LL1
  Mrv0541 02241213522D          

 15 17  0  0  0  0            999 V2000
    0.3767   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -1.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -0.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727    2.0481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    0.6504    0.0000 C   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
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08113

> <DATABASE_NAME>
drugbank

> <SMILES>
N1N=C(C2=C1C=CC=C2)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3/c1-2-4-11-10(3-1)12(15-14-11)9-5-7-13-8-6-9/h1-8H,(H,14,15)

> <INCHI_KEY>
MSRXUUDVRNWSTN-UHFFFAOYSA-N

> <FORMULA>
C12H9N3

> <MOLECULAR_WEIGHT>
195.22

> <EXACT_MASS>
195.079647303

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005918202505416741

> <JCHEM_AVERAGE_POLARIZABILITY>
20.592250185180426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(pyridin-4-yl)-1H-indazole

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.111710949

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.703155065022791

> <JCHEM_PKA_STRONGEST_BASIC>
3.77562344916033

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
58.680400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08113

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-pyridin-4-yl-1H-indazole

$$$$