118323590 -OEChem-05201911253D 61 65 0 1 0 0 0 0 0999 V2000 -2.2797 5.2982 0.1391 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 1.1805 1.1053 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 -2.4239 1.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 0.3253 -1.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -3.4397 -2.4202 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3856 -0.2781 0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3905 -1.4778 0.9724 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 2.1622 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 -2.2712 -0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 3.5470 -0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0486 0.7216 0.9164 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2141 -1.4551 -0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9093 1.1052 0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0260 1.8865 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2441 0.9869 -0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6674 -0.4131 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 -1.3240 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 1.1362 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 -1.0623 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 -1.1327 1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -1.7561 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -2.4379 -0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -0.3416 2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 2.5055 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9502 -1.5944 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6468 -0.8051 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9837 -0.1903 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -3.2477 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1104 1.7474 -1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 -0.6256 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6043 -3.9216 -2.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1203 2.0796 -2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 3.8401 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7204 0.5207 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 -1.5893 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 3.1447 -1.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7248 -0.2920 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1965 -0.1080 0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 1.4684 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 2.0522 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 2.8619 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0146 1.1725 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4613 -0.7271 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3014 -1.1535 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -0.0225 2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -1.6887 2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 2.7556 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 0.1324 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 -2.0604 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 0.4053 2.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 0.9107 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -4.6126 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3346 -3.1598 -2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3163 -4.4846 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 1.5089 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 1.3647 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 -2.5459 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 3.4064 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5932 0.5377 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7164 -1.0695 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4109 0.3515 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 15 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 28 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 8 47 1 0 0 0 0 9 22 2 0 0 0 0 10 24 2 0 0 0 0 10 33 1 0 0 0 0 11 34 2 0 0 0 0 11 37 1 0 0 0 0 12 35 1 0 0 0 0 12 37 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 50 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 51 1 0 0 0 0 30 34 1 0 0 0 0 30 35 2 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 36 1 0 0 0 0 32 55 1 0 0 0 0 33 36 2 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > DB15401 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PIBARDGJJAGJAJ-NQIIRXRSSA-N/SDF?record_type=3d > CC(=O)C1=NN(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2=CC=CC(Br)=N2)C2=C1C=C(C=C2)C1=CN=C(C)N=C1 > InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1 > PIBARDGJJAGJAJ-NQIIRXRSSA-N > C26H23BrFN7O3 > 580.418 > 579.102979 > 7 > 61 > 54.71317935632423 > 1 > 1 > 0 > 0 > (2S,4R)-1-{2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl]acetyl}-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide > 3.05 > 2.529526735666667 > -4.55 > 1 > 5 > 0 > 14.471886263211225 > 11.704292826883583 > 2.2277294818404787 > 122.97000000000001 > 153.34060000000002 > 6 > 0 > 1.63e-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 $$$$