24856436 -OEChem-10051722333D 69 73 0 0 0 0 0 0 0999 V2000 2.3071 5.0300 -1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 -2.8505 -0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 0.0048 0.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6562 1.6193 0.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 -0.4946 0.2936 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2291 -0.8463 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 -3.2940 -0.7308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -1.8394 -0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 1.7495 -0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2415 -4.1332 -0.8868 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2044 1.3890 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6551 -0.6267 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4396 2.2327 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8431 0.2819 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -0.8189 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8211 2.4612 0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -1.8358 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -0.6244 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1405 -1.6747 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 -2.4634 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 -2.6581 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 -1.4466 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -2.6906 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 4.0216 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 0.8415 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -2.1751 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 3.0142 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2339 -0.1045 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 -3.0769 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -3.9114 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 1.1367 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 3.4532 -2.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 4.7571 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 3.4113 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 2.4485 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 -0.5517 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 0.2643 3.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0176 1.4124 1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3418 1.8427 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 -0.8298 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8139 -1.5871 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2959 3.2308 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5235 2.3568 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9716 0.3430 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7494 -0.1796 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6971 3.4475 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9933 2.6014 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7232 2.0210 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 -1.9943 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 0.1418 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 -3.4443 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 -1.2912 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 0.9722 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2110 -0.3441 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -4.1879 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 -4.7425 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 0.3861 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 4.2518 -3.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6474 2.7208 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 2.9645 -3.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 5.2807 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 4.0611 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 5.5209 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 4.4356 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0342 2.7206 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4416 -1.5990 2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 5.7064 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 1.3197 3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 -0.1185 4.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 67 1 0 0 0 0 2 26 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 28 1 0 0 0 0 7 20 1 0 0 0 0 7 29 1 0 0 0 0 7 55 1 0 0 0 0 8 19 2 0 0 0 0 8 29 1 0 0 0 0 9 25 1 0 0 0 0 9 27 2 0 0 0 0 10 29 2 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 22 2 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 26 1 0 0 0 0 23 30 2 0 0 0 0 24 27 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 25 31 2 0 0 0 0 27 34 1 0 0 0 0 28 36 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 30 56 1 0 0 0 0 31 35 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 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 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > DB11740 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BKWJAKQVGHWELA-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC1)C1=CC=C(NC2=NC=C3C(=O)N(CC=C)N(C3=N2)C2=NC(=CC=C2)C(C)(C)O)C=C1 > InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31) > BKWJAKQVGHWELA-UHFFFAOYSA-N > C27H32N8O2 > 500.607 > 500.264822302 > 9 > 69 > 54.194465593001524 > 1 > 2 > 0 > 0 > 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1H,2H,3H-pyrazolo[3,4-d]pyrimidin-3-one > 3.30 > 3.1734 > -3.90 > 1 > 5 > 1 > 14.298549674638018 > 13.69319640908926 > 7.958182599323903 > 100.96000000000001 > 155.9475 > 7 > 0 > 6.25e-02 g/l > 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)pyrazolo[3,4-d]pyrimidin-3-one > 0 $$$$