208910 -OEChem-10051722053D 43 45 0 0 0 0 0 0 0999 V2000 4.5833 0.2210 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 -1.3272 0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4609 1.8938 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 0.0023 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0453 0.4004 -1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 1.0221 1.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 -3.5919 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -3.9196 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -4.3737 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 -2.1576 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0611 2.2254 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 0.9306 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2707 -0.0212 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 0.7588 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 0.5787 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 3.3283 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 2.7131 -1.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 0.3683 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 0.9826 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8496 0.4286 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1109 0.2037 -1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 0.8180 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -1.4849 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 -4.0906 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 -4.6695 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 -3.1356 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -3.8977 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 -5.4284 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 -2.0985 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2839 -1.8350 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 3.6598 0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 4.1977 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 2.9933 1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 1.9352 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 3.5692 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 3.0145 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 0.1880 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 1.2832 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -0.1073 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.9916 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -2.1168 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9012 -1.6834 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 -1.6583 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > DB09217 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FULAPETWGIGNMT-UHFFFAOYSA-N/SDF?record_type=3d > CC1(C)OC(=O)C(OCC2CC2)=C1C1=CC=C(C=C1)S(C)(=O)=O > InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 > FULAPETWGIGNMT-UHFFFAOYSA-N > C17H20O5S > 336.4 > 336.103144918 > 4 > 43 > 35.10987538543598 > 1 > 0 > 0 > 1 > 3-(cyclopropylmethoxy)-4-(4-methanesulfonylphenyl)-5,5-dimethyl-2,5-dihydrofuran-2-one > 2.98 > 1.964721382999998 > -4.51 > 0 > 3 > 0 > 19.68883013741902 > -5.026247535595381 > 69.67 > 87.34560000000002 > 5 > 1 > 1.05e-02 g/l > equioxx > 0 $$$$