49957 -OEChem-02082014503D 36 35 0 0 0 0 0 0 0999 V2000 5.0584 -0.2352 0.0346 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 1.0114 -0.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0957 -1.0758 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -0.7869 1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 0.5771 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 -0.2301 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 -0.3440 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 0.6386 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0654 0.4620 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 -0.1753 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3238 -0.4101 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 0.6987 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6203 0.3896 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8390 -0.5199 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5765 1.2383 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5615 1.2162 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 -0.8425 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2386 -0.9250 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -0.9674 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -1.0204 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 1.3016 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 1.2833 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0992 1.1600 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 1.0707 0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3129 -0.8063 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -0.8586 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2683 -1.1409 0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3425 -0.9830 -0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 1.3560 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5747 1.3187 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6879 1.1230 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6179 0.9476 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8860 -1.0688 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8154 -1.2464 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7555 0.0705 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 1.4178 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 2 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 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 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 M END > DB06893 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KVGOXGQSTGQXDD-UHFFFAOYSA-N/SDF?record_type=3d > CCCCCCCCCCS(O)(=O)=O > InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13) > KVGOXGQSTGQXDD-UHFFFAOYSA-N > C10H22O3S > 222.345 > 222.12896526 > 3 > 36 > -0.9999999740308821 > 26.002374676486284 > 1 > 1 > 0 > 1 > decane-1-sulfonic acid > 1.60 > 3.183126653333333 > -3.49 > 0 > -1 > 0 > -1 > -0.5855427919457972 > 54.37 > 58.134899999999995 > 9 > 1 > 7.27e-02 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$