Mrv0541 03191307042D          

 23 23  0  0  0  0            999 V2000
    3.1821    5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    5.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    3.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    2.1803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    2.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    0.1178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    1.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545    1.3553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -0.2947    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545   -1.1197    0.0000 C   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB008429

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11+

> <INCHI_KEY>
WNCAVNGLACHSRZ-SDNWHVSQSA-N

> <FORMULA>
C15H22N4O2S2

> <MOLECULAR_WEIGHT>
354.491

> <EXACT_MASS>
354.118417348

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.755480188415426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.14866769299999988

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.898106717068003

> <JCHEM_PKA_STRONGEST_BASIC>
6.259375270271024

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
102.33859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008429

> <GENERIC_NAME>
Allithiamine

$$$$