157385 -OEChem-01152014173D 57 58 0 1 0 0 0 0 0999 V2000 0.8156 -3.1730 0.8241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -1.2054 1.3645 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0198 -0.7560 -0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 1.7565 -1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 3.1861 0.6194 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 1.6205 0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4116 0.8181 -1.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 -0.3905 -0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 2.0685 -0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8671 -0.2978 0.0083 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6405 -0.8695 -0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8351 1.2330 0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0235 0.0771 0.7560 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1372 1.7624 0.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6609 0.7447 0.1639 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7514 -0.3151 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 1.2041 -0.0751 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4523 1.4932 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 -0.3269 -0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6661 -2.4091 -0.7907 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3008 2.4856 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 0.4145 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1450 -0.9276 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 -2.9760 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 -2.3261 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 -2.8914 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 -0.6753 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 -0.5159 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9896 1.6000 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7937 0.0845 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 1.4982 1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 0.7938 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -1.2707 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 -0.4614 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 1.6314 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2975 1.8180 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7998 1.4985 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0444 -0.6340 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 -2.7255 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 -0.6769 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 2.6014 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 3.4725 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 2.0412 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0338 -0.6269 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4317 -0.9377 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 1.3079 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -2.5277 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 -4.0587 -1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -2.7956 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 3.4415 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9953 -2.7605 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3452 -2.3373 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6144 -2.9867 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2879 1.2322 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 -3.5875 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -3.1246 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -3.0442 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 50 1 0 0 0 0 6 17 1 0 0 0 0 6 54 1 0 0 0 0 7 22 2 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 40 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > DB11537 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HBJOXQRURQPDEX-MHXMMLMNSA-N/SDF?record_type=3d > [H][C@@](NC(=O)[C@@H]1C[C@H](CC)CCN1)([C@H](C)Cl)[C@@]1([H])O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1 > HBJOXQRURQPDEX-MHXMMLMNSA-N > C17H31ClN2O5S > 410.95 > 410.164221 > 6 > 57 > 0.9869698311253499 > 42.35375149831109 > 1 > 5 > 0 > 1 > (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl]-4-ethylpiperidine-2-carboxamide > 1.55 > 0.5767359729999999 > -2.07 > 0 > 1 > 2 > 1 > 13.061016418935885 > 12.40579923988686 > 8.879543650543969 > 111.05000000000001 > 100.4996 > 6 > 1 > 3.53e+00 g/l > [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid > 0 $$$$