25093369 -OEChem-10051720573D 49 51 0 1 0 0 0 0 0999 V2000 -3.9293 2.9927 -1.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 -0.6946 0.6042 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 -0.7197 -1.6646 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5766 0.1919 -2.1945 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7918 -1.6209 -1.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 1.6256 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 2.0872 1.3695 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8222 -0.1466 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 0.2845 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 2.5356 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 2.1044 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 0.7633 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 -1.5373 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 1.8989 2.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 1.4281 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 -2.4396 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 -1.9763 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 -3.7805 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4696 -3.3172 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3476 0.2381 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 0.8869 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9786 -4.2193 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -0.0830 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -0.1074 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 4.3482 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 0.2371 2.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 -0.9802 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 3.1652 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 -0.4294 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 3.5668 -0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4594 0.4379 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 0.8410 3.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 2.3266 3.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 2.3965 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -2.1143 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 -1.2864 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 -4.4830 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 -3.6592 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 -5.2633 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1846 4.9133 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 4.4445 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5203 4.7911 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 -0.2759 2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -0.0895 2.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 1.3165 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 0.1826 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -0.0706 -3.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 -1.8369 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9134 -1.8554 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 23 1 0 0 0 0 2 27 2 0 0 0 0 3 24 2 0 0 0 0 3 27 1 0 0 0 0 4 24 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 27 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 21 3 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > DB07140 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JPENSYBRTSIYGO-AWEZNQCLSA-N/SDF?record_type=3d > [H][C@](C)(C#CC1=C(C)N=C(N)N=C1N)C1=CC(OC)=CC(=C1)C1=CC=CC=C1 > InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1 > JPENSYBRTSIYGO-AWEZNQCLSA-N > C22H22N4O > 358.4363 > 358.179361346 > 5 > 49 > 0.9505241566909414 > 40.69234285490829 > 1 > 2 > 0 > 1 > 5-[(3R)-3-{5-methoxy-[1,1'-biphenyl]-3-yl}but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine > 3.98 > 4.138708483333334 > -4.97 > 0 > 1 > 3 > 1 > 17.61341789318637 > 7.287590596179434 > 87.05 > 108.4912 > 5 > 1 > 3.85e-03 g/l > biotin > 0 $$$$