3009355 -OEChem-10051721583D 76 79 0 1 0 0 0 0 0999 V2000 -8.2571 -2.0863 1.6665 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.9278 -1.2082 -0.1998 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6564 -2.9722 -0.2263 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 3.4137 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 -2.3130 1.4516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -0.2541 -0.6785 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0013 0.8923 -0.3950 N 0 0 1 0 0 0 0 0 0 0 0 0 3.9661 -0.9481 0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1152 0.4162 -0.8684 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6871 1.5389 1.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 -0.9820 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 -0.0561 -1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 -2.2152 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2387 0.9614 -1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 1.7604 -0.6341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5433 -1.1074 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 -0.3521 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 0.2805 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -1.8355 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 -1.4255 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 1.5724 0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2351 2.4099 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 2.9194 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -1.2848 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3463 0.6954 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3441 -0.3497 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 0.2885 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 0.2969 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0847 -0.5168 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0233 -0.5083 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1007 -0.4256 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6857 0.6626 1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 -0.9152 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 4.6963 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8253 -1.4798 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 0.8458 2.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8412 -1.7752 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3507 1.3606 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 0.8478 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 -0.6045 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -2.7922 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2983 -2.9267 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 0.7535 -2.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 1.6590 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 2.5699 -1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.4731 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 -1.9700 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -0.1540 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.0386 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 0.8769 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 0.8863 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 -2.7436 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1811 -1.3132 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -2.1642 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -0.6133 -3.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8872 -1.9440 -3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 1.7958 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 1.6652 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 3.0386 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 3.0550 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 3.6675 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 2.8068 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 0.5876 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4292 0.6046 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5450 -0.8289 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4281 -0.8084 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8942 5.0192 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8955 4.6532 -1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1654 5.4233 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 -1.3647 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5382 -1.4142 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9229 -2.4783 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8865 1.0756 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3558 1.6763 3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.0543 3.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1600 2.0506 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 34 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 31 2 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 16 17 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 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 38 76 1 0 0 0 0 M END > DB06652 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CNPVJJQCETWNEU-CYFREDJKSA-N/SDF?record_type=3d > COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C)C1=CC=C(C=C1)C(F)(F)F > InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1 > CNPVJJQCETWNEU-CYFREDJKSA-N > C28H38F3N5O2 > 533.6288 > 533.2977601 > 6 > 76 > 0.9603363225574435 > 56.301287330857605 > 1 > 0 > 0 > 0 > 5-{4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidine-1-carbonyl}-4,6-dimethylpyrimidine > 3.29 > 2.796658779333332 > -4.17 > 1 > 1 > 4 > 1 > 8.440637429540175 > 61.800000000000004 > 142.63530000000003 > 7 > 0 > 3.62e-02 g/l > tetrahydrofolic acid > 0 $$$$