10450114 -OEChem-10051720573D 44 45 0 1 0 0 0 0 0999 V2000 -4.0999 1.7383 -0.1816 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1808 -2.8820 -0.3932 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 -2.9538 0.3557 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 1.9259 -1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 -1.1329 -2.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 0.7291 0.6337 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -2.0930 -0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 3.0190 1.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5553 0.1390 -0.2028 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4561 0.2500 2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8489 -1.1511 2.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 1.8456 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 2.6837 0.2175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4765 1.5087 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -2.1984 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 -1.0656 -0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 1.9449 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2381 1.1264 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 0.6309 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 0.6099 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -0.5330 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -1.7493 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -0.6063 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2348 -1.7861 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3478 -0.2274 0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 0.9310 2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4777 0.2578 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 -1.1442 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 -1.4424 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 2.4470 1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 0.9339 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 3.6167 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 -2.1470 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 -3.1979 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1554 2.6025 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 1.7805 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 2.0404 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1457 0.6756 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 1.4044 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -2.8939 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 3.5905 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 2.1751 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 -0.5233 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0213 -0.6349 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 4 14 2 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 40 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 M END > DB07154 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SWKGZJAAGSVROJ-MWLCHTKSSA-N/SDF?record_type=3d > [H][C@](N)(CC(=O)N1CCCNC(=O)[C@@]1([H])C)CC1=C(F)C=C(F)C(F)=C1 > InChI=1S/C16H20F3N3O2/c1-9-16(24)21-3-2-4-22(9)15(23)7-11(20)5-10-6-13(18)14(19)8-12(10)17/h6,8-9,11H,2-5,7,20H2,1H3,(H,21,24)/t9-,11-/m1/s1 > SWKGZJAAGSVROJ-MWLCHTKSSA-N > C16H20F3N3O2 > 343.3441 > 343.150761514 > 3 > 44 > 0.9838555745007433 > 31.936379496533426 > 1 > 2 > 0 > 1 > (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1,4-diazepan-2-one > 0.74 > 0.5828696966666671 > -3.15 > 0 > 1 > 2 > 1 > 13.621253173730922 > 8.784915290743596 > 75.43 > 82.19919999999999 > 4 > 1 > 2.44e-01 g/l > tetrahydrofolic acid > 0 $$$$