314123
  -OEChem-10051720163D

 29 32  0     0  0  0  0  0  0999 V2000
    0.5004    2.1913   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492    2.0407   -0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9207   -0.9437    0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    0.0276   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7527   -1.3433    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    1.0090   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -0.9393    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404    0.4638   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    0.7117   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305   -1.7860    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.0372   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526    0.1494   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6089   -1.2182    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    0.1746    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.1325   -0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    0.8870    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8712   -1.6293   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592    0.3000    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -1.9803   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -1.8104    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    3.1246   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -2.8585    0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    2.1072   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -1.8613    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    0.5816   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -1.7456   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2769    1.8886    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1041   -2.6228   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5147    0.8317    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03490

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NHOACLCXCKJMAK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$