11504295 -OEChem-10051722023D 54 56 0 1 0 0 0 0 0999 V2000 1.8585 1.3611 2.8631 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -1.4392 0.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 3.4867 -1.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8900 0.0285 -0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2718 -3.0679 -0.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -0.2507 0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4664 -0.9355 -1.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -0.0604 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -0.3299 0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 0.6555 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 -1.0436 -1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 1.3814 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 0.4751 1.7569 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8654 -0.2344 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6787 0.7480 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 -0.2203 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 0.9832 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 -1.3658 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6965 1.9958 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 0.0544 -0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 2.2704 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 1.2980 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 1.0720 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8984 -1.2772 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7028 -2.2174 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5637 -0.0583 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 -2.1441 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5379 -1.1653 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 0.3748 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -1.3230 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -1.2144 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 0.4542 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 1.7116 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5671 -0.8946 -2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 -0.9130 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -2.0842 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 1.4986 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 1.6531 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6143 2.1267 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7309 -0.5372 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 1.8701 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0306 -2.3201 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 2.7661 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 1.3312 3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 1.5136 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3830 2.0241 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3759 -2.1935 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 -0.7594 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 -3.2629 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3493 -1.9502 1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 4.0343 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5865 -0.9135 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1205 -1.5267 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5294 -1.9356 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 44 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 51 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 27 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 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 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 24 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 45 1 0 0 0 0 23 26 2 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > DB09080 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/COUYJEVMBVSIHV-SFHVURJKSA-N/SDF?record_type=3d > COC1=CC=C(CC(C)(C)NC[C@H](O)C2=C3OCC(=O)NC3=CC(O)=C2)C=C1 > InChI=1S/C21H26N2O5/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26)/t18-/m0/s1 > COUYJEVMBVSIHV-SFHVURJKSA-N > C21H26N2O5 > 386.448 > 386.184171945 > 6 > 54 > 41.343221015312 > 1 > 4 > 0 > 1 > 6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one > 2.02 > 1.1931407006669257 > -3.74 > 1 > 3 > 1 > 11.67152773937834 > 9.216616076182115 > 9.836146773684892 > 100.05000000000001 > 106.9043 > 7 > 1 > 7.03e-02 g/l > 6-hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2,4-dihydro-1,4-benzoxazin-3-one > 0 $$$$