Mrv1652310111619532D          

 30 28  0  0  0  0            999 V2000
   -2.3058    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9091   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058   -2.7958    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  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001501

> <DATABASE_NAME>
drugbank

> <SMILES>
O.N[C@@H](CC(O)=O)C(O)=O.CC(N)CC1=CC=CC=C1.CC(N)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C9H13N.C4H7NO4.H2O/c2*1-8(10)7-9-5-3-2-4-6-9;5-2(4(8)9)1-3(6)7;/h2*2-6,8H,7,10H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);1H2/t;;2-;/m..0./s1

> <INCHI_KEY>
DAWXRFCLWKUCNS-MNTSKLTCSA-N

> <FORMULA>
C22H35N3O5

> <MOLECULAR_WEIGHT>
421.538

> <EXACT_MASS>
421.257671239

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
16.17686362823195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-aminobutanedioic acid bis(1-phenylpropan-2-amine) hydrate

> <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>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartic acid bis(adderall) hydrate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001501

> <NAME>
Amphetamine aspartate monohydrate

> <DRUG_DRUGBANK_ID>
DB00182

> <DRUG_NAME>
Amphetamine

> <CAS_NUMBER>
851591-76-9

> <UNII>
O1ZPV620O4

$$$$