650361 -OEChem-10051721073D 52 55 0 0 0 0 0 0 0999 V2000 -1.6710 2.4020 0.2546 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 -2.1913 0.6509 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 3.0449 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 3.1810 1.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 -3.1568 -0.4173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -2.6164 2.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 -0.5480 -2.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3090 -1.2558 0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0318 1.3540 -0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 1.2821 0.3362 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -1.0717 0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 0.2923 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 0.6256 1.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 -0.4151 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 -0.0818 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 1.2986 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -1.1302 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 0.7999 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 0.9256 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 -0.0754 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 -0.9817 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5415 -0.4632 1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2219 -0.4271 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 0.0615 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 -0.1433 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6083 0.3753 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9617 -1.6790 -1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9728 -1.4138 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9913 0.5352 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3696 1.4722 -2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 0.7986 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -0.4559 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -0.1031 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 1.3718 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -1.1620 -1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8203 0.3242 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9684 0.6570 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -0.5871 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1275 1.0745 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 1.2985 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -1.4995 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 -0.5712 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1227 -0.2172 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5515 -0.0643 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1368 0.9022 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -2.5587 -1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 -1.8509 -2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5608 -0.5097 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6639 -2.2574 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5512 1.9148 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7017 0.5152 -2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2177 2.1615 -2.1635 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 10 1 0 0 0 0 1 16 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 24 2 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 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 > DB07697 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HMGDKYUJSFVHIY-UHFFFAOYSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1 > InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3 > HMGDKYUJSFVHIY-UHFFFAOYSA-N > C19H22N2O7S2 > 454.517 > 454.086842448 > 7 > 52 > 5.154799171856532e-12 > 45.45872829955195 > 1 > 0 > 0 > 1 > 1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-(4-methoxybenzenesulfonyl)piperazine > 1.33 > 1.0656688069999989 > -3.45 > 0 > 0 > 4 > 0 > -4.430912971319307 > 102.45000000000002 > 109.5012 > 3 > 1 > 1.60e-01 g/l > tetrahydrofolic acid > 0 $$$$