Mrv1909 02282022312D          

 20 21  0  0  0  0            999 V2000
    0.3572    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  2  8  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  9  5  1  1  0  0  0
  7  6  1  0  0  0  0
  9 10  1  0  0  0  0
 13  9  1  0  0  0  0
 11 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04331

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C)NC(=S)N[C@H]1C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,20)/t12-/m0/s1

> <INCHI_KEY>
LOBCDGHHHHGHFA-LBPRGKRZSA-N

> <FORMULA>
C14H16N2O3S

> <MOLECULAR_WEIGHT>
292.353

> <EXACT_MASS>
292.088163078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0043315571512368405

> <JCHEM_AVERAGE_POLARIZABILITY>
30.218878783636104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (4S)-4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
1.8266066176666673

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.895198956623267

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.374902935295587

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9689438751201145

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
81.4057

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04331

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02296

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Monastrol

> <SYNONYMS>
(+)-Monastrol; (4S)-Monastrol; (S)-monastrol

$$$$