LIG
  Mrv0541 02231216582D          

 18 21  0  0  0  0            999 V2000
    1.0213   -0.9724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -1.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7819   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -0.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7022   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  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
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03490

> <DATABASE_NAME>
drugbank

> <SMILES>
C1C2=C(C=CC=C2)C2=NNC(=C12)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11N3/c1-2-4-12-11(3-1)9-13-14(17-18-15(12)13)10-5-7-16-8-6-10/h1-8H,9H2,(H,17,18)

> <INCHI_KEY>
NHOACLCXCKJMAK-UHFFFAOYSA-N

> <FORMULA>
C15H11N3

> <MOLECULAR_WEIGHT>
233.2679

> <EXACT_MASS>
233.095297367

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02384609068811904

> <JCHEM_AVERAGE_POLARIZABILITY>
25.681225299771945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2H,4H-indeno[1,2-c]pyrazol-3-yl}pyridine

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.7786077653333336

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.835746409977249

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.48138042759933

> <JCHEM_PKA_STRONGEST_BASIC>
4.9135932834254445

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
71.04560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03490

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02030

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Pyridin-4-Yl-2,4-Dihydro-Indeno[1,2-.C.]Pyrazole

$$$$