77993 -OEChem-12261816543D 53 56 0 1 0 0 0 0 0999 V2000 -3.7970 0.5256 1.1669 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 1.7466 1.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 -0.2246 2.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 -2.7262 0.8599 N 0 0 2 0 0 0 0 0 0 0 0 0 3.6408 2.7046 -1.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 -1.5322 0.1386 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5719 -1.5677 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9442 -3.0331 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3115 -3.7656 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9414 -0.2381 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5447 0.9719 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -3.1343 1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 1.5614 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 1.6804 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 2.6567 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 1.2829 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 2.1085 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 3.4905 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 1.8196 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 3.1947 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 0.8804 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6534 -0.5571 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 -1.9236 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 -0.0183 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1387 -2.7778 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1750 -0.8726 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9949 -2.2524 -1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 -1.6402 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -0.9838 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -1.1880 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -3.4190 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -3.1445 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -4.1546 -0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9316 -4.6044 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9934 -0.1404 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -0.2562 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -4.0566 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -3.3101 1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -2.3785 2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 1.5635 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.4345 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 3.3967 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 1.3966 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 2.7630 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 4.3361 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 3.8298 -0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7779 -0.0742 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 1.3263 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -2.3506 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 1.0529 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 -3.8521 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8400 -0.4636 -2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5205 -2.9177 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > DB00216 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PWVXXGRKLHYWKM-LJQANCHMSA-N/SDF?record_type=3d > CN1CCC[C@@H]1CC1=CNC2=C1C=C(CCS(=O)(=O)C1=CC=CC=C1)C=C2 > InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1 > PWVXXGRKLHYWKM-LJQANCHMSA-N > C22H26N2O2S > 382.519 > 382.171498776 > 3 > 53 > 42.989743083696865 > 1 > 1 > 0 > 1 > 5-[2-(benzenesulfonyl)ethyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole > 3.84 > 3.7732624000000015 > -5.51 > 1 > 4 > 1 > 17.265395096122138 > 16.56056550774181 > 8.373167078122131 > 53.17 > 110.94160000000001 > 6 > 1 > 1.18e-03 g/l > eletriptan > 0 $$$$