146620303 -OEChem-09082313273D 60 63 0 1 0 0 0 0 0999 V2000 -4.4660 1.5273 2.0925 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 -3.7390 -0.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 0.5068 1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 2.7681 0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 0.2368 0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1093 2.4714 -1.2742 N 0 0 1 0 0 0 0 0 0 0 0 0 4.1839 -1.3219 -0.4027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 -1.7153 -0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -3.7436 -0.3592 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 -1.9831 0.7744 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1107 2.4808 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1804 3.3272 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 4.7727 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 3.7022 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 1.3982 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4866 0.1332 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3508 1.4569 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 0.5148 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4886 2.7036 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 0.9231 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 -1.0193 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 1.4368 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 -1.7494 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 -0.8233 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 3.7186 -2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2024 -0.4333 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 -1.3545 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -2.8608 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1835 1.7829 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 -3.0593 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7907 -3.5339 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -3.0978 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 -0.2016 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -5.2255 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 2.9228 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 5.3916 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 5.2898 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 3.4944 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 3.6046 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 3.3791 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4884 -0.2827 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 -0.5688 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 1.7385 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 1.3324 -3.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 3.4411 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 3.0785 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 0.8414 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 -0.8698 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 -1.6266 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 3.5588 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 4.4730 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1616 4.1300 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1823 -0.8686 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -3.2104 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 -1.2690 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -4.3875 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 0.0360 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2102 -5.4317 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -5.6626 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 -5.6744 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 32 2 0 0 0 0 3 33 2 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 7 24 2 0 0 0 0 7 26 1 0 0 0 0 8 24 1 0 0 0 0 8 32 1 0 0 0 0 8 55 1 0 0 0 0 9 30 1 0 0 0 0 9 32 1 0 0 0 0 9 34 1 0 0 0 0 10 27 1 0 0 0 0 10 30 2 0 0 0 0 11 29 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 24 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 33 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > DB18035 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MXHSTECIDQMETN-UHFFFAOYSA-N/SDF?record_type=3d > CN(C(=O)NC1=CC(NC2CC2)=C(C=N1)C#N)C1=CC=C(CN2CCN(C)CC2=O)C(C=O)=N1 > InChI=1S/C23H26N8O3/c1-29-7-8-31(22(33)13-29)12-15-3-6-21(27-19(15)14-32)30(2)23(34)28-20-9-18(26-17-4-5-17)16(10-24)11-25-20/h3,6,9,11,14,17H,4-5,7-8,12-13H2,1-2H3,(H2,25,26,28,34) > MXHSTECIDQMETN-UHFFFAOYSA-N > C23H26N8O3 > 462.514 > 462.212786729 > 8 > 60 > 3.539028973870136 > 48.97959421620382 > 1 > 2 > 0 > 1 > 3-[5-cyano-4-(cyclopropylamino)pyridin-2-yl]-1-{6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridin-2-yl}-1-methylurea > 0.8060403913333343 > 1 > 0 > 4 > 0 > 10.937987374893709 > 6.039314776802101 > 134.56 > 129.0812 > 7 > 1 > 3-[5-cyano-4-(cyclopropylamino)pyridin-2-yl]-1-{6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridin-2-yl}-1-methylurea > 0 $$$$