 > 1 > 3 > -1 > 11.241832521904279 > 2.837864781337939 > -3.632612950722255 > 335.08 > 128.60799999999992 > 11 > 0 > 1.17e+02 g/l > (2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 $$$$