25181577 -OEChem-01111816043D 66 69 0 1 0 0 0 0 0999 V2000 6.5923 -0.2517 -4.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 -2.5442 2.2361 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -3.4405 0.4854 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2199 -2.2536 1.8662 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -1.2285 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4000 -1.6769 -0.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0093 -1.2486 1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 0.5359 0.7434 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 1.4064 1.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2402 0.3736 -0.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 2.2609 -0.5921 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3715 1.0548 -0.5006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 3.3653 -0.9082 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 -1.1041 0.4510 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6822 -0.8749 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -0.0756 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0815 1.4764 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5757 1.3779 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7903 0.1911 -0.5298 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0112 -2.3399 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -1.4811 -1.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 0.1177 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 1.1949 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8547 0.9221 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 1.7423 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 1.0987 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 0.8305 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5161 1.6508 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -0.0703 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3541 -1.2878 -2.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 -0.4885 -2.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1557 0.3423 1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7096 -0.1089 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4350 -0.9733 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7402 1.7733 2.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9797 1.1421 2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 2.1679 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 2.7425 3.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9764 -2.8282 0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8314 -3.4908 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -0.2921 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3684 1.7338 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4111 2.3233 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5349 -0.0624 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 -2.1203 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 0.7447 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3624 0.6392 1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 2.0957 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 0.4777 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0122 1.9352 -2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 -1.7689 -3.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9555 -0.3323 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2387 -1.0351 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 1.2477 3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7116 -0.4500 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5231 1.1536 -1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 3.6969 2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 2.3658 3.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6445 2.9361 4.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 -2.5210 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8124 -3.5302 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8199 4.2274 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 3.3460 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1409 -3.7869 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9946 -2.7940 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 -4.3766 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 34 1 0 0 0 0 6 39 1 0 0 0 0 7 34 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 32 1 0 0 0 0 9 35 2 0 0 0 0 10 19 1 0 0 0 0 10 55 1 0 0 0 0 10 56 1 0 0 0 0 11 26 1 0 0 0 0 11 37 2 0 0 0 0 12 29 2 0 0 0 0 12 37 1 0 0 0 0 13 37 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 34 1 0 0 0 0 19 44 1 0 0 0 0 21 30 2 0 0 0 0 21 45 1 0 0 0 0 22 31 2 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 33 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 32 36 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 54 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 40 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > DB12095 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MDSQOJYHHZBZKA-GBXCKJPGSA-N/SDF?record_type=3d > CCOC(=O)[C@@H](N)CC1=CC=C(C=C1)C1=NC(N)=NC(O[C@H](C2=CC=C(Cl)C=C2N2C=CC(C)=N2)C(F)(F)F)=C1 > InChI=1S/C27H26ClF3N6O3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35)/t20-,24+/m0/s1 > MDSQOJYHHZBZKA-GBXCKJPGSA-N > C27H26ClF3N6O3 > 574.99 > 574.1707009 > 7 > 66 > 55.377105298854715 > 0 > 2 > 0 > 0 > ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate > 5.35 > 5.537098499666667 > -5.29 > 1 > 4 > 1 > 16.055285568989017 > 6.943954251655914 > 131.17000000000002 > 144.97650000000004 > 11 > 0 > 2.94e-03 g/l > ethyl (2S)-2-amino-3-(4-{2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl}phenyl)propanoate > 0 $$$$