11154925 -OEChem-10051722363D 56 59 0 1 0 0 0 0 0999 V2000 -3.6007 0.2491 -1.9612 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4577 -0.5689 -0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 0.6637 0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 -0.0502 0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 0.0293 -0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 -2.1063 0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3396 0.9213 0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -3.1369 0.7329 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -1.5470 0.6709 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 2.5715 0.6645 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0372 -0.8229 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -0.0424 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -0.8915 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -1.0465 -0.6339 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4271 -1.6201 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 -2.1600 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4893 0.6089 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4304 -0.5946 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 0.9007 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 1.4010 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 0.7397 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7481 0.6533 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0975 0.5271 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6255 0.4553 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 1.1158 1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 -0.4100 -2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 1.0294 1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1788 0.6139 -0.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2428 1.9714 0.7539 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6793 -2.8022 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 0.5539 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2515 2.7942 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 -1.8559 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -2.4118 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 -2.0278 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 -3.0988 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 1.7464 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 1.6202 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.9869 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6191 0.2245 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9551 1.1077 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5056 1.3416 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8605 -0.1222 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -1.1064 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2377 0.5008 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 1.1940 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7004 -0.1550 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3167 0.3863 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6545 1.5792 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 1.9264 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 -3.5995 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 2.7914 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 2.3944 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 3.8346 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8466 2.6627 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5428 3.5215 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 31 1 0 0 0 0 5 31 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 41 1 0 0 0 0 8 30 2 0 0 0 0 9 18 2 0 0 0 0 9 30 1 0 0 0 0 10 29 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 19 25 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > DB11865 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LTEJRLHKIYCEOX-OCCSQVGLSA-N/SDF?record_type=3d > C[C@H](COC1=CN2N=CN=C(OC3=CC=C4NC(C)=CC4=C3F)C2=C1C)OC(=O)[C@H](C)N > InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1 > LTEJRLHKIYCEOX-OCCSQVGLSA-N > C22H24FN5O4 > 441.463 > 441.181232436 > 5 > 56 > 45.37013399122752 > 1 > 2 > 0 > 1 > (2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl (2S)-2-aminopropanoate > 2.45 > 3.5010979716666673 > -4.54 > 1 > 4 > 1 > 16.587136939293558 > 7.339047480519281 > 116.76 > 127.0266 > 8 > 1 > 1.27e-02 g/l > (2R)-1-({4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl}oxy)propan-2-yl (2S)-2-aminopropanoate > 0 $$$$