31072
  -OEChem-10051719143D

 22 22  0     0  0  0  0  0  0999 V2000
    0.4686   -2.2751   -0.0017 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -0.2462    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    2.0132   -0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366   -0.3141    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    0.5536    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -0.7191    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    1.5683    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.0586    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298   -1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    0.8675   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -0.0167    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -1.3503    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    2.6105    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    1.5822    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -0.9094    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -0.9141   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -2.2026    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5460    0.5527    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    0.5516   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -1.2120    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   -1.9394   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -1.9382    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00389

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)N1C=CN(C)C1=S

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3

> <INCHI_KEY>
CFOYWRHIYXMDOT-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O2S

> <MOLECULAR_WEIGHT>
186.232

> <EXACT_MASS>
186.046298264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.70613164313538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-methyl-2-sulfanylidene-2,3-dihydro-1H-imidazole-1-carboxylate

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.3485111993333334

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
49.170300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$