5282136 -OEChem-01282018403D 59 61 0 1 0 0 0 0 0999 V2000 -0.2381 2.3656 0.2465 S 0 0 2 0 0 0 0 0 0 0 0 0 -2.5356 -1.1463 -1.2199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 3.1808 0.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 1.0964 0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0279 1.2717 1.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 -2.6870 -0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 -2.6200 0.5639 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 2.6026 0.0816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 -2.0069 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -3.1123 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4133 -0.7764 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -1.9178 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -1.1406 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3695 -3.8330 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -3.4083 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -2.4473 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -3.9757 1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 -2.0910 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -3.5509 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -0.8171 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 0.1777 -1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9754 3.6412 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 3.0717 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 1.9234 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 1.4036 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 3.3689 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 2.2183 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 3.2632 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 2.9928 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 2.9524 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 -1.6679 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -2.6876 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0287 -3.8512 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -3.5897 -1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -0.3112 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.0324 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -1.2512 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3484 -2.2650 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -0.2345 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -1.7511 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7267 -4.4587 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -4.4785 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0782 -1.9896 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 -4.7279 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 -3.9621 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5148 -1.7135 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 -0.4706 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 4.6110 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 3.6678 1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -0.1185 -2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 4.0892 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 3.1167 2.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1323 1.1648 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6839 2.6712 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 2.0640 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 3.4089 -0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 3.3681 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 2.8445 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 2.7803 0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 5 27 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 8 56 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 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > DB12770 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KMZQAVXSMUKBPD-DJWKRKHSSA-N/SDF?record_type=3d > O=C(CS(=O)CC1=CC=CO1)NC\C=C/COC1=NC=CC(CN2CCCCC2)=C1 > InChI=1S/C22H29N3O4S/c26-21(18-30(27)17-20-7-6-14-28-20)23-9-2-5-13-29-22-15-19(8-10-24-22)16-25-11-3-1-4-12-25/h2,5-8,10,14-15H,1,3-4,9,11-13,16-18H2,(H,23,26)/b5-2- > KMZQAVXSMUKBPD-DJWKRKHSSA-N > C22H29N3O4S > 431.55 > 431.1878776 > 5 > 59 > 0.8809770063444051 > 46.248397446805555 > 1 > 1 > 0 > 1 > 2-[(furan-2-yl)methanesulfinyl]-N-[(2Z)-4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-yl]acetamide > 2.59 > 0.8563082203499492 > -3.25 > 1 > 1 > 3 > 1 > 17.786367590346728 > 8.868933915784512 > 7.936983208516114 > 84.67 > 120.24369999999999 > 11 > 1 > 2.43e-01 g/l > lometrexol > 0 $$$$