162955 -OEChem-10051722023D 56 59 0 1 0 0 0 0 0999 V2000 7.1206 0.7265 -0.5334 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 -0.2942 -1.9308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 2.1310 1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 1.6448 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4307 -0.0017 -1.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 0.1468 0.1542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9810 -1.0874 -0.0741 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4224 -0.9467 0.5343 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1303 0.2885 -0.1117 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1888 -0.3635 -0.5104 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1985 1.3488 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 0.4608 0.3685 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2522 1.5772 -0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8619 -2.2537 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 -1.8444 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 -2.2224 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1424 0.4453 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 -0.8798 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -2.0884 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3035 1.5360 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7596 0.8925 1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 0.4424 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 1.5269 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -1.0196 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3505 0.1573 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 -0.3231 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 -1.2142 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 -0.8074 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 0.0483 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 1.1919 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 2.2575 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 2.3380 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 -3.1965 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 -2.3949 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -2.0115 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6114 -2.4904 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7694 -3.0764 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 -2.4541 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 1.4388 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 0.4245 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 -0.2773 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -2.0062 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 -3.0111 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 1.3683 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 2.5392 -0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 0.3173 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 1.9529 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 0.7531 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -0.7748 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 2.2422 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 1.8116 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 2.9547 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 -1.9871 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6998 -1.1321 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 -0.7370 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9843 1.5831 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 56 1 0 0 0 0 2 10 1 0 0 0 0 2 49 1 0 0 0 0 3 13 1 0 0 0 0 3 52 1 0 0 0 0 4 22 2 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > DB09091 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YWDBSCORAARPPF-VWUMJDOOSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)CS)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 > YWDBSCORAARPPF-VWUMJDOOSA-N > C21H30O4S > 378.53 > 378.18648062 > 4 > 56 > 41.95708799637652 > 1 > 3 > 0 > 1 > (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-14-(2-sulfanylacetyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one > 2.42 > 2.3189799020000006 > -3.95 > 0 > 4 > 0 > 12.71952808862137 > 9.570465688527815 > -2.8468636542126173 > 74.60000000000001 > 103.52699999999999 > 2 > 1 > 4.28e-02 g/l > tixocortol > 0 $$$$