5388906 -OEChem-10051721303D 68 72 0 1 0 0 0 0 0999 V2000 6.5659 -0.9627 -3.0049 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -0.8123 -1.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3636 1.7866 2.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 -4.5144 0.5611 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 1.3541 1.5911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -0.8215 0.0287 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1778 0.5331 0.6059 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0215 -2.0486 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 -0.9536 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 0.6317 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 -3.4293 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8292 1.8322 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 -0.4176 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -1.6363 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 0.0926 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 -0.5767 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 1.2440 1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 2.3525 0.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 2.4204 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 -1.7930 1.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 0.2725 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 0.1843 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9221 -1.2672 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 0.8324 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 -4.3185 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -5.8069 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6505 -0.0410 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 3.5336 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 3.6015 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 0.7984 -2.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 4.1580 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3436 0.6421 -2.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 -0.3486 -1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 0.9236 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5601 -0.2434 -1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 0.3935 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 2.4049 3.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 0.4712 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0519 -1.9193 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0716 -2.0621 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 -3.4219 -1.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 -3.6292 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -1.5846 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -2.0322 2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -0.3669 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 1.8785 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 2.0031 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 -2.3161 2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 0.5183 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9522 -1.3996 1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 -3.4983 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -5.2044 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 -4.1394 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -5.8793 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -6.6260 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0799 -5.9746 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6948 -0.1506 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 3.9667 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 4.0846 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 1.3426 -3.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 5.0765 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 1.0548 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6656 -0.8474 -2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 1.4179 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2834 0.4885 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 2.7852 4.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 1.6812 4.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 3.2546 3.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 6 1 0 0 0 0 2 43 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 17 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 12 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 39 1 0 0 0 0 8 40 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 17 2 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 21 2 0 0 0 0 14 20 1 0 0 0 0 14 44 1 0 0 0 0 15 22 2 0 0 0 0 15 45 1 0 0 0 0 16 23 1 0 0 0 0 16 27 2 0 0 0 0 18 28 1 0 0 0 0 18 46 1 0 0 0 0 19 29 2 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 30 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 33 1 0 0 0 0 23 50 1 0 0 0 0 24 34 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 32 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > DB08903 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QUIJNHUBAXPXFS-XLJNKUFUSA-N/SDF?record_type=3d > COC1=NC2=C(C=C(Br)C=C2)C=C1[C@@H](C1=CC=CC=C1)[C@@](O)(CCN(C)C)C1=CC=CC2=C1C=CC=C2 > InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1 > QUIJNHUBAXPXFS-XLJNKUFUSA-N > C32H31BrN2O2 > 555.505 > 554.156890893 > 4 > 68 > 0.9879533360747259 > 57.29096930280779 > 0 > 1 > 0 > 0 > (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol > 6.37 > 7.132617516666667 > -6.46 > 1 > 1 > 5 > 1 > 13.606678891558918 > 8.913742207428536 > 45.59 > 154.02339999999998 > 8 > 0 > 1.93e-04 g/l > biotin > 0 $$$$