119339 -OEChem-10051720393D 85 88 0 1 0 0 0 0 0999 V2000 -2.3683 0.0642 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 -0.7861 0.9023 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5876 1.2001 -3.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 0.9419 -0.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -0.0678 0.3643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9299 3.7591 -0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 -1.7990 2.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1699 -1.3415 0.4519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -2.0969 -2.8055 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 0.4756 -2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 -0.6831 -0.5555 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 -3.9053 0.6071 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5829 1.8189 3.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 2.8676 0.8162 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1866 -1.7521 -1.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 0.9535 2.0832 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7087 -3.0529 0.7995 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 2.0597 -0.9317 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 1.4107 0.0692 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2943 0.9840 -1.0129 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3429 0.2900 0.0624 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3466 -0.3051 -1.3391 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1301 0.2695 -2.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2040 0.7256 0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9371 2.7628 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 0.0263 1.2963 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1694 -1.2157 0.8987 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2026 -0.9080 -0.1849 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5644 -0.1845 -1.3763 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9537 -1.8994 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4858 -0.3046 -0.2555 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2964 1.0000 -0.2082 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2309 -1.1124 -2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 0.7771 -0.7407 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3595 -0.3998 -0.0015 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4619 -1.6407 -0.0841 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3980 1.7711 3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6833 -4.3310 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2204 -3.0219 2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0326 -2.8043 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 2.6173 3.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 2.9039 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1813 3.9330 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 1.4658 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 1.8333 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 0.6238 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2836 -0.0901 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 -0.5091 -2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 1.7330 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 3.0112 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4261 2.7837 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -0.3000 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5255 -1.9699 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 -1.8604 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 0.2443 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 1.5698 -3.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 -0.6196 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3718 1.3156 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1335 1.0454 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -1.6157 -1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 -0.5480 -3.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 1.6807 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -0.1207 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3625 4.6098 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3405 -1.9912 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 -1.9680 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 2.1496 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0175 -3.1043 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1079 -2.5451 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6976 -4.5012 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 -4.3733 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 -5.1563 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 -2.4934 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 -2.5207 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -4.0288 2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -2.6691 -3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1050 -0.3133 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1718 0.1271 -0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 2.1078 3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 2.8225 4.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 3.5612 3.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -4.6325 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9844 4.6271 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3596 4.4902 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 3.4429 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 30 1 0 0 0 0 3 23 1 0 0 0 0 3 56 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 28 1 0 0 0 0 5 31 1 0 0 0 0 6 25 1 0 0 0 0 6 64 1 0 0 0 0 7 27 1 0 0 0 0 7 66 1 0 0 0 0 8 31 1 0 0 0 0 8 36 1 0 0 0 0 9 33 1 0 0 0 0 9 76 1 0 0 0 0 10 34 1 0 0 0 0 10 77 1 0 0 0 0 11 35 1 0 0 0 0 11 78 1 0 0 0 0 12 40 1 0 0 0 0 12 82 1 0 0 0 0 13 37 2 0 0 0 0 14 42 2 0 0 0 0 15 22 1 0 0 0 0 15 30 2 0 0 0 0 16 26 1 0 0 0 0 16 37 1 0 0 0 0 16 59 1 0 0 0 0 17 30 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 32 1 0 0 0 0 18 42 1 0 0 0 0 18 67 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 33 1 0 0 0 0 29 55 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 41 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 M END > DB04628 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MDWNFWDBQGOKNZ-XYUDZHFQSA-N/SDF?record_type=3d > CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H]3NC(C)=O)[C@@H](CO)[C@@H]2O1 > InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1 > MDWNFWDBQGOKNZ-XYUDZHFQSA-N > C25H42N4O14 > 622.6194 > 622.269752072 > 16 > 85 > 0.39304107493272333 > 61.51365307311323 > 0 > 9 > 0 > 0 > N-[(2R,3R,4S,5S,6R)-2-{[(3aR,4R,5R,6S,6aS)-2-(dimethylamino)-4-hydroxy-6-(hydroxymethyl)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazol-5-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > -2.34 > -5.849217625 > -1.20 > 1 > 1 > 4 > 0 > 12.272379852411767 > 11.806896219604834 > 6.811319444940496 > 261.56 > 138.7099 > 9 > 0 > 3.94e+01 g/l > biotin > 0 $$$$