MKC
  Mrv0541 02241213552D          

 22 23  0  0  0  0            999 V2000
    1.0554   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    1.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    2.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -1.1832    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 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08188

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)

> <INCHI_KEY>
MLILORUFDVLTSP-UHFFFAOYSA-N

> <FORMULA>
C17H22N2O3

> <MOLECULAR_WEIGHT>
302.3682

> <EXACT_MASS>
302.16304258

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005850673133248011

> <JCHEM_AVERAGE_POLARIZABILITY>
32.87282496166065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.7738557826666668

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.232539986512974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.858978754776905

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
85.41240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08188

> <SECONDARY_ACCESSION_NUMBERS>
DB12488

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Emivirine

> <SYNONYMS>
1-(ethoxymethyl)-5-(1-methylethyl)-6-(phenylmethyl)pyrimidine-2,4(1H,3H)-dione; 6-benzyl-1-(ethoxymethyl)-5-(1-methylethyl)uracil; Emivirine

> <INTERNATIONAL_BRANDS>
Coactinon

$$$$