PY1
  Mrv0541 02231217162D          

 21 24  0  0  0  0            999 V2000
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   -0.2892   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -1.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -1.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738   -0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -0.0426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    1.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  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  1  0  0  0  0
  6 13  2  0  0  0  0
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  7  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03921

> <DATABASE_NAME>
drugbank

> <SMILES>
N1C=C(C(=N1)C1=NC=CC=C1)C1=C2C=CC=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)

> <INCHI_KEY>
IBCXZJCWDGCXQT-UHFFFAOYSA-N

> <FORMULA>
C17H12N4

> <MOLECULAR_WEIGHT>
272.304

> <EXACT_MASS>
272.106196404

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005111722982365305

> <JCHEM_AVERAGE_POLARIZABILITY>
28.69121308371311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.283563411666667

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.328871789817194

> <JCHEM_PKA_STRONGEST_BASIC>
3.7111933116920284

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
81.03820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03921

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline

$$$$