24180585 -OEChem-10051721203D 47 50 0 1 0 0 0 0 0999 V2000 4.3037 -0.1660 -2.5586 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 -2.3659 2.4252 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2907 -3.3244 0.3509 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.6626 -2.8737 -0.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 1.8636 0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0474 2.9733 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 3.2996 0.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 2.4085 0.3229 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7000 -1.1922 0.8203 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 0.9275 -0.5022 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9111 2.1718 0.3726 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2202 0.5689 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 2.9287 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 -0.2108 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 2.0586 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4185 -0.6996 -1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 -0.7737 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 0.9578 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 -1.8254 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 -1.7514 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4352 -2.3141 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 1.1947 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 3.4013 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8946 0.1282 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -0.5941 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7787 -0.2071 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -1.6150 -1.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7337 -1.8723 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4995 -3.0968 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 1.2376 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0459 1.8963 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 0.0623 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -0.0817 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 3.5550 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5723 3.5625 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9084 2.4417 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 3.7968 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 -0.4115 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 -0.0442 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 -2.1323 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 4.3870 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 -0.3732 -2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7794 0.3145 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 -2.1869 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1792 -3.9192 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1060 -2.2119 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9097 -3.3933 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 15 2 0 0 0 0 7 23 1 0 0 0 0 8 22 1 0 0 0 0 8 23 2 0 0 0 0 9 26 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 22 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 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 27 28 1 0 0 0 0 27 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > DB08445 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IFKWHPAWYJARQJ-DYVFJYSZSA-N/SDF?record_type=3d > [H][C@]1(N)CN(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)C1=CC(=NC=N1)C1=CC=C(OC)N=C1 > InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1 > IFKWHPAWYJARQJ-DYVFJYSZSA-N > C20H18F3N5O > 401.385 > 401.146344838 > 6 > 47 > 1.0239213343045137 > 39.0511729657302 > 1 > 1 > 0 > 1 > (3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine > 2.77 > 3.196877767666666 > -3.69 > 0 > 1 > 4 > 1 > 9.44447601819472 > 77.16000000000001 > 102.5254 > 4 > 1 > 8.15e-02 g/l > tetrahydrofolic acid > 0 $$$$