66571548 -OEChem-10051722433D 56 59 0 0 0 0 0 0 0999 V2000 6.3060 3.9542 1.1089 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 2.6649 -0.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -2.7837 0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -0.6233 0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 1.0722 -1.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 2.6076 0.2849 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 1.5272 2.1437 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8932 3.8262 1.7555 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 -5.2969 -0.3979 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2756 -2.9128 -0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 0.1831 1.4532 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 2.0695 -2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 3.1930 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 1.4175 -3.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 2.7103 -2.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 1.3807 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -0.2714 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3373 0.2091 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6308 -0.8320 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 -2.2249 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 0.3184 1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 2.5822 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -3.1000 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -2.5751 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -4.4551 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -3.4096 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -4.7506 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7088 -1.5925 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2208 -1.4841 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -0.0991 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 0.7997 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 2.0700 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 1.4274 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7014 2.3979 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 3.9442 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4699 3.7121 -0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 3.3716 -3.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 1.9411 -3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 0.6661 -3.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 2.1649 -3.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 3.3134 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1029 0.9218 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -0.7285 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 -0.5163 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 3.4119 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 -1.5288 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 -4.9279 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6734 4.6535 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 3.8728 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 -5.4530 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -3.6018 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -1.8115 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 -2.1840 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 0.5349 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 2.7941 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7903 1.6212 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 13 1 0 0 0 0 2 45 1 0 0 0 0 3 20 2 0 0 0 0 4 28 2 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 16 2 0 0 0 0 6 22 1 0 0 0 0 7 21 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 25 2 0 0 0 0 9 27 1 0 0 0 0 10 26 1 0 0 0 0 10 28 1 0 0 0 0 10 51 1 0 0 0 0 11 30 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 42 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 21 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 M END > DB12269 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BPIWZDNVMQQBQX-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(CO)N1C=C(C(=O)C2=CC(NC(=O)CC3=CC=C(Cl)C=N3)=CN=C2)C2=CN=C(N)N=C12 > InChI=1S/C23H22ClN7O3/c1-23(2,12-32)31-11-18(17-10-28-22(25)30-21(17)31)20(34)13-5-16(9-26-7-13)29-19(33)6-15-4-3-14(24)8-27-15/h3-5,7-11,32H,6,12H2,1-2H3,(H,29,33)(H2,25,28,30) > BPIWZDNVMQQBQX-UHFFFAOYSA-N > C23H22ClN7O3 > 479.93 > 479.1472653 > 8 > 56 > 48.88288805421594 > 1 > 3 > 0 > 1 > N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide > 1.58 > 1.682498691 > -4.49 > 1 > 4 > 0 > 14.677146872652642 > 12.339768453104586 > 6.052544831478686 > 148.91000000000003 > 128.93319999999997 > 7 > 1 > 1.54e-02 g/l > N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide > 0 $$$$