135177281 -OEChem-11221915223D 59 62 0 0 0 0 0 0 0999 V2000 -6.0289 -0.2090 -0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 2.0059 -1.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -1.8342 1.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8354 1.4641 0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 -0.0153 -0.9096 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 3.8262 1.4397 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2002 -3.5786 0.1979 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 3.6808 1.2167 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 0.0321 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3984 -1.3110 0.7641 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5563 1.9251 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7442 0.2965 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 0.9951 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5731 -1.8326 -1.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 -0.5243 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1479 -3.1068 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 1.0195 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 3.1661 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9111 2.1752 0.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6249 -3.3897 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 1.6494 -1.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 0.4123 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 3.3144 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 1.0653 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 1.6724 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8355 0.4352 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 1.0893 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3407 -2.7822 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 -0.2196 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -3.1370 0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8239 0.6778 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1920 0.4393 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7348 -1.5100 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6643 -0.6733 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 -3.4305 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 -3.7880 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 -1.9604 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 -1.6855 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 -3.9549 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2404 -3.0244 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9187 1.8168 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 -4.3183 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 -2.5906 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2564 2.1262 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -0.0711 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 3.9029 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 2.1644 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -0.0168 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8171 -4.3572 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 3.2303 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 4.5490 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -0.6964 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5346 1.5582 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8904 1.1183 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 -2.3912 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7265 -0.8790 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -3.2527 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -4.8612 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 -3.5331 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 27 2 0 0 0 0 3 28 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 18 2 0 0 0 0 6 23 1 0 0 0 0 7 20 1 0 0 0 0 7 28 1 0 0 0 0 7 49 1 0 0 0 0 8 18 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 27 1 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 29 1 0 0 0 0 10 33 2 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 35 3 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 M END > DBMET02878 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XZAATUBTUPPERZ-UHFFFAOYSA-N/SDF?record_type=3d > CC#CC(=O)NCCCC(=O)C1=NC(=C2N1C=CN=C2N)C1=CC=C(C=C1)C(=O)NC1=CC=CC=N1 > InChI=1S/C26H23N7O3/c1-2-6-21(35)29-14-5-7-19(34)25-32-22(23-24(27)30-15-16-33(23)25)17-9-11-18(12-10-17)26(36)31-20-8-3-4-13-28-20/h3-4,8-13,15-16H,5,7,14H2,1H3,(H2,27,30)(H,29,35)(H,28,31,36) > XZAATUBTUPPERZ-UHFFFAOYSA-N > C26H23N7O3 > 481.516 > 481.186237629 > 7 > 59 > 52.80862266529497 > 1 > 3 > 0 > 0 > 4-{8-amino-3-[4-(but-2-ynamido)butanoyl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide > 2.36 > 2.0583390543333335 > -4.80 > 1 > 4 > 0 > 14.64675502819108 > 13.994743480777455 > 3.0983228432911254 > 144.37 > 138.427 > 9 > 1 > 7.67e-03 g/l > 4-{8-amino-3-[4-(but-2-ynamido)butanoyl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide > 0 $$$$