Mrv1652310111619542D          

 25 24  0  0  0  0            999 V2000
   -2.6075    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -2.6812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -2.6812    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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001205

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)

> <INCHI_KEY>
PYHRZPFZZDCOPH-UHFFFAOYSA-N

> <FORMULA>
C18H28N2O4S

> <MOLECULAR_WEIGHT>
368.49

> <EXACT_MASS>
368.176978564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
16.17686362823195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(1-phenylpropan-2-amine); sulfuric acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.8042504816666665

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.01443581771614

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.705200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(adderall); sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001205

> <NAME>
Amphetamine sulfate

> <DRUG_DRUGBANK_ID>
DB00182

> <DRUG_NAME>
Amphetamine

> <CAS_NUMBER>
60-13-9

> <UNII>
6DPV8NK46S

$$$$