58853307 -OEChem-10192318273D 65 69 0 1 0 0 0 0 0999 V2000 7.2517 0.7698 2.3306 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 0.9901 1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9917 -0.2899 -2.7972 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 3.7024 1.4109 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1603 0.0707 -2.0805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 0.7579 0.5657 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0799 -0.4538 -0.1353 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6263 2.0738 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 0.4651 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3976 -0.2104 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 -1.8337 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 3.2492 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 0.2483 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 0.4160 2.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 -0.0525 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 -0.1408 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 -0.0224 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -1.9384 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 -2.9831 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1935 0.1499 2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 0.2940 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6718 0.1684 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 -0.0681 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 0.2236 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3604 -0.2393 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7398 -3.1927 2.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -4.2375 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 0.0760 -2.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 -4.3423 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 4.8160 1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -0.1901 -2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6307 0.3320 1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 0.4431 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 0.5500 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 0.6057 -0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 -0.2070 -4.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -0.6246 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6259 1.9223 -1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3941 2.4343 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 4.0769 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 2.9914 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5522 1.5295 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 0.5902 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0124 -0.1263 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 -1.1007 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -2.9191 -1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 3.9899 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 0.1144 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 0.5187 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 -0.2739 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4197 -0.4487 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 -3.2762 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3629 -5.1326 -0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 0.1205 -3.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8195 -5.3190 2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 5.1314 2.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 5.6770 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 4.5241 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4969 -0.3581 -3.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 0.2877 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 0.4908 -2.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 0.7750 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 -0.3446 -4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -1.0019 -4.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 0.7789 -4.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 6 1 0 0 0 0 2 42 1 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 4 47 1 0 0 0 0 5 16 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 37 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 22 2 0 0 0 0 15 44 1 0 0 0 0 17 23 1 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 18 45 1 0 0 0 0 19 27 2 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 28 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 50 1 0 0 0 0 24 33 1 0 0 0 0 25 31 1 0 0 0 0 25 51 1 0 0 0 0 26 29 2 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > DBMET03738 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GOBOQBZOZDRXCQ-BVRKHOPBSA-N/SDF?record_type=3d > CNCC[C@](O)([C@H](C1=CC=CC=C1)C1=CC2=C(C=CC(Br)=C2)N=C1OC)C1=CC=CC2=C1C=CC=C2 > InChI=1S/C31H29BrN2O2/c1-33-18-17-31(35,27-14-8-12-21-9-6-7-13-25(21)27)29(22-10-4-3-5-11-22)26-20-23-19-24(32)15-16-28(23)34-30(26)36-2/h3-16,19-20,29,33,35H,17-18H2,1-2H3/t29-,31-/m1/s1 > GOBOQBZOZDRXCQ-BVRKHOPBSA-N > C31H29BrN2O2 > 541.489 > 540.141241 > 4 > 65 > 1.9896972124660577 > 55.47881998406621 > 0 > 2 > 0 > 0 > (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(methylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol > 6.7495695793333335 > 1 > 1 > 5 > 1 > 13.607189101433782 > 9.693554732064168 > 54.379999999999995 > 148.7287 > 8 > 0 > N-monodesmethyl bedaquiline > 0 $$$$