Mrv1909 08212017222D          

 27 25  0  0  0  0            999 V2000
   -1.7887    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063    0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -0.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.7430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    0.3313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953   -0.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994    0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174    1.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -1.9122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416   -1.2830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10  1  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 15  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003013

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.Cl.CC1=NC=C(CSSCC2=C(CO)C(O)=C(C)N=C2)C(CO)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O4S2.2ClH.H2O/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20;;;/h3-4,19-22H,5-8H2,1-2H3;2*1H;1H2

> <INCHI_KEY>
VFEKMAOUJHONFD-UHFFFAOYSA-N

> <FORMULA>
C16H24Cl2N2O5S2

> <MOLECULAR_WEIGHT>
459.4

> <EXACT_MASS>
458.0503696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.11160160239040055

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60600464803491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[({[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl}disulfanyl)methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol hydrate dihydrochloride

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.4331187373333336

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.773360567399932

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.136698670508537

> <JCHEM_PKA_STRONGEST_BASIC>
6.0197069773136045

> <JCHEM_POLAR_SURFACE_AREA>
106.70000000000002

> <JCHEM_REFRACTIVITY>
98.77959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003013

> <NAME>
Pyritinol hydrochloride

> <DRUG_DRUGBANK_ID>
DB13084

> <DRUG_NAME>
Pyritinol

> <CAS_NUMBER>
60479-98-3

> <UNII>
0OE436N2Y2

$$$$