Mrv1572004221605272D          

 23 23  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
 11  2  1  4  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 21 10  2  0  0  0  0
 22  7  1  0  0  0  0
 23 14  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019136

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCSSC(CCO)=C(C)N(CC1=CN=C(C)NC1=N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)

> <INCHI_KEY>
UDCIYVVYDCXLSX-UHFFFAOYSA-N

> <FORMULA>
C15H24N4O2S2

> <MOLECULAR_WEIGHT>
356.5

> <EXACT_MASS>
356.134068377

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.8054197801416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
-0.19704345633333245

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.898107330281999

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.763082342884136

> <JCHEM_PKA_STRONGEST_BASIC>
2.8874207181497784

> <JCHEM_POLAR_SURFACE_AREA>
88.78

> <JCHEM_REFRACTIVITY>
111.22549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-hydroxy-3-(propyldisulfanyl)pent-2-en-2-yl]-N-[(4-imino-2-methyl-3H-pyrimidin-5-yl)methyl]formamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prosultiamine

> <CAS>
59-58-5

$$$$