PHM Mrv0541 02231216432D 12 12 0 0 0 0 999 V2000 -2.6380 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 0.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 -0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 -1.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 M END > DB03149 > drugbank > CC(=O)C(N)CC1=CC=CC=C1 > InChI=1S/C10H13NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3 > InChIKey=RTUDQBPZFFIRAD-UHFFFAOYSA-N > 2 > 18.28390360902278 > 1 > 1 > 163.099714043 > 0 > C10H13NO > 1 > 3-amino-4-phenylbutan-2-one > 0.70 > 1.4072405756666666 > -2.18 > 163.2163 > 0 > 1 > 1 > 17.644929016583678 > 7.709437705783933 > 43.09 > 48.667400000000015 > 3 > 1 > 1.07e+00 g/l > 3-amino-4-phenylbutan-2-one > 0 > DB03149 > experimental > Phenylalanylmethane $$$$