24963032 -OEChem-10051721173D 50 51 0 1 0 0 0 0 0999 V2000 -1.8272 -2.6424 1.6379 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 0.2980 -0.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 2.1729 -2.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7097 1.7800 2.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 2.9846 0.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 -0.7568 -0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -2.1248 -0.6241 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 0.0302 -1.3313 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3613 -0.1449 0.6508 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4765 1.3195 -0.9171 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7346 1.1006 1.3013 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2030 2.0721 0.2238 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7018 0.2611 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5522 -1.7991 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4496 -3.1765 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6884 -2.7044 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -1.5953 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7216 -1.1465 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 0.0180 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 0.4618 0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4731 1.5618 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 2.0303 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 -0.4564 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 -0.7917 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 1.0726 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 0.8131 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0153 2.6896 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 1.1832 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 -0.5833 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 1.6791 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 1.1529 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 2.4691 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.5558 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -4.0365 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -3.5224 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -2.3454 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3592 -3.5601 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 -1.9390 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.7225 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -2.0058 0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 -0.8611 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 0.8696 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7779 -0.2794 -1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 -0.3980 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 0.8218 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 1.1932 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 2.4161 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 2.4364 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3790 1.2055 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2129 2.8158 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 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 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > DB08260 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LFSNQOFOMJLHIW-MEBFFEOJSA-N/SDF?record_type=3d > [H][C@@]12CO[C@@]([H])(N1C(=S)NCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O > InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1 > LFSNQOFOMJLHIW-MEBFFEOJSA-N > C15H28N2O4S > 332.459 > 332.176978084 > 4 > 50 > -3.979680995625628e-06 > 36.35006209800459 > 1 > 4 > 0 > 1 > (1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide > 1.31 > 1.4038525136666657 > -2.62 > 0 > 0 > 2 > 0 > 13.363622338926733 > 12.49290521534675 > -3.4857756963834254 > 85.19000000000001 > 87.502 > 7 > 1 > 8.05e-01 g/l > tetrahydrofolic acid > 0 $$$$