40466968 -OEChem-10051719233D 66 67 0 1 0 0 0 0 0999 V2000 3.3320 -1.3229 0.7925 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 2.7365 -0.6482 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 -1.0582 -0.3055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8406 -1.8478 2.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7478 1.3207 0.9200 O 0 5 0 0 0 0 0 0 0 0 0 0 6.5843 0.3816 -1.1553 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3697 -1.6070 0.5358 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2657 0.0601 1.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7042 -0.7148 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6038 -1.4422 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5508 0.0042 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5836 -2.3775 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5310 -0.9446 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7765 0.2683 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 0.5954 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 1.5532 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 1.8554 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5974 0.9848 0.0081 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1878 2.6501 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0205 2.3729 0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -2.4371 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 2.4711 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -3.7883 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 2.9531 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 2.2575 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -4.7505 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 2.8636 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 2.1680 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 0.8846 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 -6.0902 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0970 -1.4801 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9906 -2.0210 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1605 -0.7080 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1079 0.8290 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9109 0.4478 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3012 -2.8027 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0752 -3.1885 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0216 -1.7349 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2136 -0.4098 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 1.1861 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4246 -0.1749 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9432 -0.8992 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0390 -2.2399 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 1.0501 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0182 -0.3288 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 2.4912 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3125 1.1286 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8707 0.9021 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 2.3343 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 0.6219 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 3.1247 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2343 2.6536 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3304 -2.5435 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 -1.9762 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 0.1376 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 -4.2230 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 -3.6586 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 3.2582 -2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 2.0393 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8204 -4.9099 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 -4.3147 -1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 3.0993 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 1.8672 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7752 -5.9685 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 -6.7634 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9797 -6.5684 -0.2240 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 8 1 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 5 29 1 0 0 0 0 6 29 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 18 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 18 50 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 25 28 2 0 0 0 0 25 59 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > DB00775 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/COKMIXFXJJXBQG-NRFANRHFSA-N/SDF?record_type=3d > CCCCS(=O)(=O)N[C@@H](CC1=CC=C(OCCCCC2CCNCC2)C=C1)C(O)=O > InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 > COKMIXFXJJXBQG-NRFANRHFSA-N > C22H36N2O5S > 440.597 > 440.234492962 > 6 > 66 > -0.0005029252156421027 > 49.26943308457073 > 1 > 3 > 0 > 1 > (2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid > 1.78 > 0.5982969923702584 > -5.14 > 0 > 0 > 2 > 0 > 10.894182081926783 > 3.1721346854705534 > 10.207444726493483 > 104.73000000000002 > 117.4761 > 13 > 1 > 3.17e-03 g/l > tetrahydrofolic acid > 0 $$$$