N22
  Mrv0541 02241213572D          

 23 24  0  0  0  0            999 V2000
    1.0065    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354   -1.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -2.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -2.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -2.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    2.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    1.0958    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  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08234

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=NC(N)=NC(N)=C1C#CCC1=CC(OC)=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)

> <INCHI_KEY>
NNFDQABYXZBKRK-UHFFFAOYSA-N

> <FORMULA>
C17H20N4O2

> <MOLECULAR_WEIGHT>
312.3663

> <EXACT_MASS>
312.158625904

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9290392742660177

> <JCHEM_AVERAGE_POLARIZABILITY>
33.83338835072108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.7473286063333324

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.59897449976686

> <JCHEM_PKA_STRONGEST_BASIC>
7.121760711358394

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
89.8965

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

$$$$