46912230 -OEChem-10051722563D 48 51 0 0 0 0 0 0 0999 V2000 -4.0986 -3.8756 -0.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 2.7619 -0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 -1.8012 0.0915 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 0.4877 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 2.3521 -0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -1.1374 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -0.4554 1.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 -1.6855 -0.9898 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 -1.5920 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 3.4992 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 1.4031 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -3.0863 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -1.4995 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 1.1696 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 -0.7587 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 3.2874 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -4.1970 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 -2.6953 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 -0.1589 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 3.1778 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 3.2593 1.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5569 4.7439 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -0.5306 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -0.1248 1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 -1.3172 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 -1.2263 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 4.5674 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -0.6336 0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9617 -1.2776 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -3.3559 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 -3.0150 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5029 -2.5200 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2259 -2.8590 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -4.3697 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -5.1336 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8952 3.8339 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 3.3280 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3832 2.1451 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 3.4678 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 3.9182 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 2.2293 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 5.1855 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 5.2444 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 4.9486 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8796 0.4929 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 -1.6899 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -2.1699 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8973 -1.2716 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 11 2 0 0 0 0 4 15 1 0 0 0 0 5 14 1 0 0 0 0 5 16 2 0 0 0 0 6 15 2 0 0 0 0 6 19 1 0 0 0 0 7 24 2 0 0 0 0 7 26 1 0 0 0 0 8 25 1 0 0 0 0 8 26 2 0 0 0 0 9 26 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 16 22 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > DB12986 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QYBGBLQCOOISAR-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)N1C(C)=NC2=C(N=C(N=C12)N1CCOCC1)C1=CN=C(N)N=C1 > InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20) > QYBGBLQCOOISAR-UHFFFAOYSA-N > C17H22N8O > 354.418 > 354.19165736 > 8 > 48 > 38.531373137559974 > 1 > 1 > 0 > 1 > 5-[8-methyl-2-(morpholin-4-yl)-9-(propan-2-yl)-9H-purin-6-yl]pyrimidin-2-amine > 1.96 > 1.3513342943333333 > -2.80 > 0 > 4 > 0 > 15.998033341068922 > 3.1449058976014643 > 107.87 > 99.61419999999998 > 3 > 1 > 5.57e-01 g/l > 5-[9-isopropyl-8-methyl-2-(morpholin-4-yl)purin-6-yl]pyrimidin-2-amine > 0 $$$$