11675645 -OEChem-10051721173D 54 57 0 1 0 0 0 0 0999 V2000 3.8617 1.8927 1.2911 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -2.7344 -1.5423 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 0.9132 2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4138 -1.1918 1.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 0.4725 0.9439 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 -4.4634 -1.2805 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 -1.9773 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 -3.2484 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5663 -2.3324 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -4.1386 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3746 -3.2555 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 1.8831 0.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3699 -0.4158 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 0.1109 1.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 0.5181 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 1.7885 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3454 -1.7476 2.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 2.6771 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 0.0396 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 4.0539 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 2.0325 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 0.7573 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 -1.1440 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 4.7859 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 2.7646 -2.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 4.1413 -2.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 -1.6017 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 0.2994 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 -0.8799 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 -1.3848 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 -3.0162 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -3.8399 1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2338 -2.8446 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0869 -1.4194 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -3.6499 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8039 -5.0697 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8518 -2.7279 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -3.5456 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 2.3248 1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -0.9041 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 -1.1383 1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1667 -4.9774 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 2.6624 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2301 -2.8247 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 -1.2793 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3683 -1.5075 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 4.5673 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5201 0.9659 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 -1.7275 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 5.8579 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 2.2636 -3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 4.7114 -2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1704 0.8614 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4942 -1.2365 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 27 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > DB08239 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NKLVBHMAIMEVEH-QFIPXVFZSA-N/SDF?record_type=3d > [H][C@]1(C=C(CN1C(=O)N(C)C1CCNCC1)C1=CC(F)=CC=C1F)C1=CC=CC=C1 > InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1 > NKLVBHMAIMEVEH-QFIPXVFZSA-N > C23H25F2N3O > 397.4609 > 397.196568847 > 2 > 54 > 0.9990653418667776 > 41.74695116528987 > 1 > 1 > 0 > 1 > (2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide > 3.14 > 3.115861958333334 > -4.25 > 0 > 1 > 4 > 1 > 10.028934700888502 > 35.58 > 110.32799999999999 > 3 > 1 > 2.23e-02 g/l > tetrahydrofolic acid > 1 $$$$