10095002 -OEChem-10081911223D 59 61 0 0 0 0 0 0 0999 V2000 2.3878 -3.7457 0.1540 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 -1.3760 -0.8392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 2.5231 0.5582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6478 2.9068 0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -4.3474 0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 -4.4702 -0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -3.1502 1.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1653 1.2676 -0.3651 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 -0.0353 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 0.7798 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2876 0.2690 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 -0.9659 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 0.9917 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 -1.9454 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 1.8017 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 -1.3636 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 1.5915 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 -2.7287 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 -3.3091 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9501 -3.6821 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 1.9389 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9408 1.9616 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 2.3928 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 1.8097 -0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 2.5881 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5748 2.7173 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 2.1343 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4878 2.1960 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 -2.2124 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 2.1134 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 1.3488 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1011 0.2952 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2746 1.7545 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0365 0.0136 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 1.4978 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5590 2.7920 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3452 1.3050 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -0.6414 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 -4.0428 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -4.7400 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5269 2.4817 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7883 2.5451 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3172 0.9876 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -2.5427 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 2.4950 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 1.4671 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 3.0696 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 2.0462 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 2.7295 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 1.1707 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2653 3.1288 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 1.6315 0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -2.4461 -1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -1.7029 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 -1.5969 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 0.3342 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9071 1.8470 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7991 0.8003 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5382 2.2062 -0.2277 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 7 1 0 0 0 0 1 29 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 28 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 31 1 0 0 0 0 8 58 1 0 0 0 0 8 59 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 30 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > DBMET02839 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TVLGVJVGVCTVFI-UHFFFAOYSA-N/SDF?record_type=3d > CCCCC1=C(C(=O)C2=CC=C(OCCCN)C=C2)C2=C(O1)C=CC(NS(C)(=O)=O)=C2 > InChI=1S/C23H28N2O5S/c1-3-4-6-21-22(19-15-17(25-31(2,27)28)9-12-20(19)30-21)23(26)16-7-10-18(11-8-16)29-14-5-13-24/h7-12,15,25H,3-6,13-14,24H2,1-2H3 > TVLGVJVGVCTVFI-UHFFFAOYSA-N > C23H28N2O5S > 444.55 > 444.171893184 > 5 > 59 > 49.21315576599318 > 1 > 2 > 0 > 1 > N-{3-[4-(3-aminopropoxy)benzoyl]-2-butyl-1-benzofuran-5-yl}methanesulfonamide > 3.57 > 1.9441802715996044 > -4.73 > 1 > 3 > 1 > 9.138701266925423 > 9.994322734090547 > 111.63 > 120.31190000000001 > 10 > 1 > 8.20e-03 g/l > 3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one > 0 $$$$