52920501 -OEChem-05201910503D 62 65 0 0 0 0 0 0 0999 V2000 1.7992 -1.5357 -1.2210 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -2.8884 -1.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -0.9772 -2.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 1.8316 -1.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -0.4524 -1.1978 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5459 -0.2891 0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 3.0390 0.4408 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -2.0808 0.9194 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4111 -0.1208 -0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5077 -0.6992 0.6851 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -1.4122 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1653 -0.6203 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5023 -0.1577 -0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 -2.3154 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 -1.7781 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 2.7542 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 2.7100 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -3.6973 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -2.6224 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 3.2892 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 3.1209 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7817 2.4546 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9962 -1.6788 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 0.5891 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8626 -4.5416 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -4.0043 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 2.3798 -1.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 2.1230 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 2.0868 -2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4594 3.6656 2.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 -0.9091 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 0.9893 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3224 1.3188 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0341 0.4287 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.3677 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 -1.7210 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -0.0264 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -1.6731 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 -0.6946 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 0.8971 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 0.5316 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -0.6986 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 -4.1343 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 3.2471 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 3.0856 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 2.5046 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 -2.0542 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7838 -1.7689 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1918 -2.3455 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4498 0.5075 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1286 0.3530 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3586 1.6379 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 -5.6173 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -4.6733 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 2.3502 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 1.8257 -3.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 -2.6944 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 2.8834 2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 4.5982 2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 3.8134 3.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7759 2.2155 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0790 0.6034 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 12 1 0 0 0 0 5 41 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 19 1 0 0 0 0 8 31 1 0 0 0 0 8 57 1 0 0 0 0 9 31 1 0 0 0 0 9 32 2 0 0 0 0 10 31 2 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 27 1 0 0 0 0 18 25 2 0 0 0 0 18 43 1 0 0 0 0 19 26 2 0 0 0 0 20 21 2 0 0 0 0 20 30 1 0 0 0 0 21 44 1 0 0 0 0 22 28 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 56 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > DB15106 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TTZSNFLLYPYKIL-UHFFFAOYSA-N/SDF?record_type=3d > CN(C)CCNS(=O)(=O)CC1=CC(NC2=NC(OC3=CC4=C(NC(C)=C4)C=C3)=CC=N2)=CC=C1 > InChI=1S/C24H28N6O3S/c1-17-13-19-15-21(7-8-22(19)27-17)33-23-9-10-25-24(29-23)28-20-6-4-5-18(14-20)16-34(31,32)26-11-12-30(2)3/h4-10,13-15,26-27H,11-12,16H2,1-3H3,(H,25,28,29) > TTZSNFLLYPYKIL-UHFFFAOYSA-N > C24H28N6O3S > 480.59 > 480.19435996 > 6 > 62 > 51.93855540916693 > 1 > 3 > 0 > 0 > N-[2-(dimethylamino)ethyl]-1-[3-({4-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-2-yl}amino)phenyl]methanesulfonamide > 3.15 > 3.172002873333334 > -4.65 > 1 > 4 > 1 > 12.883126425186958 > 10.464740986389707 > 7.501650920585961 > 112.24000000000002 > 133.60610000000003 > 9 > 1 > 1.08e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$