Mrv1718012151818472D          

 29 27  0  0  0  0            999 V2000
   -6.7470   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7484   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3191   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0343    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    0.0025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1802    0.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4618   -0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540    1.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3224    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    0.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -0.1034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    0.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339   -0.0306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7484   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4  5  1  0  0  0  0
 10 12  2  0  0  0  0
  1  2  2  0  0  0  0
  8 13  1  1  0  0  0
  5  6  2  0  0  0  0
 11 14  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
  6  1  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5  7  1  0  0  0  0
 16 17  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002824

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O.2CH4O3S/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16;2*1-5(2,3)4/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19);2*1H3,(H,2,3,4)/t12-,14-;;/m0../s1

> <INCHI_KEY>
CETWSOHVEGTIBR-FORAGAHYSA-N

> <FORMULA>
C17H33N3O7S2

> <MOLECULAR_WEIGHT>
455.59

> <EXACT_MASS>
455.175992763

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
31.282556387548688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide; bis(methanesulfonic acid)

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.135830796

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.885676132636707

> <JCHEM_PKA_STRONGEST_BASIC>
10.21284535333755

> <JCHEM_POLAR_SURFACE_AREA>
81.14

> <JCHEM_REFRACTIVITY>
78.31479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lisdexamfetamine; bis(methanesulfonic acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002824

> <NAME>
Lisdexamfetamine dimesylate

> <DRUG_DRUGBANK_ID>
DB01255

> <DRUG_NAME>
Lisdexamfetamine

> <CAS_NUMBER>
608137-33-3

> <UNII>
SJT761GEGS

$$$$