Mrv1718011291715222D          

 53 55  0  0  0  0            999 V2000
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    3.4996    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7854   -1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    1.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5899   -1.2455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -1.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5896   -1.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0171   -2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4636    1.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 14  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 32 34  2  0  0  0  0
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 28 36  1  0  0  0  0
  2 37  1  6  0  0  0
  1 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  4 42  1  1  0  0  0
 37 43  1  0  0  0  0
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 46 49  1  0  0  0  0
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 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002588

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.CC1=CC=C(C=C1)S(O)(=O)=O.[H][C@]12C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CCC1=C2C=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H38N2O4.2C7H8O3S/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4;2*1-6-2-4-7(5-3-6)11(8,9)10/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/t17-,19-,20-,23+;;/m1../s1

> <INCHI_KEY>
BXGKAGLZHGYAMW-TZYFFPFWSA-N

> <FORMULA>
C38H54N2O10S2

> <MOLECULAR_WEIGHT>
762.97

> <EXACT_MASS>
762.321988295

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
49.14438774477933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl (2S)-2-amino-3-methylbutanoate; bis(4-methylbenzene-1-sulfonic acid)

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.645750237666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.410449984964263

> <JCHEM_POLAR_SURFACE_AREA>
74.02000000000001

> <JCHEM_REFRACTIVITY>
118.3989

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl (2S)-2-amino-3-methylbutanoate; bis(para-toluene sulfonate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002588

> <NAME>
Valbenazine tosylate

> <DRUG_DRUGBANK_ID>
DB11915

> <DRUG_NAME>
Valbenazine

> <CAS_NUMBER>
1639208-54-0

> <UNII>
5SML1T733B

$$$$