9870652 -OEChem-10051722073D 67 70 0 0 0 0 0 0 0999 V2000 -3.6461 -4.1241 1.3713 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 -0.8233 -2.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 0.9507 -0.7445 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 0.8900 1.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -3.7965 -0.9854 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -2.0017 1.8533 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 0.1644 2.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 -1.8200 2.7819 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.5520 3.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 1.4794 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 2.8266 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 1.6961 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 3.9392 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6754 -0.9712 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 -0.2857 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 -0.3376 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 1.3469 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 5.3269 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2307 -2.2976 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 0.0120 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 2.3570 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 -0.9360 2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7318 0.6971 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5081 6.4092 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 -3.4298 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -0.3129 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 2.0320 -1.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 0.3601 -0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5128 -0.3244 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0673 0.7369 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 -4.3501 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 -3.6739 -2.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8586 -0.6319 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 0.4294 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 -0.7302 1.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8088 -0.2550 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 2.8521 1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 2.9845 0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 1.4292 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 2.7724 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 3.9192 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 3.7673 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 5.3549 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 5.5352 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 -2.4507 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3999 -2.3005 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -0.8096 -1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 3.4012 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4295 -0.1524 2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4959 -1.7012 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1795 -1.3435 2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4835 6.2453 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 6.4271 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 7.3924 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 -1.3625 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0823 2.8357 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 1.2649 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -5.4104 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8917 -4.2412 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -3.8178 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 -2.9584 -2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -4.6519 -2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -3.4082 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 -1.1619 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1529 0.7215 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8567 -0.4939 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 -2.5968 3.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 15 2 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 10 2 0 0 0 0 4 16 1 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 35 2 0 0 0 0 7 9 2 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 67 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 33 2 0 0 0 0 29 35 1 0 0 0 0 30 34 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 36 1 0 0 0 0 33 64 1 0 0 0 0 34 36 2 0 0 0 0 34 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > DB09279 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AMEROGPZOLAFBN-UHFFFAOYSA-N/SDF?record_type=3d > CCCCC1=NC(C)=C(CC(=S)N(C)C)C(=O)N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1 > InChI=1S/C27H31N7OS/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26/h7-10,12-15H,5-6,11,16-17H2,1-4H3,(H,29,30,31,32) > AMEROGPZOLAFBN-UHFFFAOYSA-N > C27H31N7OS > 501.65 > 501.23107982 > 5 > 67 > 54.860285431597504 > 1 > 1 > 0 > 0 > 2-(2-butyl-4-methyl-6-oxo-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,6-dihydropyrimidin-5-yl)-N,N-dimethylethanethioamide > 4.09 > 4.208753043333333 > -5.03 > 1 > 4 > -1 > 18.373157547946803 > 4.232693908429037 > 1.3383144650969439 > 90.37 > 161.23540000000003 > 9 > 0 > 4.69e-03 g/l > 2-(2-butyl-4-methyl-6-oxo-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pyrimidin-5-yl)-N,N-dimethylethanethioamide > 0 $$$$