612
  Mrv0541 02241213152D          

 22 23  0  0  0  0            999 V2000
    0.6428   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    0.2416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    1.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    1.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    1.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    2.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    0.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006    1.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5006   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 15 19  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07184

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCN1C(=O)NC(=O)C(C(C)C)=C1SC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)

> <INCHI_KEY>
JKXLRLDPSLZEDD-UHFFFAOYSA-N

> <FORMULA>
C16H26N2O3S

> <MOLECULAR_WEIGHT>
326.454

> <EXACT_MASS>
326.166413398

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013307929715247566

> <JCHEM_AVERAGE_POLARIZABILITY>
35.70743423890882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.5436764383333323

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.875311156444845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.994612664681694

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
98.14339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07184

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione

$$$$