5282338 -OEChem-10051722473D 61 62 0 0 0 0 0 0 0999 V2000 -0.6216 3.7318 0.3902 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7392 2.9444 -0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6291 -0.5340 -1.8353 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5381 -1.3705 0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -0.7776 2.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -0.7968 -0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4031 -0.7592 -0.1855 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 0.7646 -0.8319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 1.4878 -0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 1.4449 0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2809 -1.8920 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1040 -1.1616 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 -0.2192 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3811 0.2553 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4457 -2.9997 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6715 -2.3980 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3273 0.0611 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3081 -2.2341 1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 2.1054 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4478 2.4619 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0683 3.7296 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 2.0477 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 -0.3015 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1701 0.0876 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 -0.2347 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 -0.7134 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 -0.5956 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 -1.0154 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3547 -1.0744 1.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7473 -1.7058 -2.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4448 -0.3385 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -1.5825 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1117 -1.5318 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 0.6796 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3928 -0.8562 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -0.5510 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 1.0284 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -2.7430 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 -3.8335 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9942 -3.5151 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1584 -2.9773 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5960 -3.0710 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3346 -1.5771 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7323 0.9043 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0628 -0.1749 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 0.3904 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 -2.1477 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 -2.1470 1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6570 -3.2491 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 0.1145 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 4.6335 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6479 2.0617 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 0.0930 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 -1.4034 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6673 -1.0887 3.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7828 -1.9599 -3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4645 -1.5014 -3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1172 -2.5465 -2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4787 0.4473 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4421 -0.7764 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1554 0.0864 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 19 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 26 1 0 0 0 0 5 55 1 0 0 0 0 6 24 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 50 1 0 0 0 0 9 20 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 52 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 14 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 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 25 27 1 0 0 0 0 25 53 1 0 0 0 0 26 29 2 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 54 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > DB12482 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TWHZNAUBXFZMCA-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC)C=C(C(=O)NC2=NC(=CS2)C(=O)NCCN(C(C)C)C(C)C)C(O)=C1 > InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) > TWHZNAUBXFZMCA-UHFFFAOYSA-N > C21H30N4O5S > 450.55 > 450.193691256 > 7 > 61 > 48.33130381211504 > 1 > 3 > 0 > 1 > N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-hydroxy-4,5-dimethoxybenzamido)-1,3-thiazole-4-carboxamide > 3.12 > 1.6182430324859494 > -4.37 > 0 > 2 > 1 > 11.964438256917223 > 8.244008929428393 > 9.622909209027906 > 113.02000000000002 > 121.13749999999999 > 10 > 1 > 1.91e-02 g/l > acotiamide > 0 $$$$