81689736 -OEChem-09152317533D 63 65 0 0 0 0 0 0 0999 V2000 -6.2963 1.8058 2.9900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 -4.9351 1.3714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 -1.1978 -0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7848 -0.2545 -1.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 -0.7838 -0.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -1.3055 -0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -1.4627 0.3382 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6953 0.2778 -1.0758 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -0.8790 1.0465 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 -0.1581 1.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9217 0.6998 0.6756 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 1.5390 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 3.0148 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 0.9272 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 -0.4543 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 0.7059 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 1.3159 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 -0.6681 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 3.4162 1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 3.6036 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 2.6801 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 -2.8988 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 -2.1109 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -3.5177 1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -0.7836 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2193 0.1292 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 -0.2224 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 0.7657 2.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 0.0823 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1624 0.0813 -1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6703 -0.3886 -2.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 1.0261 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1363 -0.0497 -3.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1874 3.5189 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 1.1595 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 3.0406 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 4.5068 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 3.0235 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 3.2380 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 3.3441 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 4.6963 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4178 3.1601 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 2.6726 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 3.2937 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8712 -3.2329 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -3.2876 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6153 -2.8543 -0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7094 -2.1627 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2414 -2.2840 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -0.6075 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -3.2275 2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 -3.2132 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 0.1286 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -5.2938 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3241 -0.7181 -0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 1.0493 3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2892 1.1682 -1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7374 -0.4121 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0702 0.0674 -3.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5218 -1.4711 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7584 -0.5273 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4746 -0.3989 -4.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2998 1.0316 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 24 1 0 0 0 0 2 54 1 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 8 17 2 0 0 0 0 9 25 1 0 0 0 0 9 50 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 53 1 0 0 0 0 11 29 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 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 51 1 0 0 0 0 24 52 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > DB18296 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GOQBSVFOBGVWTA-UHFFFAOYSA-N/SDF?record_type=3d > CCCOC1=CC(NC(=O)NN(CCO)C2=CC(C(C)C)=C3C(C)=NN(C)C3=N2)=CC(Cl)=N1 > InChI=1S/C22H30ClN7O3/c1-6-9-33-19-11-15(10-17(23)25-19)24-22(32)28-30(7-8-31)18-12-16(13(2)3)20-14(4)27-29(5)21(20)26-18/h10-13,31H,6-9H2,1-5H3,(H2,24,25,28,32) > GOQBSVFOBGVWTA-UHFFFAOYSA-N > C22H30ClN7O3 > 475.98 > 475.2098656 > 7 > 63 > 1.0125632921208085 > 51.57525211419003 > 1 > 3 > 0 > 0 > 1-(2-chloro-6-propoxypyridin-4-yl)-3-{[1,3-dimethyl-4-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl](2-hydroxyethyl)amino}urea > 3.8264583286666674 > 1 > 0 > 3 > 0 > 15.548662722692912 > 11.80260700411029 > 1.3848771506641324 > 117.43 > 151.257 > 9 > 1 > 1-(2-chloro-6-propoxypyridin-4-yl)-3-[(2-hydroxyethyl)({4-isopropyl-1,3-dimethylpyrazolo[3,4-b]pyridin-6-yl})amino]urea > 0 $$$$