52913813 -OEChem-05201910433D 58 61 0 1 0 0 0 0 0999 V2000 -3.9465 -2.0599 0.6144 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 -5.4602 1.8140 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 1.1881 -0.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5040 2.1230 -0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 3.4091 2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -0.8783 1.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 2.3954 -0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 -2.3015 -1.5647 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5877 0.6140 -0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -0.1093 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7018 3.0785 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 2.0961 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 -0.8982 -1.9445 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5213 0.9283 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 2.2138 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 1.6481 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0134 2.3024 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 1.3624 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4669 -0.4219 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 2.9696 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 0.3012 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 2.7344 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 1.3393 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -0.8188 -3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -0.0281 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -2.7862 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -3.8992 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 -2.1647 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2652 1.6127 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 0.3266 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 -2.6563 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 -4.3909 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4291 -3.7695 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 3.1594 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 4.0917 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 3.0446 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 1.4927 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 -0.4868 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0231 1.2257 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 0.3700 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8927 1.3217 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7699 2.8567 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 -1.2307 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 3.7890 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 1.8985 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -1.2644 -3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -1.3565 -4.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 0.2224 -3.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 -2.8665 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -4.3933 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1647 -1.3146 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4097 -0.0439 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1596 -0.4276 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 1.2474 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 2.5493 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 1.8100 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 1.2621 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 -4.1524 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 22 2 0 0 0 0 6 25 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 49 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 24 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 15 20 2 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 32 1 0 0 0 0 27 50 1 0 0 0 0 28 31 2 0 0 0 0 28 51 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 58 1 0 0 0 0 M END > DB15029 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LMJFJIDLEAWOQJ-CQSZACIVSA-N/SDF?record_type=3d > C[C@@H](NC1=CC(F)=CC(F)=C1)C1=CC(=CC2=C1OC(=CC2=O)N1CCOCC1)C(=O)N(C)C > InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1 > LMJFJIDLEAWOQJ-CQSZACIVSA-N > C24H25F2N3O4 > 457.478 > 457.181312623 > 6 > 58 > 45.49651530407577 > 1 > 1 > 0 > 0 > 8-[(1R)-1-[(3,5-difluorophenyl)amino]ethyl]-N,N-dimethyl-2-(morpholin-4-yl)-4-oxo-4H-chromene-6-carboxamide > 3.42 > 2.9626316626666664 > -4.05 > 0 > 4 > 0 > 17.419477852656467 > 2.162152816659311 > 71.11 > 131.89769999999996 > 5 > 1 > 4.08e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$