11682175 -OEChem-10051722443D 49 51 0 0 0 0 0 0 0999 V2000 -5.1224 -0.9618 -0.1148 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0955 0.2978 0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4808 -1.6909 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 -1.3655 1.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -1.7590 0.5242 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 -2.2103 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -0.9225 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.1428 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -2.6812 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -0.3874 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -0.9335 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 1.5615 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 -3.7171 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2072 -1.0857 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -0.7901 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 2.3707 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2798 2.1241 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 -0.9511 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 -3.0908 -1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5984 -1.0943 -1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 -0.7989 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 3.7231 1.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 3.4765 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 4.2761 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 0.7455 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 5.7219 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -2.6676 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -2.9139 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -3.1796 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 -2.1148 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 -4.3942 -0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2384 -4.3362 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -1.1965 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -0.6686 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2408 1.9551 2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 1.5142 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2335 -2.4652 -1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 -3.8737 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -2.4742 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 -1.2065 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3616 -0.6791 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 4.3352 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 3.8951 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 1.1057 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6447 0.8082 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2228 1.3238 0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 6.1300 -1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 5.8571 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 6.3108 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 18 1 0 0 0 0 1 25 1 0 0 0 0 2 10 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 21 2 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > DB12354 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AXMZZGKKZDJGAZ-UHFFFAOYSA-N/SDF?record_type=3d > CCCN1CC(=C(C1=O)C1=CC=C(C)C=C1)C1=CC=C(C=C1)S(C)(=O)=O > InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3 > AXMZZGKKZDJGAZ-UHFFFAOYSA-N > C21H23NO3S > 369.48 > 369.139864779 > 3 > 49 > 41.28853528620792 > 1 > 0 > 0 > 1 > 4-(4-methanesulfonylphenyl)-3-(4-methylphenyl)-1-propyl-2,5-dihydro-1H-pyrrol-2-one > 3.42 > 3.2148443713333332 > -4.84 > 0 > 3 > 0 > 19.705935713222797 > 13.513799420955419 > -0.3580633477901113 > 54.45 > 105.2404 > 5 > 1 > 5.35e-03 g/l > 4-(4-methanesulfonylphenyl)-3-(4-methylphenyl)-1-propyl-5H-pyrrol-2-one > 0 $$$$