Mrv1572004221606102D          

 27 27  0  0  0  0            999 V2000
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   -1.4289   -2.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
 12  1  1  0  0  0  0
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 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019844

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.C\C(N(CC1=CN=C(C)NC1=N)C=O)=C(\CCO)SSCC1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H/b16-12+;

> <INCHI_KEY>
OPGOLNDOMSBSCW-CLNHMMGSSA-N

> <FORMULA>
C17H27ClN4O3S2

> <MOLECULAR_WEIGHT>
435.0

> <EXACT_MASS>
434.1213108

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.019489186497175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2E)-5-hydroxy-3-{[(oxolan-2-yl)methyl]disulfanyl}pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide hydrochloride

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
-0.8864862436666661

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.898107317825119

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.76308234288419

> <JCHEM_PKA_STRONGEST_BASIC>
2.887420757949545

> <JCHEM_POLAR_SURFACE_AREA>
98.01

> <JCHEM_REFRACTIVITY>
120.31799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
TTFD hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fursultiamine hydrochloride

> <CAS>
2105-43-3

$$$$