71237511 -OEChem-09222321283D 50 51 0 1 0 0 0 0 0999 V2000 -3.7608 2.1984 -1.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5731 -4.1733 0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -1.2226 0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 0.2929 0.2576 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 1.7808 0.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -0.4961 -0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -3.8691 -1.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 0.9879 0.0257 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0387 -0.1873 0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4476 1.6102 -0.5760 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3507 0.5630 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 0.2258 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 -0.8155 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7898 2.0502 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 -0.9801 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 -2.0497 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 2.1126 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 0.4606 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4716 -1.7450 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 1.3542 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 1.7021 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 3.6230 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -3.4230 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 0.2824 -0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 0.5193 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0782 2.4082 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 1.0553 -1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -0.1414 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2995 -0.2729 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 0.9306 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 -1.3005 2.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 -1.6054 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0808 2.5561 -0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6907 1.5949 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 2.8096 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 -2.0779 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 2.5982 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 2.4991 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -2.5131 -0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 0.2886 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 1.4535 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 1.7665 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 0.6275 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 2.0553 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3936 2.1508 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 4.1814 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 3.9400 1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 3.9253 0.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -3.2705 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -4.8161 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 37 1 0 0 0 0 2 23 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 15 2 0 0 0 0 4 18 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 9 11 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 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > DB18445 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QBBRJRLJWXRSHQ-CKYFFXLPSA-N/SDF?record_type=3d > C[C@@H]1CC[C@H](C[C@H]1O)NC1=NC(NC(C)(C)C)=NC=C1C(N)=O > InChI=1S/C16H27N5O2/c1-9-5-6-10(7-12(9)22)19-14-11(13(17)23)8-18-15(20-14)21-16(2,3)4/h8-10,12,22H,5-7H2,1-4H3,(H2,17,23)(H2,18,19,20,21)/t9-,10-,12+/m1/s1 > QBBRJRLJWXRSHQ-CKYFFXLPSA-N > C16H27N5O2 > 321.425 > 321.216475129 > 6 > 50 > 1.311032083733265 > 35.5425112569706 > 1 > 4 > 0 > 1 > 2-(tert-butylamino)-4-{[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino}pyrimidine-5-carboxamide > 1.5278660296666664 > 0 > 0 > 2 > 0 > 14.883140252227948 > 13.526507451514762 > 5.756229815256327 > 113.16 > 93.36509999999996 > 5 > 1 > 2-(tert-butylamino)-4-{[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino}pyrimidine-5-carboxamide > 0 $$$$