24812720 -OEChem-10051720553D 56 58 0 1 0 0 0 0 0999 V2000 2.4166 -2.7271 -0.0793 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 -3.3643 -1.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -3.3477 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6606 1.1485 -0.7507 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.9485 2.5724 0.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -2.3380 -0.1418 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.7062 -0.8262 -0.1008 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.7562 1.5975 -0.0056 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0875 -2.0002 1.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7965 -0.7484 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 -1.5497 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 -1.4609 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -3.2240 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1176 -1.1060 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9616 -0.2233 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 2.8225 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 1.4536 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4388 -0.4748 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 -0.4572 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 0.8049 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 0.8225 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 0.8621 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 -0.7053 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 3.4290 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 3.8465 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 2.8473 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4557 1.4653 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 -0.1021 -0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4764 0.9833 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -1.7863 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 0.1422 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -0.6428 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 -2.0370 -2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -0.5369 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 -0.8813 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -2.4659 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 -4.0891 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1927 -3.0317 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 -3.5073 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2638 -0.9605 -2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 -0.9285 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 1.2491 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 1.3045 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 1.2786 1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8369 -1.5575 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 3.5236 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8631 2.8169 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5672 4.4334 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 3.5916 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 3.8769 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 4.8584 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 2.1480 0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 2.5660 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 3.8466 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 2.3117 1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0119 -0.5061 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 22 44 1 0 0 0 0 23 28 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > DB07049 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SOFGQQQVQZQJFS-MRXNPFEDSA-N/SDF?record_type=3d > [H][C@@]1(C)CN(CCN1S(=O)(=O)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)[N+]([O-])=O > InChI=1S/C21H27N3O4S/c1-16-15-22(18-7-9-19(10-8-18)24(25)26)13-14-23(16)29(27,28)20-11-5-17(6-12-20)21(2,3)4/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1 > SOFGQQQVQZQJFS-MRXNPFEDSA-N > C21H27N3O4S > 417.522 > 417.172227057 > 5 > 56 > 4.0903558209175155e-08 > 45.22954384319786 > 1 > 0 > 0 > 1 > (2R)-1-(4-tert-butylbenzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine > 4.05 > 4.666483989666669 > -4.73 > 0 > 0 > 3 > 0 > -0.3882388932163695 > 83.75999999999999 > 113.96309999999998 > 4 > 1 > 7.84e-03 g/l > biotin > 0 $$$$