TNK
  Mrv0541 02241214132D          

 27 29  0  0  0  0            999 V2000
    1.3875   -0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -0.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    0.6886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    1.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    0.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559    1.9261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    3.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    2.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -1.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -1.3739    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
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08634

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=C(CC2=CC=CC=C2)N(COCC2=CC=CC=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)

> <INCHI_KEY>
KSAAUHMSLCPIEX-UHFFFAOYSA-N

> <FORMULA>
C22H24N2O3

> <MOLECULAR_WEIGHT>
364.4376

> <EXACT_MASS>
364.178692644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005851031316668452

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59550950537047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
4.141520945333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.232513384272698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8729143825959667

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
105.27640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08634

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL

$$$$