445987 -OEChem-10051721213D 47 49 0 1 0 0 0 0 0999 V2000 7.1146 -3.7086 -0.0927 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 1.5914 -0.9974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 2.4205 0.8404 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7637 -0.4853 0.8516 N 0 0 1 0 0 0 0 0 0 0 0 0 -6.7005 -1.3011 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9060 -2.5610 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4052 -2.6124 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 0.7169 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1448 -0.1359 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 0.3809 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8297 0.7365 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 0.3892 -0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 1.5468 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 1.4555 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 0.3574 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 2.6910 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7263 0.3115 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 2.6452 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 1.4068 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 0.1615 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 -0.0773 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 -0.6968 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0078 -1.2406 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 -1.8600 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 -2.1320 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 -0.7291 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 -2.8758 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -2.8157 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8721 -2.9045 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9047 -2.9943 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 1.2813 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3248 1.3820 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7464 -1.0300 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1797 0.4589 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6274 0.4377 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 -0.1832 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 1.2991 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 -0.1950 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -0.2187 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -0.5468 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2592 3.6191 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -0.6330 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 3.5502 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 0.6141 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -0.4886 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 -1.4376 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4478 -2.5442 2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 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 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 M END > DB08458 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JAZMZJDLZUDIDG-NSCUHMNNSA-N/SDF?record_type=3d > CN(C\C=C\COC1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1)C1CC1 > InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+ > JAZMZJDLZUDIDG-NSCUHMNNSA-N > C21H22BrNO2 > 400.309 > 399.0833916 > 3 > 47 > 0.9895724729874938 > 41.07930021290523 > 1 > 0 > 0 > 1 > N-[(2E)-4-[4-(4-bromobenzoyl)phenoxy]but-2-en-1-yl]-N-methylcyclopropanamine > 5.38 > 5.0551049453333325 > -5.65 > 1 > 1 > 3 > 1 > 8.977266282372563 > 29.540000000000003 > 106.26840000000003 > 8 > 0 > 8.96e-04 g/l > biotin > 1 $$$$