448379 -OEChem-10051719523D 72 74 0 0 0 0 0 0 0999 V2000 2.1958 -2.7547 -0.6653 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6352 -2.1133 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 1.6363 0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 -1.4502 0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0654 2.0451 -1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 0.0145 0.7652 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 3.3857 0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1667 2.4935 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 -0.6175 0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -0.4978 -0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 0.8338 0.1212 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0086 -1.4555 1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6853 0.2782 -0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 -4.0484 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 -2.8086 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0229 1.1015 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3299 0.4760 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2812 2.2964 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3412 -1.5863 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2225 -5.2391 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -4.4701 -2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 -1.2788 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 1.2203 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 -1.1215 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 1.2243 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8365 0.4098 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 2.5079 -0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 0.8306 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2909 -0.5458 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 4.1196 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 4.2933 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 -0.4579 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3264 3.6540 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1863 0.2381 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4879 -0.2161 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3483 -1.2639 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 -2.4660 1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8853 1.3326 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -3.9266 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0466 1.3773 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1201 0.3380 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2458 1.1973 1.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9285 -0.3653 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 1.9427 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7989 2.6312 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -5.5543 -0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -4.9736 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 -6.1017 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -4.7559 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 -5.3286 -2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 -3.6508 -2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 0.6645 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -0.6498 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 3.4237 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -1.0843 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7339 4.5489 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2646 4.9393 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1800 3.4834 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 5.0979 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 4.7449 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 3.7626 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9599 1.5922 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 4.4910 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 3.4214 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 3.9098 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9221 1.0420 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0884 -1.8843 1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2605 -2.9342 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7536 -1.9902 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9548 -3.2190 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5163 -0.1882 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9675 1.4745 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 22 2 0 0 0 0 3 28 2 0 0 0 0 4 32 2 0 0 0 0 5 38 2 0 0 0 0 6 17 1 0 0 0 0 6 22 1 0 0 0 0 6 52 1 0 0 0 0 7 18 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 23 1 0 0 0 0 8 27 1 0 0 0 0 8 33 1 0 0 0 0 9 19 1 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 55 1 0 0 0 0 11 25 1 0 0 0 0 11 32 1 0 0 0 0 11 62 1 0 0 0 0 12 29 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 35 1 0 0 0 0 13 38 1 0 0 0 0 13 71 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 29 32 1 0 0 0 0 29 34 2 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 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 72 1 0 0 0 0 M END > DB02295 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VDYCDKRATGWFDA-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)C1=C(N=C(NC(=O)C2=CC(NC(=O)C3=CC(NC=O)=CN3C)=CN2C)S1)C(=O)NCCCN(C)C > InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36) > VDYCDKRATGWFDA-UHFFFAOYSA-N > C25H34N8O4S > 542.654 > 542.242372306 > 6 > 72 > 0.9949445721301017 > 60.37268288992112 > 0 > 4 > 0 > 0 > N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2-amido]-5-(propan-2-yl)-1,3-thiazole-4-carboxamide > 2.41 > 2.052411993666667 > -3.80 > 1 > 1 > 3 > 1 > 14.264883012691765 > 11.655930342363451 > 9.295965854390273 > 142.39000000000001 > 151.78469999999993 > 11 > 0 > 8.60e-02 g/l > tetrahydrofolic acid > 0 $$$$