71475839 -OEChem-05201911243D 66 70 0 0 0 0 0 0 0999 V2000 6.3057 1.9823 2.2558 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7749 1.8063 0.1457 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2688 3.2285 0.8068 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -1.2402 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -0.8546 0.2286 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3171 -1.9496 -1.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.7853 0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4901 -0.6472 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4426 -1.6556 1.6646 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7715 -2.0275 1.7158 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6405 -0.8372 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9783 -1.9986 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9106 -1.9674 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5736 -0.8068 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 -0.8853 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9545 -0.4255 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2051 -1.9169 -2.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6693 0.9284 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -1.3758 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 1.3322 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -0.9722 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 0.3818 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7352 1.9638 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 -0.0184 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 0.7129 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 0.1572 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 1.9557 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 0.8442 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 2.0869 -0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 2.6428 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9221 2.8523 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 0.2533 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2924 -0.8337 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3964 -1.4210 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8270 0.1228 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 -0.2429 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7478 -1.4154 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1035 0.1274 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0875 -0.6724 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 0.0574 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1080 -2.9486 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8724 -1.7110 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 -1.9745 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -2.8606 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4462 0.1422 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 -0.8416 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6763 -1.0928 -2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7259 -0.2476 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3179 -1.8886 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0414 -2.7953 -3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2533 -1.9495 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0574 -1.0187 -3.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 -2.4343 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 2.3855 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -1.7671 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 1.7932 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6035 -0.8096 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 2.4099 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 3.6061 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 2.2794 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4832 3.0826 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 3.8057 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0493 0.6959 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4874 -2.0075 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4230 0.7091 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1108 -0.6514 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 24 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 56 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 33 2 0 0 0 0 10 34 2 0 0 0 0 11 14 1 0 0 0 0 11 40 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 47 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 36 3 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 35 38 2 0 0 0 0 35 63 1 0 0 0 0 37 39 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > DB15396 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SLIVDYMORZGPLW-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC2=C(C=C(NC(=O)C3=CC=C(C)C(=C3)C#CC3=NN=C4C=CC=CN34)C=C2)C(F)(F)F)CC1 > InChI=1S/C29H27F3N6O/c1-20-6-7-22(17-21(20)9-11-27-35-34-26-5-3-4-12-38(26)27)28(39)33-24-10-8-23(25(18-24)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-8,10,12,17-18H,13-16,19H2,1-2H3,(H,33,39) > SLIVDYMORZGPLW-UHFFFAOYSA-N > C29H27F3N6O > 532.571 > 532.219844002 > 5 > 66 > 55.11358939383059 > 1 > 1 > 0 > 0 > 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-(2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethynyl)benzamide > 4.08 > 4.569383030666666 > -5.26 > 1 > 5 > 1 > 15.36256370566928 > 7.624670378308542 > 65.77 > 144.6076 > 7 > 0 > 2.90e-03 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 $$$$