Mrv1909 09161914472D          

 26 29  0  0  0  0            999 V2000
   -2.1958    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -0.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8614    0.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -1.6614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0524   -2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -2.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -2.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7668   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  2  0  0  0  0
  7  8  2  0  0  0  0
  5  4  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
 14 19  2  0  0  0  0
  4  1  1  0  0  0  0
 16 20  2  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  9 11  1  0  0  0  0
 23 24  2  0  0  0  0
  2  3  1  0  0  0  0
 24 25  1  0  0  0  0
 10 12  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15493

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(CC2=C(NC(=S)NC2=O)C2=CC=CC=C2)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)

> <INCHI_KEY>
RVNSQVIUFZVNAU-UHFFFAOYSA-N

> <FORMULA>
C21H16N2O2S

> <MOLECULAR_WEIGHT>
360.43

> <EXACT_MASS>
360.093248937

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57163812030686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.992317685666667

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.154435043246389

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.962518373268436

> <JCHEM_PKA_STRONGEST_BASIC>
-2.835544614745506

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
107.12750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cambinol

$$$$