123600 -OEChem-12211812493D 38 38 0 1 0 0 0 0 0999 V2000 0.7810 -0.5082 -2.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 -0.3760 1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 2.3351 -0.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 -0.3870 -0.4599 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0256 0.3441 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7189 -0.2163 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -0.9820 -0.8476 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4366 0.1424 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6569 1.8312 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -0.1937 1.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 -0.8145 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 0.4586 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4323 -1.9382 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 0.6126 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 -0.5087 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 -1.7841 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 1.9849 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5901 -0.5833 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 0.8389 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 -1.3785 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 -2.0462 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -0.9169 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1817 0.6818 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 0.5083 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 2.0768 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 2.1937 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 2.4289 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0453 0.1158 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 0.1867 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 -1.2880 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 1.3355 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -2.9364 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.5831 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 -2.6618 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 2.0820 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3186 2.7150 0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 0.4740 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 3.2386 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 33 1 0 0 0 0 2 15 1 0 0 0 0 2 37 1 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > DB13139 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NDAUXUAQIAJITI-LBPRGKRZSA-N/SDF?record_type=3d > CC(C)(C)NC[C@H](O)C1=CC(CO)=C(O)C=C1 > InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/t12-/m0/s1 > NDAUXUAQIAJITI-LBPRGKRZSA-N > C13H21NO3 > 239.3107 > 239.152143543 > 4 > 38 > 26.866307645499337 > 1 > 4 > 0 > 1 > 4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol > 0.44 > 0.3444161509994905 > -2.05 > 0 > 1 > 1 > 14.17970015088174 > 10.121162873207071 > 9.403548944560061 > 72.72 > 67.87090000000002 > 5 > 1 > 2.15e+00 g/l > ventolin > 0 $$$$