Mrv1909 12102016402D          

 19 19  0  0  0  0            999 V2000
   -0.3551   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7850   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551    0.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -1.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7850   -1.0275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7850   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15988

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H](C)[C@H](OC(=O)CCC(C)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO3/c1-11(17)9-10-14(18)19-15(12(2)16-3)13-7-5-4-6-8-13/h4-8,12,15-16H,9-10H2,1-3H3/t12-,15-/m0/s1

> <INCHI_KEY>
SDERVCYTJVOPPI-WFASDCNBSA-N

> <FORMULA>
C15H21NO3

> <MOLECULAR_WEIGHT>
263.337

> <EXACT_MASS>
263.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9909764653398186

> <JCHEM_AVERAGE_POLARIZABILITY>
29.244932309463202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-2-(methylamino)-1-phenylpropyl 4-oxopentanoate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.9134484083333332

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.214518969515446

> <JCHEM_PKA_STRONGEST_BASIC>
9.040686649729452

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
73.28320000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piprinhydrinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15988

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ephedrine levulinate

> <SYNONYMS>
L-Ephedrine levulinate

$$$$