Mrv1652310111619492D          

 20 19  0  0  0  0            999 V2000
   -3.7418    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -1.2375    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001323

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N)CC1=CC=CC=C1.OC(=O)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N.C6H10O4/c1-8(10)7-9-5-3-2-4-6-9;7-5(8)3-1-2-4-6(9)10/h2-6,8H,7,10H2,1H3;1-4H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
OFCJKOOVFDGTLY-UHFFFAOYSA-N

> <FORMULA>
C15H23NO4

> <MOLECULAR_WEIGHT>
281.352

> <EXACT_MASS>
281.162708225

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
16.17686362823195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylpropan-2-amine; hexanedioic acid

> <ALOGPS_LOGP>
0.13

> <JCHEM_LOGP>
1.8042504816666665

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.01443581771614

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.705200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adderall; adipic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001323

> <NAME>
Amphetamine adipate

> <DRUG_DRUGBANK_ID>
DB00182

> <DRUG_NAME>
Amphetamine

> <CAS_NUMBER>
64770-51-0

> <UNII>
Z58RH02W4M

$$$$