460
  Mrv0541 02231217402D          

 22 25  0  0  0  0            999 V2000
    1.5148   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1171   -0.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001    0.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    2.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    2.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    1.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    0.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346    0.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04434

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(=N1)C1=C(CNN1)C1=CC=C2N=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,19,22H,10H2,1H3

> <INCHI_KEY>
YRBHUKMLAGQYHS-UHFFFAOYSA-N

> <FORMULA>
C17H15N5

> <MOLECULAR_WEIGHT>
289.3345

> <EXACT_MASS>
289.132745505

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.002654811967883095

> <JCHEM_AVERAGE_POLARIZABILITY>
31.24447318371523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[5-(6-methylpyridin-2-yl)-2,3-dihydro-1H-pyrazol-4-yl]-1,5-naphthyridine

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.5098111569999997

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.437921211721999

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
105.2454

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04434

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Naphthyridine Inhibitor

$$$$