42639643 -OEChem-05201910443D 64 70 0 1 0 0 0 0 0999 V2000 7.4088 3.4760 -0.6046 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -2.7579 -0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8848 1.1837 0.3042 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8087 1.1228 -0.9069 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 -0.8853 -0.8037 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 1.0928 1.6518 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 0.0522 1.8457 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 -2.2231 1.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 2.1071 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 2.5374 0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6762 2.4894 -0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4656 3.5552 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5594 3.5317 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 3.6491 -1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7555 0.4650 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 0.5954 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -0.7663 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 -1.5867 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3919 -1.0882 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4672 -1.5806 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 0.2340 2.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 0.4121 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 -3.0663 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4927 -0.4523 2.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 1.4410 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -4.2054 0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -2.7386 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -0.2877 1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 1.6059 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 0.7415 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 -5.0171 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -3.5503 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -4.6895 -1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 0.9124 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -0.0961 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7009 0.1364 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 2.2969 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3566 1.3532 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 2.7933 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5406 2.6776 0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 3.2947 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 4.5310 0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9438 4.4942 -1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1068 3.2623 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 2.8183 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7984 4.5856 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4483 -1.5729 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1655 -2.6127 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -1.0412 -2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -0.6220 3.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 1.1182 3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2922 -2.4339 2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -1.2584 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 2.1291 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -4.4723 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -1.8503 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 -0.9697 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 2.4127 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 -5.9040 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 -3.2935 -3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -5.3210 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9953 -1.0429 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1150 -0.6286 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2840 1.5562 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 18 2 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 52 1 0 0 0 0 9 34 2 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 38 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 38 64 1 0 0 0 0 M END > DB15039 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BBIPVJCGIASXJB-PKTZIBPZSA-N/SDF?record_type=3d > CN1C2=N[C@@H]3CCC[C@@H]3N2C2=NN(CC3=CC=C(C=C3)C3=NC(F)=CC=C3)C(NC3=CC=CC=C3)=C2C1=O > InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1 > BBIPVJCGIASXJB-PKTZIBPZSA-N > C29H26FN7O > 507.573 > 507.218286648 > 6 > 64 > 54.22531709601976 > 0 > 1 > 0 > 0 > (11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-2,5,9-trien-7-one > 5.04 > 7.104312641333335 > -4.04 > 0 > 7 > 0 > 16.82197982835743 > 2.8193057260349375 > 78.65 > 154.7822 > 5 > 0 > 4.66e-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 $$$$