123819008 -OEChem-10081911543D 58 60 0 0 0 0 0 0 0999 V2000 2.1303 -3.2789 0.6429 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0047 -1.3237 -0.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 2.3308 -1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 2.4956 0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -3.7132 0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 -1.9459 1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2162 1.1615 0.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 -3.6091 -0.6247 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7059 -0.0155 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8448 0.9152 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 0.1496 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -1.1428 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9379 1.7177 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8305 -2.0126 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1499 2.6486 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 -1.6730 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 1.4034 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -3.0540 -0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 -3.3890 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -3.8946 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2891 1.6931 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 3.3973 2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6696 2.0194 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 1.6361 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 2.2325 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 2.2892 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 1.9058 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -4.4451 1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 2.1806 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 1.8421 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0593 1.4786 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7786 0.3550 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 1.6074 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 2.3057 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 1.0188 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0847 3.3704 0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0679 2.0685 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 -1.0355 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -4.0344 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -4.9645 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3420 2.7019 3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 4.0580 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3511 4.0110 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 -4.5727 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 2.0700 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 1.3862 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 2.5658 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 1.8598 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -4.3885 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -4.1795 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 -5.4492 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 1.3100 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 3.0462 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7498 1.0175 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 2.6851 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7944 0.6074 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2970 2.3165 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9197 0.9340 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 17 2 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 7 31 1 0 0 0 0 7 58 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > DBMET02843 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KOCBODZSBFXCPL-UHFFFAOYSA-N/SDF?record_type=3d > CCCCC1=C(C(=O)C2=CC=C(OCCCO)C=C2)C2=C(O1)C=CC(NS(C)(=O)=O)=C2 > InChI=1S/C23H27NO6S/c1-3-4-6-21-22(19-15-17(24-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-25/h7-12,15,24-25H,3-6,13-14H2,1-2H3 > KOCBODZSBFXCPL-UHFFFAOYSA-N > C23H27NO6S > 445.53 > 445.155908767 > 5 > 58 > 48.93567160357063 > 1 > 2 > 0 > 1 > N-{2-butyl-3-[4-(3-hydroxypropoxy)benzoyl]-1-benzofuran-5-yl}methanesulfonamide > 4.08 > 2.788268945666667 > -4.59 > 1 > 3 > 0 > 15.89874290972044 > 9.218311765577987 > -2.405689890937265 > 105.84 > 118.65440000000001 > 10 > 1 > 1.13e-02 g/l > 3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one > 0 $$$$