HBY
  Mrv0541 02241213432D          

 23 24  0  0  0  0            999 V2000
   -0.7727   -0.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -1.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7727    1.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    2.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7997    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.2997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -1.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2016   -0.7122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -1.0041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  6  0  0  0
  1 16  1  0  0  0  0
  1 23  1  1  0  0  0
  2 17  1  0  0  0  0
  2 21  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
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 14 22  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07885

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CSC)N(C(=O)OC(C)C)C2=C(NC1=S)C=CC(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O3S2/c1-9(2)20-15(18)17-12-7-10(19-3)5-6-11(12)16-14(21)13(17)8-22-4/h5-7,9,13H,8H2,1-4H3,(H,16,21)/t13-/m0/s1

> <INCHI_KEY>
GWKIPRVERALPRD-ZDUSSCGKSA-N

> <FORMULA>
C15H20N2O3S2

> <MOLECULAR_WEIGHT>
340.461

> <EXACT_MASS>
340.091533896

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04625791915960456

> <JCHEM_AVERAGE_POLARIZABILITY>
35.614152538332355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2S)-7-methoxy-2-[(methylsulfanyl)methyl]-3-sulfanylidene-1,2,3,4-tetrahydroquinoxaline-1-carboxylate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.143259497666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3142448508496

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8888369190280256

> <JCHEM_POLAR_SURFACE_AREA>
50.80000000000001

> <JCHEM_REFRACTIVITY>
94.4571

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07885

> <SECONDARY_ACCESSION_NUMBERS>
DB13079

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Talviraline

> <SYNONYMS>
Isopropyl (2S)-3,4-dihydro-7-methoxy-2-((methylthio)methyl)-3-thioxo-1(2H)-quinoxalinecarboxylate; Talviraline

$$$$