25167017 -OEChem-10051722363D 71 72 0 1 0 0 0 0 0999 V2000 -0.8891 0.2248 -2.0013 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 -1.7294 0.5170 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 1.9845 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 -3.1656 0.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -1.0762 1.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9195 -1.6541 0.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 0.7889 0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -0.9388 -0.3275 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 -0.0637 0.4437 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 -1.2340 -1.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3870 -1.5501 -0.7905 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 1.1316 -0.6758 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4376 0.4988 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 0.7829 2.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0038 2.6318 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 1.2463 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 -0.4025 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -0.7442 3.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6613 1.2673 2.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 1.3696 4.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 3.3330 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 3.2982 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9001 -2.7265 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -1.2948 -0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -1.8253 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 -1.8918 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 4.7004 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 4.6656 -1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 -3.2969 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -3.8689 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6576 -1.8918 -2.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 5.3666 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6106 -2.1577 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7754 -1.7780 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 0.9745 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.6142 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -1.4742 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -1.1363 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 -1.2469 2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 -1.0999 4.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 1.3100 3.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 0.6325 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 2.2807 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 1.0462 4.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 2.4660 4.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 1.0545 5.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 2.8601 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1669 2.7779 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7617 -1.6661 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0456 -0.2041 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9711 -1.4224 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 -1.5192 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 -2.9817 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 5.2470 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 5.1851 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6571 -3.9320 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 -2.4965 0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4219 -3.9045 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 -4.5617 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5021 -3.5057 -2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5537 -4.4411 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4538 -2.4792 -2.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0023 -1.5333 -2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1186 -1.0105 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 6.4314 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 -1.8644 -1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8172 -1.8107 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5193 -3.2498 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6261 -2.1350 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9140 -0.6919 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7015 -2.2231 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 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 24 1 0 0 0 0 3 16 2 0 0 0 0 6 25 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 10 25 1 0 0 0 0 10 51 1 0 0 0 0 11 26 1 0 0 0 0 11 33 1 0 0 0 0 11 66 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 28 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 54 1 0 0 0 0 28 32 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > DB11861 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YVAFBXLHPINSIK-QHCPKHFHSA-N/SDF?record_type=3d > CCNCCS(=O)(=O)NC[C@]1(SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C)C1=CC=CC=C1 > InChI=1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1 > YVAFBXLHPINSIK-QHCPKHFHSA-N > C23H37N5O4S2 > 511.7 > 511.228697039 > 6 > 71 > 55.361468966912334 > 1 > 3 > 0 > 0 > N-[(5R)-4-(2,2-dimethylpropanoyl)-5-{[2-(ethylamino)ethanesulfonamido]methyl}-5-phenyl-4,5-dihydro-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide > 2.99 > 3.436510609127539 > -4.50 > 0 > 2 > 1 > 10.602763698675052 > 8.351905608505616 > 9.199398352616695 > 119.97 > 135.40339999999998 > 9 > 0 > 1.62e-02 g/l > N-[(5R)-4-(2,2-dimethylpropanoyl)-5-{[2-(ethylamino)ethanesulfonamido]methyl}-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide > 0 $$$$