49848070 -OEChem-10051722483D 61 65 0 0 0 0 0 0 0999 V2000 6.0459 1.9863 -2.0733 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 0.4283 -2.2490 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1573 2.1677 -1.0112 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0153 0.2011 1.3524 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7881 0.4661 0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1266 -0.9592 -0.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 -1.4290 -0.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 -1.6303 -0.7232 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -1.3943 -0.6864 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3767 -0.4572 0.7758 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6878 -0.2858 0.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -1.6429 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -1.9003 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -0.4431 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 -2.0859 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4173 -0.6367 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 -0.6641 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -2.3859 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5165 -0.3673 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 0.5805 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2929 0.8242 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9628 -0.2056 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 1.5809 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 -0.1983 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7391 0.5750 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7673 2.0658 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5557 -0.8488 1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5736 -0.1014 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 2.8108 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 3.0528 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1080 0.7123 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 1.2746 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9247 -0.7117 1.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4181 0.3325 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7009 0.0689 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7068 0.1970 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9623 -0.9768 2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 -2.5270 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -2.7922 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0056 -1.0738 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 0.4840 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 -0.2889 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 -3.0218 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -2.1641 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 -1.4456 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8147 0.2816 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -2.3531 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0475 -2.1920 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -3.3869 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9418 1.4290 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8294 2.2922 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9610 -1.4598 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 3.5801 1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 4.0108 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 1.3147 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3866 -1.2125 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1458 0.6951 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6588 0.4297 -1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3325 -1.8545 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8439 -1.2626 2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4102 -0.1944 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 35 1 0 0 0 0 5 19 2 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 37 1 0 0 0 0 11 36 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 26 51 1 0 0 0 0 27 33 2 0 0 0 0 27 52 1 0 0 0 0 28 34 2 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > DB12550 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SZBGQDXLNMELTB-UHFFFAOYSA-N/SDF?record_type=3d > CN(C1CCN(CC1)C1=NN=C(C2=CC=NN2C)C2=CC=CC=C12)C(=O)C1=C(C=C(F)C=C1)C(F)(F)F > InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3 > SZBGQDXLNMELTB-UHFFFAOYSA-N > C26H24F4N6O > 512.502 > 512.19477224 > 5 > 61 > 0.0045644220010861635 > 49.202083895144725 > 1 > 0 > 0 > 0 > 4-fluoro-N-methyl-N-{1-[4-(1-methyl-1H-pyrazol-5-yl)phthalazin-1-yl]piperidin-4-yl}-2-(trifluoromethyl)benzamide > 4.55 > 3.9771437726666696 > -5.19 > 0 > 0 > 5 > 0 > 3.6788121505165225 > 67.15 > 145.0847 > 5 > 0 > 3.30e-03 g/l > tetrahydrofolic acid > 0 $$$$