685814
  -OEChem-10061700313D

 25 26  0     0  0  0  0  0  0999 V2000
    3.1776    2.6677   -0.5146 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -2.3166   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    1.0645    0.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850   -0.0058   -0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5671   -0.0943    1.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -0.1472    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -0.0261    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -1.2977    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3685   -1.2015    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.2114    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    1.1825   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -1.2728   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795   -1.1384   -0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3638    1.2745   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    0.0996   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    0.7550    2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.9756    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    1.9107    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -2.2647    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902   -2.1717    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    2.1331    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    0.0551   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571   -2.0532   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512    2.2385   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422    0.1486   -1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13804

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC(=S)NC(CC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2OS/c14-10-7-9(12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)

> <INCHI_KEY>
PNXBXCRWXNESOV-UHFFFAOYSA-N

> <FORMULA>
C11H10N2OS

> <MOLECULAR_WEIGHT>
218.27

> <EXACT_MASS>
218.051384124

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.267484757334536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.8929776619999996

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.849381821252646

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.086759323489387

> <JCHEM_PKA_STRONGEST_BASIC>
-3.232060546294696

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
64.39829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzylthiouracil

> <JCHEM_VEBER_RULE>
0

$$$$