449412 -OEChem-11191918183D 46 48 0 1 0 0 0 0 0999 V2000 -2.8554 -1.4279 1.3559 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7842 -1.9936 0.7479 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 2.3262 0.5728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 -2.8755 -1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 1.4353 -1.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 0.6068 0.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -1.8107 0.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 -2.7118 -0.7818 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6473 -2.7465 -0.6936 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -0.4390 -0.2026 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0247 -1.8173 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -0.1849 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 0.6402 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -0.7757 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -2.2278 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 1.4526 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 0.8743 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9845 -0.5414 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 0.2836 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 3.2714 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0225 2.6845 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 -2.0548 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 1.9393 -1.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 2.8834 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 1.3935 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 2.3374 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 1.5924 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 -2.1141 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -0.4182 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -2.5957 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 -1.8436 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 0.7360 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 1.1080 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -1.4081 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 1.5173 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 -0.9975 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7388 0.4670 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.2725 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6245 4.1750 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 3.5862 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 1.7862 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 3.4600 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 0.8169 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 2.4930 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 1.1765 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6719 -1.2614 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 2 46 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 32 1 0 0 0 0 7 15 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > DB07987 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AWAKNMKLVLWIIQ-OAHLLOKOSA-N/SDF?record_type=3d > [H]N([C@H](CC(=O)N([H])C1=NN([H])C(=S)S1)C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1 > InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1 > AWAKNMKLVLWIIQ-OAHLLOKOSA-N > C19H18N4O3S2 > 414.501 > 414.082031842 > 3 > 46 > 41.905779220730075 > 1 > 3 > 0 > 1 > benzyl N-[(1R)-1-phenyl-2-[(5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate > 2.99 > 4.0553974283333325 > -4.62 > 1 > 3 > 0 > 12.290653561796844 > 7.2352953455952544 > -2.754260736437131 > 91.82000000000001 > 111.91450000000003 > 8 > 1 > 9.85e-03 g/l > 2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron > 0 $$$$