9963057 -OEChem-10061700033D 63 65 0 1 0 0 0 0 0999 V2000 -3.5495 -0.4169 -2.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 0.8993 0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0761 1.2081 1.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3178 3.7335 -0.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 2.8340 -0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -2.2380 -0.9582 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3326 1.8685 -0.2772 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3652 -2.2744 -0.1600 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3446 -3.6165 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -1.1258 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5647 -3.7053 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -1.2458 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -2.4712 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -1.2381 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 -0.1203 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -2.5368 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 -1.1774 -1.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0776 -0.2013 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 -1.4085 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9277 -0.5359 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7914 0.7563 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1185 -1.2374 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 1.3471 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1728 -0.6467 0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0363 0.6455 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6828 2.7314 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2842 0.6810 0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1208 3.8103 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9439 1.8898 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0135 3.0134 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2072 0.7782 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 -2.1900 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 -4.4537 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -3.7313 -1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -1.0992 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -0.1665 -0.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 -3.8573 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -4.5828 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -3.1500 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 -1.4984 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -0.2495 -0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 0.8263 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 -3.4712 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0764 -2.1873 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -1.5086 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 1.3083 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2397 -2.2448 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 -0.2689 -2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0948 -1.2047 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2370 2.8492 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6273 2.8897 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6919 0.5384 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5078 -0.1760 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9941 4.8031 0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1694 3.6817 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8143 0.5756 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 4.4344 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5671 2.6769 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3123 3.7958 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7109 3.4264 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8943 1.1596 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6586 -0.0672 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7793 0.4321 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 48 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 56 1 0 0 0 0 4 28 1 0 0 0 0 4 57 1 0 0 0 0 5 29 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 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 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 45 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 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > DB05590 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OANCEOSLKSTLTA-REWPJTCUSA-N/SDF?record_type=3d > CN(C)C(=O)COC1=CC=C2CC[C@@H](CC2=C1)NC[C@H](O)C1=CC=C(O)C(CCO)=C1 > InChI=1S/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/t20-,23-/m0/s1 > OANCEOSLKSTLTA-REWPJTCUSA-N > C24H32N2O5 > 428.529 > 428.231122138 > 6 > 63 > 48.18874941644092 > 1 > 4 > 0 > 1 > 2-{[(7S)-7-{[(2R)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino}-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N,N-dimethylacetamide > 1.63 > 0.9329159540511408 > -3.84 > 1 > 3 > 1 > 14.264042748138039 > 9.342306951950947 > 10.074525319955475 > 102.26 > 119.93209999999999 > 9 > 1 > 6.26e-02 g/l > bedoradrine > 0 $$$$