9547923 -OEChem-10051721053D 48 52 0 0 0 0 0 0 0999 V2000 -6.6214 -3.7662 1.7043 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6311 2.5510 -1.1914 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -1.3503 0.8139 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4765 2.4150 -2.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 3.6117 -0.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 1.2941 2.9588 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0641 0.3806 -0.6231 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0749 2.5433 -0.4742 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 1.8886 0.9186 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -0.0735 -1.4222 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3256 -0.6517 -0.5884 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0602 2.5076 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 1.5699 -1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3486 2.8055 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 1.8837 -0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 1.0550 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2163 1.1790 1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 0.8040 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 -0.5603 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0686 -1.0876 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 0.2794 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 0.5554 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4548 -1.3999 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2466 -2.4178 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 -0.5986 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1809 -1.7233 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6420 -2.7327 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 -3.2316 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -2.9268 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7605 -1.8396 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9371 -2.9638 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.5179 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 3.2597 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 1.6497 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 0.5498 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 3.8229 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3736 2.7382 2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 1.1683 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 2.8827 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 1.5104 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 -0.1628 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 1.5296 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 -1.0094 2.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 -2.8071 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 -4.2686 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 -3.8247 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7497 -1.8267 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 -3.8999 -1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 3 26 1 0 0 0 0 6 17 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 41 1 0 0 0 0 11 25 1 0 0 0 0 11 30 2 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 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 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 28 45 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 M CHG 2 7 -1 11 1 M END > DB07605 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DHDQMXPAANQKDC-UHFFFAOYSA-N/SDF?record_type=3d > [O-][N+]1=CC=CC2=C1C=C(S2)C(=O)N1CCN(CC1)S(=O)(=O)C1=CC2=CC(Cl)=CC=C2N1 > InChI=1S/C20H17ClN4O4S2/c21-14-3-4-15-13(10-14)11-19(22-15)31(28,29)24-8-6-23(7-9-24)20(26)18-12-16-17(30-18)2-1-5-25(16)27/h1-5,10-12,22H,6-9H2 > DHDQMXPAANQKDC-UHFFFAOYSA-N > C20H17ClN4O4S2 > 476.956 > 476.037974139 > 4 > 48 > -0.0023212264654476344 > 47.5594826083816 > 1 > 1 > 0 > 1 > 2-{4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl}thieno[3,2-b]pyridin-4-ium-4-olate > 1.64 > 1.8245376993333335 > -4.73 > 0 > 0 > 5 > 0 > 9.630732317948748 > 2.444534686852723 > 100.42 > 118.3028 > 2 > 1 > 8.97e-03 g/l > biotin > 0 $$$$