71571306
  -OEChem-10051722323D

 33 34  0     0  0  0  0  0  0999 V2000
   -3.7898   -1.3538    2.1948 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8378   -1.4665   -1.3295 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    2.1004   -1.4986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    2.1332    1.9949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5505   -2.9647    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -0.4616   -0.5031 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    0.4411    0.4255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744   -2.9344   -1.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613    0.4327    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    0.4617    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6203   -1.3663   -1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506    1.3016    1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978   -0.4745   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    1.2906   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5112   -0.3555    1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    1.3449    1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    1.3023   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059   -0.3442    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -2.4822   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    0.4848    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852    2.9101   -2.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -0.8032   -1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568   -1.8305   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    1.9953    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -0.9954    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.4435    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    1.9177   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720    0.5029    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -2.5333   -1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -3.6911   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    3.4869   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    3.6357   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841    2.3024   -3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11683

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(Cl)C=C1C1=CC(=O)NC(=S)N1CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12ClN3O3S/c1-20-10-3-2-7(14)4-8(10)9-5-12(19)16-13(21)17(9)6-11(15)18/h2-5H,6H2,1H3,(H2,15,18)(H,16,19,21)

> <INCHI_KEY>
ICYNYWFGIDGBRD-UHFFFAOYSA-N

> <FORMULA>
C13H12ClN3O3S

> <MOLECULAR_WEIGHT>
325.77

> <EXACT_MASS>
325.0287901

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
30.45918190657128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(5-chloro-2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-1-yl]acetamide

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
0.6735732946666666

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.245312628877482

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.008252548824833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2100751691178204

> <JCHEM_POLAR_SURFACE_AREA>
84.66

> <JCHEM_REFRACTIVITY>
83.71479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-(5-chloro-2-methoxyphenyl)-4-oxo-2-sulfanylidene-3H-pyrimidin-1-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$