53708
  -OEChem-10051720443D

 29 30  0     0  0  0  0  0  0999 V2000
    5.0099   -0.3248   -0.2383 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852    2.4700    0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -3.0466   -0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106   -1.0837   -0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.8524    0.0112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.2493    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    0.3982    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7932    1.2726    0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    0.8769   -0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7137   -1.8354   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076    1.6061    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    0.7821   -1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180    0.6223    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    0.1475   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826    0.4123   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    0.2526    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -1.9472    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -1.4667   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -1.0258    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    2.5400    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    1.5682    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    1.6562   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.9875   -2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    0.7051    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    0.3354   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    0.0608    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8915   -2.4366    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -2.5776    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6611   -1.8564    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04880

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=CC=C(C=C1)C(=O)C1=C(C)NC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)

> <INCHI_KEY>
ZJKNESGOIKRXQY-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O2S

> <MOLECULAR_WEIGHT>
248.301

> <EXACT_MASS>
248.061948328

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0020790651106708906

> <JCHEM_AVERAGE_POLARIZABILITY>
25.66565945468186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-[4-(methylsulfanyl)benzoyl]-2,3-dihydro-1H-imidazol-2-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.844280216

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.427064232972999

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.681237206471652

> <JCHEM_PKA_STRONGEST_BASIC>
-7.840336315394326

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
70.045

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$