64993
  -OEChem-10051721103D

 37 38  0     0  0  0  0  0  0999 V2000
    0.5962   -0.0139   -1.8246 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -2.1186   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    0.2253    0.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058    3.9161    0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -4.1364    0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    0.1736   -0.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221    2.0476    0.7931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.8391   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    2.0820   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -1.1762   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7234    0.7647    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    2.7767    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362    2.9223   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -3.4512   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.0474   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -4.4082    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -0.6794    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689    0.5581   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -0.7057    1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351    0.5317   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -0.1002    1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -1.3186   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -1.3323   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    2.4978    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.8601    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    3.9767   -0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    2.6591   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879   -3.6647   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0983   -3.5625   -1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -5.4499    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122   -4.2662    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -1.1631    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    1.0502   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -1.1988    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    1.0020   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207   -0.1212    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -4.2714   -0.2285 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 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07892

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(SC2=CC=CC=C2)N(COCCO)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)

> <INCHI_KEY>
HDMHBHNRWDNNCD-UHFFFAOYSA-N

> <FORMULA>
C14H16N2O4S

> <MOLECULAR_WEIGHT>
308.353

> <EXACT_MASS>
308.0830777

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0012964896890949194

> <JCHEM_AVERAGE_POLARIZABILITY>
30.585175703311855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5513475600000004

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119127241708412

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.886669998156094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.747247021949682

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
89.35010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$