16718576 -OEChem-12152013163D 66 70 0 0 0 0 0 0 0999 V2000 -7.6956 -0.2178 -1.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 1.7703 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3284 1.9069 -0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6378 0.0903 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 0.7882 -0.0205 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4391 -0.3886 0.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -1.1157 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.0513 -0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9752 0.9009 0.8127 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 -1.8012 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 -2.3287 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 -0.2957 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 0.4731 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 -1.4438 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7133 -2.2244 -1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8561 -2.4491 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -0.0636 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7665 0.6453 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -1.9114 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5178 1.1510 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 -1.2789 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9440 0.9600 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5749 -1.3918 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 2.9643 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1797 0.4112 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 0.1988 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 0.3305 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8209 -0.5415 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 0.8095 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -0.4984 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 1.3991 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 -0.2589 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3712 1.6385 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4079 0.7200 0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -2.4089 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 -3.3412 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 -1.8094 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6305 -1.8769 -2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6772 -3.3150 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8085 -2.2755 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9483 -2.0710 1.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7267 -3.5365 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 -2.9641 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 1.1306 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1743 2.1459 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5188 -1.9869 -0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0975 -1.5666 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9676 1.1486 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 1.7107 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5872 -1.2789 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9409 -2.4003 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 2.9132 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 3.8423 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 3.0247 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2022 -1.5357 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9204 -0.4045 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4722 0.1837 0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 2.0005 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 -1.3245 1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 2.0477 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5235 1.3820 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 -0.8993 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 2.4721 -1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6152 -0.3106 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8166 1.4131 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8487 0.9115 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 24 1 0 0 0 0 3 18 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 17 2 0 0 0 0 5 26 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 26 2 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 34 1 0 0 0 0 9 61 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 25 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > DB16232 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RXZMYLDMFYNEIM-UHFFFAOYSA-N/SDF?record_type=3d > CNC(=O)C1=NN(C)C2=C1C(C)(C)CC1=C2N=C(NC2=CC=C(C=C2)N2CCN(C)CC2)N=C1 > InChI=1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29) > RXZMYLDMFYNEIM-UHFFFAOYSA-N > C25H32N8O > 460.586 > 460.269907682 > 7 > 66 > 0.9010267730407792 > 52.87459607360945 > 1 > 2 > 0 > 0 > N,1,4,4-tetramethyl-8-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxamide > 3.15 > 3.1148973380000013 > -3.67 > 0 > 1 > 5 > 1 > 15.083643995138251 > 13.959561321660072 > 7.958806271050329 > 91.21 > 146.08529999999996 > 4 > 1 > 9.94e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$