2856 -OEChem-11111916543D 43 45 0 0 0 0 0 0 0999 V2000 5.1994 -0.9863 -1.2172 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -5.2723 1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 0.8966 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9078 2.4634 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -1.0982 -0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 1.7333 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -0.5291 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 -2.7568 -0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 0.3116 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 0.2289 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 1.2181 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5583 0.6873 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6286 0.6444 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 2.2353 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 0.7983 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -1.3822 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 1.5977 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -3.2288 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -4.7472 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 0.5003 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2245 2.5613 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 0.3666 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 2.4276 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2228 1.3302 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 -0.7773 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7692 1.7613 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5136 0.1552 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9705 0.4261 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0907 0.3528 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5852 0.1114 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8427 1.7164 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 2.9972 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 2.6883 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 -3.4010 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -2.9007 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -2.8235 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 -5.1079 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -5.1272 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -0.2443 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7609 3.4205 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 3.1777 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3054 1.2392 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -5.0065 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 43 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 11 1 0 0 0 0 4 14 2 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > DB08325 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZEFMZCNXDQXOZ-UHFFFAOYSA-N/SDF?record_type=3d > [H]N(CCO)C1=NC(N([H])C2=CC(Cl)=CC=C2)=C2N=CN(C(C)C)C2=N1 > InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22) > XZEFMZCNXDQXOZ-UHFFFAOYSA-N > C16H19ClN6O > 346.815 > 346.130886967 > 6 > 43 > 36.77925443929864 > 1 > 3 > 0 > 1 > 2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)ethan-1-ol > 3.16 > 2.800404858 > -3.23 > 1 > 3 > 0 > 15.22904027207899 > 14.112779683438113 > 3.896292176387588 > 87.89 > 95.6861 > 6 > 1 > 2.06e-01 g/l > biib021 > 0 $$$$