4161
  -OEChem-12031918343D

 15 15  0     0  0  0  0  0  0999 V2000
    2.6799    1.4148    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -2.6731   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    1.3039   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -0.7538    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    0.6920   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -0.6490    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    1.5663    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1550    0.5457   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -1.4468    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    2.3171   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -1.1886    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376    2.2069    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.9823    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    2.2065   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.6550   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13644

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HWGBHCRJGXAGEU-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=CC(=O)NC(=S)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)

> <INCHI_KEY>
HWGBHCRJGXAGEU-UHFFFAOYSA-N

> <FORMULA>
C5H6N2OS

> <MOLECULAR_WEIGHT>
142.18

> <EXACT_MASS>
142.020083995

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.761603359563752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.23665129433333332

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.925975711424712

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.09147526042154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2052023208166225

> <JCHEM_POLAR_SURFACE_AREA>
41.129999999999995

> <JCHEM_REFRACTIVITY>
39.7793

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$