Mrv1652312081619472D          

 34 33  0  0  1  0            999 V2000
   -0.4287    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2858    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7863    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5008   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0719   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3572   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0717   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0717   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.3625    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  1  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 12 20  1  1  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  1  0  0  0
 21 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001346

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C9H13N.C6H10O8/c2*1-8(10)7-9-5-3-2-4-6-9;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*2-6,8H,7,10H2,1H3;1-4,7-10H,(H,11,12)(H,13,14)/t2*8-;1-,2-,3-,4+/m000/s1

> <INCHI_KEY>
CXFNVDBOUVJOQO-OUDZKKFGSA-N

> <FORMULA>
C24H36N2O8

> <MOLECULAR_WEIGHT>
480.558

> <EXACT_MASS>
480.247166127

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
16.84258298882053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid; bis((2S)-1-phenylpropan-2-amine)

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-3.089469772666667

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.541069050878398

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8286041594909985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7307040369214137

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
38.1384

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(amphetamine); saccharic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001346

> <NAME>
Dextroamphetamine saccharate

> <DRUG_DRUGBANK_ID>
DB01576

> <DRUG_NAME>
Dextroamphetamine

> <CAS_NUMBER>
350708-40-6

> <UNII>
G83415V073

$$$$