1615 -OEChem-10051719363D 29 30 0 1 0 0 0 0 0999 V2000 2.6863 -1.6006 0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 0.4403 -0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 0.0651 0.3339 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 0.0357 -0.1658 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7600 0.4404 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 0.4759 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 -1.3647 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 -0.6728 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -0.5911 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 1.6665 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 0.5743 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 1.7223 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -0.2511 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8528 -0.9401 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 0.7578 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 -0.2445 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 1.4279 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 -1.6266 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 -2.1320 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -1.4445 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -1.5987 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 1.0001 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4011 2.5573 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 2.6382 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 0.3085 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0656 0.0253 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0999 -1.3230 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 -1.4766 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6526 -0.9838 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 M END > DB01454 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SHXWCVYOXRDMCX-UHFFFAOYSA-N/SDF?record_type=3d > CNC(C)CC1=CC2=C(OCO2)C=C1 > InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3 > SHXWCVYOXRDMCX-UHFFFAOYSA-N > C11H15NO2 > 193.2423 > 193.110278729 > 3 > 29 > 0.9992733702491238 > 21.464771382182825 > 1 > 1 > 0 > 1 > [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)amine > 1.65 > 1.8600643429999997 > -1.78 > 0 > 1 > 2 > 1 > 10.138371138508269 > 30.490000000000002 > 54.246700000000004 > 3 > 1 > 3.22e+00 g/l > biotin > 1 $$$$