H24
  Mrv0541 02241213422D          

 24 26  0  0  0  0            999 V2000
   40.5612   28.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8467   27.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8467   26.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5612   26.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5612   25.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8467   25.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1322   25.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1322   26.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4178   25.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4178   24.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7033   24.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9888   24.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9888   25.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2743   25.6755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   36.8046   26.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9922   24.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1797   24.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8975   23.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6494   25.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8369   25.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9316   26.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4013   26.7962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.7440   26.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.7033   25.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 24  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07874

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1)C1=CC(=CC=C1)[C@]1(C)CC(=O)N(C)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)/t19-/m0/s1

> <INCHI_KEY>
LQOCXPOKEPYGTJ-IBGZPJMESA-N

> <FORMULA>
C19H21N3O2

> <MOLECULAR_WEIGHT>
323.3889

> <EXACT_MASS>
323.163376931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.27672144912873564

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0181438161824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-2-amino-6-{3'-methoxy-[1,1'-biphenyl]-3-yl}-3,6-dimethyl-3,4,5,6-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.634667466333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.22614248787622

> <JCHEM_PKA_STRONGEST_BASIC>
6.5827373756492555

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
93.3418

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07874

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one

$$$$