56948249 -OEChem-05201910303D 77 83 0 0 0 0 0 0 0999 V2000 -10.2989 -0.0888 3.1627 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1516 -1.2812 -2.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9879 3.2119 0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5513 3.3964 2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -2.1848 -0.3647 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 -1.4085 0.7951 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 -1.6420 -1.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -0.8678 0.5147 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5643 1.0887 1.8224 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0462 -1.0315 0.7835 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2287 -2.9493 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 -4.1243 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 -4.0015 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 -5.0069 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 -1.9930 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 2.2552 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4579 2.3064 -2.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4944 3.5546 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7008 3.5367 -3.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 4.4800 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 1.0203 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 0.6151 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -1.3932 -1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9969 0.0887 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 -0.6286 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 -0.5721 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -0.7911 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 -0.7123 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3721 -1.5836 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 -1.2577 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2266 1.1457 -1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 0.4708 -1.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 0.1803 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 0.0464 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1201 -0.1139 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 -2.0275 1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 0.8471 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9884 0.7040 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7681 1.7058 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7617 1.0165 2.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2289 -1.0387 1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6438 -0.0328 2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9844 2.0960 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8309 2.9642 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 -4.2705 -1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -3.8385 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 -4.0488 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 -4.4312 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6071 -5.0443 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 -6.0262 -0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2316 2.2973 -0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -2.1898 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1385 1.4018 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5283 2.4361 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 3.9870 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 3.4071 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 5.2747 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1778 3.9774 -3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 4.9452 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 3.3002 -3.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 -2.1967 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6583 -0.7357 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 -2.5073 2.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 -1.6224 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 2.0709 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 0.8974 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 0.2816 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 -0.2152 -2.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7445 -1.7760 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 -2.8302 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -2.3357 1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7544 1.2310 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 2.0351 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9887 1.8599 3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8456 -1.9104 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3977 1.7837 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5893 3.7876 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 23 2 0 0 0 0 3 44 1 0 0 0 0 3 77 1 0 0 0 0 4 44 2 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 5 52 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 15 2 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 8 36 1 0 0 0 0 9 34 2 0 0 0 0 9 40 1 0 0 0 0 10 34 1 0 0 0 0 10 41 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 58 1 0 0 0 0 19 60 1 0 0 0 0 20 57 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 26 2 0 0 0 0 22 31 1 0 0 0 0 23 28 1 0 0 0 0 24 34 1 0 0 0 0 25 27 2 0 0 0 0 25 33 1 0 0 0 0 26 30 1 0 0 0 0 27 35 1 0 0 0 0 28 30 2 0 0 0 0 28 32 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 33 37 2 0 0 0 0 33 67 1 0 0 0 0 35 38 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 72 1 0 0 0 0 39 43 2 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 43 44 1 0 0 0 0 43 76 1 0 0 0 0 M END > DB14850 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BMAIGAHXAJEULY-UKTHLTGXSA-N/SDF?record_type=3d > CN1C2=C(C=CC(\C=C\C(O)=O)=C2)N=C1C1(CCC1)NC(=O)C1=CC2=C(C=C1)C(C1CCCC1)=C(N2C)C1=NC=C(Br)C=N1 > InChI=1S/C34H33BrN6O3/c1-40-26-17-22(10-11-24(26)29(21-6-3-4-7-21)30(40)31-36-18-23(35)19-37-31)32(44)39-34(14-5-15-34)33-38-25-12-8-20(9-13-28(42)43)16-27(25)41(33)2/h8-13,16-19,21H,3-7,14-15H2,1-2H3,(H,39,44)(H,42,43)/b13-9+ > BMAIGAHXAJEULY-UKTHLTGXSA-N > C34H33BrN6O3 > 653.581 > 652.179752 > 6 > 77 > 66.82082553032399 > 0 > 2 > 0 > 0 > (2E)-3-(2-{1-[2-(5-bromopyrimidin-2-yl)-3-cyclopentyl-1-methyl-1H-indole-6-amido]cyclobutyl}-1-methyl-1H-1,3-benzodiazol-6-yl)prop-2-enoic acid > 5.85 > 5.6410062240437036 > -5.21 > 1 > 7 > -1 > 13.039761677692663 > 3.669501293117851 > 4.62961673711722 > 114.93 > 183.7833 > 7 > 0 > 4.01e-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 $$$$