42627769 -OEChem-10051720583D 52 54 0 1 0 0 0 0 0999 V2000 2.5594 2.0362 0.2944 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 -1.0219 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 2.4752 -0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 2.7778 1.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 0.3405 -0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 1.8130 -0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 0.4034 0.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 -2.9370 -1.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -1.9294 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2808 -0.4725 -0.5861 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4561 -2.2175 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -1.8769 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -2.3395 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -2.8681 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -1.2172 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -2.1749 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 -1.0452 2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -0.3210 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 -1.5176 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 1.9669 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -0.3481 3.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 1.7836 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 2.0986 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 1.7320 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 2.0470 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 1.8635 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 1.0161 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0983 0.4645 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1748 0.0106 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4850 -0.5422 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 -2.1779 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 -2.6151 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -0.1329 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -3.2879 -2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 0.1245 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -3.3637 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -0.8698 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9301 -2.5403 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9573 -1.3784 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -1.0831 4.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0296 0.2668 3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 0.3175 3.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 1.6800 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 2.2413 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 1.6156 -2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 2.1522 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 -0.9262 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 1.6422 -2.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 0.1683 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0811 -0.7131 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0397 0.1419 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3804 -1.4972 -0.0724 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 7 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 47 1 0 0 0 0 5 18 2 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 37 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 3 0 0 0 0 29 30 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > DB07233 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SFVPXERGVLDWIS-OAQYLSRUSA-N/SDF?record_type=3d > [H][C@](CC1=CNC2=C1C=C(C)C=C2)(NS(=O)(=O)C1=CC=C(OCC#CC)C=C1)C(O)=O > InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1 > SFVPXERGVLDWIS-OAQYLSRUSA-N > C22H22N2O5S > 426.485 > 426.124942514 > 5 > 52 > -1.0001943928886121 > 44.82654297899896 > 1 > 3 > 0 > 1 > (2R)-2-[4-(but-2-yn-1-yloxy)benzenesulfonamido]-3-(5-methyl-1H-indol-3-yl)propanoic acid > 2.77 > 4.025051825666666 > -5.27 > 1 > -1 > 3 > -1 > 10.419870252770922 > 3.269046744483548 > -4.9256521530246005 > 108.49000000000001 > 113.98199999999997 > 8 > 1 > 2.29e-03 g/l > biotin > 0 $$$$