68677842 -OEChem-05201910273D 43 46 0 0 0 0 0 0 0999 V2000 6.5050 -1.1438 -1.6035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -0.3608 1.7670 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 -1.2614 -0.8389 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 0.6277 2.4558 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -1.2889 2.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 4.3506 0.3256 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 3.0515 -1.2956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 0.3715 0.6932 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -3.6847 -1.1427 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1451 1.5922 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 -0.1632 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 2.4112 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 0.7546 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 1.8570 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 3.7632 -0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -1.3878 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1614 -1.3766 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 0.4484 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 4.5869 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -0.8301 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -1.6585 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 -2.7247 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 -0.7615 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 -1.6542 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7379 -3.0009 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -3.5394 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 3.8936 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7366 -2.8719 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0959 2.6648 1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9479 1.8359 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 2.7430 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 4.3630 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 3.5780 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 -2.1121 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 1.1489 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 5.5383 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 4.8050 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 0.2066 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8844 -2.6000 0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 -3.1611 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -4.5822 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6253 -3.1983 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 3.9158 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 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 24 1 0 0 0 0 3 28 1 0 0 0 0 6 27 1 0 0 0 0 6 43 1 0 0 0 0 7 27 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 25 1 0 0 0 0 9 28 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 27 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 26 2 0 0 0 0 22 40 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 28 42 1 0 0 0 0 M END > DB14801 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OQDQIFQRNZIEEJ-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CCCC1=CC2=C(C=CC(Cl)=C2)N1S(=O)(=O)C1=CC2=C(C=C1)N=CS2 > InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24) > OQDQIFQRNZIEEJ-UHFFFAOYSA-N > C19H15ClN2O4S2 > 434.91 > 434.016177 > 5 > 43 > 43.035146010226924 > 1 > 1 > 0 > 1 > 4-[1-(1,3-benzothiazole-6-sulfonyl)-5-chloro-1H-indol-2-yl]butanoic acid > 3.61 > 4.036631740666666 > -4.53 > 0 > 4 > -1 > 3.7239776849234607 > 1.6371766957424083 > 89.26 > 106.58139999999999 > 5 > 1 > 1.28e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$