369976 -OEChem-10051721243D 55 57 0 1 0 0 0 0 0999 V2000 -6.6278 1.9757 0.8997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -1.2185 1.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 1.0670 0.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 2.2664 -1.4844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 1.8940 0.3649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -0.1921 0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 -0.0234 -0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 1.7457 -0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 0.4974 -0.5690 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2903 1.3649 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5392 -0.9613 -0.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2621 -1.7122 0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1072 1.0386 -0.7514 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3553 2.3183 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 1.6453 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4011 1.2967 0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2183 2.2139 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 -1.6948 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -3.1910 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 -3.8177 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 2.0258 -2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 1.0303 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -4.1790 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2934 -3.9862 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -4.8003 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 1.1812 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4342 2.2155 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 0.5574 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 -1.2827 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4907 0.3553 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 3.2214 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 2.4118 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 0.7473 2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 2.3733 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 0.3824 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 3.2143 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 2.3525 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0693 -2.4072 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -2.2567 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6407 -1.0408 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 -3.6409 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 -3.5009 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 -3.9766 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2766 1.5731 -3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 1.4103 -3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 2.9925 -3.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 -3.3060 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2749 -3.5560 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 -4.9509 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5665 -5.7807 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 -4.9414 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 -4.1616 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 2.7584 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9183 2.0719 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 3.2387 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 22 2 0 0 0 0 7 26 2 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 24 1 0 0 0 0 23 25 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 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > DB08633 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MSHZHSPISPJWHW-PVDLLORBSA-N/SDF?record_type=3d > [H][C@]1(CC=C(C)C)O[C@]1(C)[C@@]1([H])[C@]([H])(OC)[C@@]([H])(CC[C@]11CO1)OC(=O)NC(=O)CCl > InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18+,19+/m1/s1 > MSHZHSPISPJWHW-PVDLLORBSA-N > C19H28ClNO6 > 401.882 > 401.16051534 > 5 > 55 > -0.0019389676540944522 > 41.459216274075416 > 1 > 1 > 0 > 1 > (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl N-(2-chloroacetyl)carbamate > 2.52 > 2.2436498499999997 > -4.23 > 1 > 0 > 3 > 0 > 9.711586527459572 > -3.7149144595362564 > 89.69 > 98.4515 > 7 > 1 > 2.34e-02 g/l > biotin > 0 $$$$