J4Z
  Mrv0541 02241213472D          

 25 29  0  0  0  0            999 V2000
   -0.2684    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    0.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    1.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.4357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    2.7705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    2.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4118   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  2  1  0  0  0  0
  4 20  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  6 21  2  0  0  0  0
  7  5  1  0  0  0  0
  8 20  2  0  0  0  0
  9  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  2  0  0  0  0
 16  4  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  2  0  0  0  0
 18 19  1  0  0  0  0
 20 10  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08006

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=NC=NN2C(NC2=CC3=CC4=CC=CC=C4C=C3C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3

> <INCHI_KEY>
OXYDLVAOXASTMW-UHFFFAOYSA-N

> <FORMULA>
C20H15N5

> <MOLECULAR_WEIGHT>
325.3666

> <EXACT_MASS>
325.132745505

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.734108963450727e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92675766387927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(anthracen-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.852093058666667

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.99082952709973

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22157932938108799

> <JCHEM_POLAR_SURFACE_AREA>
55.11

> <JCHEM_REFRACTIVITY>
108.83630000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08006

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

$$$$