GCA
  Mrv0541 02241213402D          

 24 25  0  0  0  0            999 V2000
   -0.6898   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    2.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    0.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    1.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -0.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
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 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07820

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCN1C(=O)NC(=O)C(C(C)C)=C1CC1=CC(C)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)

> <INCHI_KEY>
NVGVZWUORYLPAL-UHFFFAOYSA-N

> <FORMULA>
C19H26N2O3

> <MOLECULAR_WEIGHT>
330.4213

> <EXACT_MASS>
330.194342708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005850674453044632

> <JCHEM_AVERAGE_POLARIZABILITY>
37.215721916679655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.8006985613333324

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.232539888487366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8589792572373454

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
95.4948

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07820

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL

$$$$