11291932 -OEChem-10051721133D 49 52 0 0 0 0 0 0 0999 V2000 -3.7366 -2.4899 -1.0301 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 -0.1634 1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 2.8585 0.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 0.8651 -0.5875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 2.7920 -0.2095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6452 0.1861 2.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2103 1.4000 1.9261 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 1.9878 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 3.2213 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 0.9690 -1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 3.6952 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 1.7195 -1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 -0.1325 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 -1.2418 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0628 -2.1933 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -2.0908 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -1.1407 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -0.7592 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5462 -2.3866 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7803 -0.5808 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -3.3425 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -3.4392 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 0.6761 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -1.6053 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 1.7398 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1953 0.9208 -1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -1.3624 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -0.1028 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9366 1.6862 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3958 2.2245 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2668 3.0164 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 4.0383 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5435 1.4727 -2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 -0.0311 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 3.8854 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8813 4.6631 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 1.0032 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 2.1142 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 3.3271 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -2.2108 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9369 -2.9085 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -0.2464 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 -4.1708 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -4.3339 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 -2.5973 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6493 1.8954 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 2.0909 2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 -2.1567 -2.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 0.0812 -2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 25 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 18 2 0 0 0 0 7 25 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > DB08058 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HGEPGGJUGUMFHT-UHFFFAOYSA-N/SDF?record_type=3d > FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCCNCC1 > InChI=1S/C21H21FN4O2/c22-18-7-6-14(12-17(18)21(28)26-10-3-8-23-9-11-26)13-19-15-4-1-2-5-16(15)20(27)25-24-19/h1-2,4-7,12,23H,3,8-11,13H2,(H,25,27) > HGEPGGJUGUMFHT-UHFFFAOYSA-N > C21H21FN4O2 > 380.4154 > 380.164854141 > 4 > 49 > 0.9747102491758243 > 38.80722982982598 > 1 > 2 > 0 > 1 > 4-{[3-(1,4-diazepane-1-carbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one > 1.69 > 1.4434291973260338 > -3.81 > 0 > 1 > 4 > 1 > 9.982050598742669 > 8.605530184740577 > 73.80000000000001 > 105.4272 > 3 > 1 > 5.85e-02 g/l > tetrahydrofolic acid > 0 $$$$