24821094 -OEChem-10051722013D 57 61 0 1 0 0 0 0 0999 V2000 -7.6602 -1.7062 -0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 -1.8094 -1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 -1.4666 0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 0.4595 0.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -0.3986 0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 2.8385 0.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 4.1240 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 3.1012 -0.5133 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -0.0771 0.8739 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4571 -0.8194 2.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0398 -0.9823 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8433 -1.3788 2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 -2.2275 1.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 1.7668 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 1.7643 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 -1.2760 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 0.4021 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 2.9998 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -0.1683 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5034 -0.4966 -1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 3.9756 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -0.3716 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 -0.5174 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3764 -0.7719 -2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 -0.9240 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8567 -1.0699 -1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7603 -1.2731 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0850 -1.2150 -0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 0.1741 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0655 -2.0053 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3217 0.7728 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 -1.4065 0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3022 -0.0175 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 0.8121 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 -0.1420 3.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -1.6441 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 -0.4547 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -1.8673 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 -1.9769 3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 -0.5438 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4019 -2.5654 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7711 -3.1210 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8002 0.3170 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 4.8955 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 -0.1088 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 -0.3645 -2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 4.0190 -0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 2.2815 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1097 -1.5674 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3647 -0.1929 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -1.0919 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 -1.3388 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 0.8126 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9707 -3.0876 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 1.8540 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9377 -2.0218 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1659 0.4486 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 17 2 0 0 0 0 6 14 2 0 0 0 0 6 21 1 0 0 0 0 7 18 1 0 0 0 0 7 21 2 0 0 0 0 8 18 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > DB09053 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XYFPWWZEPKGCCK-GOSISDBHSA-N/SDF?record_type=3d > NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C=C)C1=CC=C(OC2=CC=CC=C2)C=C1 > InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 > XYFPWWZEPKGCCK-GOSISDBHSA-N > C25H24N6O2 > 440.507 > 440.196074037 > 5 > 57 > 47.8409796208888 > 1 > 1 > 0 > 0 > 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one > 2.76 > 3.630226299333334 > -4.34 > 0 > 5 > 0 > 19.69607468213113 > 6.577372858658654 > 99.16 > 138.07410000000002 > 5 > 1 > 2.03e-02 g/l > ibrutinib > 0 $$$$