54755438 -OEChem-05201911013D 56 60 0 1 0 0 0 0 0999 V2000 1.4704 -1.2334 -1.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4643 -1.6085 -1.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9157 -2.2273 -0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 0.9557 -0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 -0.5212 -0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 0.4493 -0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 3.2917 0.2671 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 3.9924 1.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 2.5090 0.9943 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 0.9085 -0.7810 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8733 0.5083 -2.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3164 -0.1499 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3184 0.0398 -2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5159 2.1046 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 -0.1054 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 1.7916 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5249 -1.3051 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 -0.2319 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 2.7675 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 4.1844 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 0.2385 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4338 -1.3731 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5350 -1.8056 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 -0.4319 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -2.0435 0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 -1.5729 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5433 -2.2211 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5533 -2.7274 3.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 -1.4648 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 -0.4293 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1644 -1.7328 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2858 0.3383 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3233 -0.9651 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3839 0.0704 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 1.8881 -0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 1.3350 -2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 -0.3182 -2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 0.2388 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 -1.0565 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 0.8791 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5712 -0.7033 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 5.1658 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 1.1141 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 -1.7483 1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 1.5942 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 3.2874 1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -0.0579 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -2.9311 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 -2.0339 4.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5333 -2.8565 3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0599 -3.6957 3.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2942 -0.2128 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1224 -2.5381 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3351 1.1415 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1784 -1.1737 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2867 0.6673 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 17 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 14 2 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 9 19 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 16 19 2 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 27 3 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 28 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 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 M END > DB15227 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SEJLPXCPMNSRAM-GOSISDBHSA-N/SDF?record_type=3d > CC#CC(=O)N1CC[C@H](C1)N1C(=O)N(C2=C(N)N=CN=C12)C1=CC=C(OC2=CC=CC=C2)C=C1 > InChI=1S/C25H22N6O3/c1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28)/t18-/m1/s1 > SEJLPXCPMNSRAM-GOSISDBHSA-N > C25H22N6O3 > 454.49 > 454.175338592 > 5 > 56 > 48.24979312831048 > 1 > 1 > 0 > 1 > 6-amino-9-[(3R)-1-(but-2-ynoyl)pyrrolidin-3-yl]-7-(4-phenoxyphenyl)-8,9-dihydro-7H-purin-8-one > 1.92 > 3.2656187930000002 > -4.23 > 0 > 5 > 0 > 18.57250345775201 > 3.3318979079789903 > 104.89000000000001 > 127.73470000000003 > 5 > 1 > 2.67e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$