11178958 -OEChem-10051722433D 62 63 0 1 0 0 0 0 0999 V2000 1.4017 3.8182 1.2955 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 2.2006 2.0015 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 -1.9239 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 -2.0955 0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 2.3384 -2.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -4.2029 0.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 1.7163 -3.0863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 -2.3936 -2.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6651 0.7217 -0.4475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0635 1.3841 -0.8591 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 -0.8333 -0.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 0.0908 -0.5433 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0032 0.9234 0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9177 -1.3594 -0.0215 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0027 -2.2392 -0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6501 0.9421 1.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0719 2.3414 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 2.4260 -0.7834 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2818 1.8134 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9886 -2.9827 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 3.0430 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0527 -2.6291 1.1636 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9485 0.1657 -1.8624 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0876 -2.9974 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 1.1215 -2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -2.0541 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -1.6766 2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 0.9571 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -0.6146 2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 0.2492 3.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 1.7495 3.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 0.0825 -1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 0.4866 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 -1.3869 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 0.3778 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 -1.6667 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -2.9859 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 1.2913 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 1.6216 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 -0.0374 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2185 2.9643 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 2.8470 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 2.3490 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 3.2093 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7075 -1.5975 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 3.8325 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4814 2.3171 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 0.8282 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 -3.5411 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -0.3585 -2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -3.9855 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 -3.0957 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -0.6175 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 -1.9206 2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 1.5007 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 0.2911 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 1.6928 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -0.3624 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 0.0525 4.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -0.0325 3.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 2.0331 3.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.3110 4.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 25 2 0 0 0 0 8 26 2 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 10 48 1 0 0 0 0 11 23 1 0 0 0 0 11 26 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > DB12279 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XFLBOEMFLGLWFF-HDXRNPEWSA-N/SDF?record_type=3d > CC(C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O > InChI=1S/C20H31N3O6S2/c1-11(2)18-15(24)9-17(26)29-13-6-4-5-7-30-31-10-14(20(28)23-18)22-19(27)12(3)21-16(25)8-13/h4,6,11-15,18,24H,5,7-10H2,1-3H3,(H,21,25)(H,22,27)(H,23,28)/b6-4+/t12-,13-,14-,15+,18-/m1/s1 > XFLBOEMFLGLWFF-HDXRNPEWSA-N > C20H31N3O6S2 > 473.6 > 473.165428078 > 5 > 62 > 47.38654909755765 > 1 > 4 > 0 > 1 > (1S,5S,6R,9S,15E,20R)-5-hydroxy-20-methyl-6-(propan-2-yl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone > 0.27 > -0.16099125566666742 > -2.87 > 0 > 2 > 0 > 12.043768346680437 > 10.836686642004558 > -2.2122530052278373 > 133.82999999999998 > 120.28689999999997 > 1 > 1 > 6.37e-01 g/l > spiruchostatin > 0 $$$$