126642840 -OEChem-09062317063D 68 73 0 1 0 0 0 0 0999 V2000 -7.2399 -2.9668 -2.0836 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 0.1884 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 0.6130 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7698 -2.1748 -3.5197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 1.9515 -0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4617 -0.2950 1.3356 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 0.8581 -1.6095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 0.0592 -2.6893 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7772 -1.5943 -0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2697 -0.4768 2.9303 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 -0.9663 0.7606 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 3.8261 0.1877 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4235 3.2103 -0.6173 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2105 4.5253 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 2.8973 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 1.5975 1.0168 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7372 4.3985 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 1.2150 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 0.5889 0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 1.7520 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 -1.3748 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 0.7523 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7308 -2.1409 2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -0.1977 -1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 -0.5820 -2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 1.3971 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -3.2003 1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 -1.8697 3.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 -0.5379 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6247 -2.6326 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 1.0480 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 -1.5435 -3.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 0.0972 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0639 -3.4578 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -1.8424 -4.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 -0.2385 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1044 -0.1716 2.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0029 -0.6461 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -0.8611 2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5641 -1.2049 2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 3.1919 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 4.5501 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1406 5.4112 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8706 2.7261 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 3.3436 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 1.1766 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 4.9936 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2978 5.0467 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4041 3.5996 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 2.7378 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 1.7927 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1619 -0.1471 2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 2.1402 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 -3.8344 2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1469 -1.9594 3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 -0.8700 3.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6485 -2.5833 4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 -1.2973 -1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1037 1.5696 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7449 -4.2835 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -0.9317 -5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 -2.2267 -4.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2288 -2.5989 -5.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 0.1095 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9908 -0.7160 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4203 -1.5425 3.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0637 -2.0068 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2144 -0.3252 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 32 2 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 25 2 0 0 0 0 9 21 1 0 0 0 0 9 30 2 0 0 0 0 10 37 2 0 0 0 0 10 39 1 0 0 0 0 11 38 1 0 0 0 0 11 39 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 0 0 0 0 26 53 1 0 0 0 0 27 34 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > DB18012 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OCXAGXCMZACNEC-CTWZREHQSA-N/SDF?record_type=3d > CC(=O)C1=NN(CC(=O)N2[C@@H]3C[C@]3(C)C[C@H]2C(=O)NC2=NC(Br)=CC=C2C)C2=CC=C(C=C12)C1=CN=C(C)N=C1 > InChI=1S/C29H28BrN7O3/c1-15-5-8-24(30)33-27(15)34-28(40)22-10-29(4)11-23(29)37(22)25(39)14-36-21-7-6-18(19-12-31-17(3)32-13-19)9-20(21)26(35-36)16(2)38/h5-9,12-13,22-23H,10-11,14H2,1-4H3,(H,33,34,40)/t22-,23-,29+/m1/s1 > OCXAGXCMZACNEC-CTWZREHQSA-N > C29H28BrN7O3 > 602.493 > 601.143701 > 7 > 68 > 3.021444283058552 > 59.558325058264415 > 1 > 1 > 0 > 0 > (1R,3S,5R)-2-{2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl]acetyl}-N-(6-bromo-3-methylpyridin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide > 3.6672290626666655 > 1 > 0 > 6 > 0 > 14.471962730243348 > 11.746821672156482 > 3.0698076446768328 > 122.97000000000001 > 165.5643 > 6 > 0 > (1R,3S,5R)-2-{2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl}-N-(6-bromo-3-methylpyridin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide > 0 $$$$