10437018 -OEChem-10051722443D 66 71 0 1 0 0 0 0 0999 V2000 -8.5403 1.1842 -3.2210 F 0 0 0 0 0 0 0 0 0 0 0 0 10.0856 2.7510 -0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9496 0.0510 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 -2.0595 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6089 0.1548 0.5429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -2.2239 -0.4787 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9861 0.6934 1.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 0.2589 -0.4206 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 -0.1850 -0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0524 -0.2914 2.5528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -3.3851 -0.6615 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 -2.0496 -0.6722 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2399 0.6819 0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1504 1.6879 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5607 1.2595 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2645 -0.4725 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4215 2.2491 -0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -0.9962 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -0.0480 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4456 -0.7329 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 0.7742 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -0.9195 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 -0.2468 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -2.0753 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 0.4254 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1367 1.5437 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -0.4318 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 -0.8557 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 1.6396 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 1.4122 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 1.4428 -0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -0.8612 2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0494 0.9893 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1394 -3.2311 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8680 1.3508 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0773 0.1147 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7144 0.8373 -1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9236 -0.3987 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7422 -0.0374 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 1.1995 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1553 2.1429 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3367 1.2175 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8344 -0.3657 -0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3780 1.7631 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5796 0.8600 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4821 -1.0025 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3418 -1.1820 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6849 1.7931 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0905 3.1011 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8236 -2.9445 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6628 1.6410 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7906 2.5501 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 1.1221 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 -1.2123 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 0.8235 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 2.4409 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 1.6382 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 1.8529 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 1.9221 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 2.1034 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -1.7012 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -4.1389 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0825 2.0398 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2289 -0.1750 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7239 -1.0800 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4010 -0.4370 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 28 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 11 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 53 1 0 0 0 0 9 20 1 0 0 0 0 9 28 1 0 0 0 0 9 55 1 0 0 0 0 10 32 2 0 0 0 0 11 34 2 0 0 0 0 12 22 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 29 1 0 0 0 0 23 27 1 0 0 0 0 23 32 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 31 1 0 0 0 0 26 33 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 54 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 39 2 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 > DB12318 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LUJZZYWHBDHDQX-QFIPXVFZSA-N/SDF?record_type=3d > CC1=C2N(C=C1NC(=O)OC[C@@H]1COCCN1)N=CN=C2NC1=CC=C2N(CC3=CC=CC(F)=C3)N=CC2=C1 > InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1 > LUJZZYWHBDHDQX-QFIPXVFZSA-N > C27H27FN8O3 > 530.564 > 530.219014924 > 8 > 66 > 55.736436274172554 > 1 > 3 > 0 > 0 > [(3S)-morpholin-3-yl]methyl N-[4-({1-[(3-fluorophenyl)methyl]-1H-indazol-5-yl}amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate > 2.69 > 3.992927453000001 > -4.61 > 1 > 6 > 1 > 15.032839461641704 > 12.238872120628242 > 7.4867189647413195 > 119.63 > 166.6558 > 8 > 0 > 1.29e-02 g/l > (3S)-morpholin-3-ylmethyl N-[4-({1-[(3-fluorophenyl)methyl]indazol-5-yl}amino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate > 0 $$$$