Mrv1572004221605282D          

 24 21  0  0  1  0            999 V2000
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    4.6441    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2151    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0717    1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
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 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  5  1  0  0  0  0
  9 13  1  6  0  0  0
 14  6  1  0  0  0  0
 10 14  1  6  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
  9 23  1  6  0  0  0
 10 24  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001533

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.[H][C@@](CS)(NCCN[C@@]([H])(CS)C(=O)OCC)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O4S2.2ClH/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2;;/h9-10,13-14,19-20H,3-8H2,1-2H3;2*1H/t9-,10-;;/m0../s1

> <INCHI_KEY>
HKASNZKRIQURIX-BZDVOYDHSA-N

> <FORMULA>
C12H26Cl2N2O4S2

> <MOLECULAR_WEIGHT>
397.37

> <EXACT_MASS>
396.0711051

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.143860145196676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2R)-2-[(2-{[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino}ethyl)amino]-3-sulfanylpropanoate dihydrochloride

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.6387211746666658

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.25660695179505

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.654574718227979

> <JCHEM_PKA_STRONGEST_BASIC>
5.761209157378915

> <JCHEM_POLAR_SURFACE_AREA>
76.66

> <JCHEM_REFRACTIVITY>
83.06280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2R)-2-[(2-{[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino}ethyl)amino]-3-sulfanylpropanoate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001533

> <NAME>
Bicisate dihydrochloride

> <DRUG_DRUGBANK_ID>
DB11164

> <DRUG_NAME>
Bicisate

> <CAS_NUMBER>
14344-58-2

> <UNII>
B005P07V07

$$$$