216456
  -OEChem-10061700063D

 34 37  0     0  0  0  0  0  0999 V2000
    2.8750   -2.0467    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151   -0.3079    0.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.9334    0.5085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.4414   -0.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867    1.0878   -0.7214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    1.7579    0.2092 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945   -1.1493   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -0.7642   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943   -0.4048    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    0.1069   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.8580    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782   -2.0324   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510   -0.8625    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -2.8371   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1737    0.1651    1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    0.8736   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    0.0758    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -0.1732    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775    0.9985    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    1.6753   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9113    0.7301    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4050    1.9449   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    1.8120   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.7382    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -2.4867   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -3.8756   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626   -0.4176    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4215    0.8554   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0649   -1.0146    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437    1.0798    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    2.2927   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    0.5923    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    2.7718   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    2.5289   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 22  2  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06529

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(C1=C2N=CC=C(N2N=C1)C1=CC=NC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11N5O/c23-16(14-3-1-2-7-19-14)13-11-21-22-15(6-10-20-17(13)22)12-4-8-18-9-5-12/h1-11H

> <INCHI_KEY>
OQJFBUOFGHPMSR-UHFFFAOYSA-N

> <FORMULA>
C17H11N5O

> <MOLECULAR_WEIGHT>
301.309

> <EXACT_MASS>
301.096359994

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.994397974134973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(pyridine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyridine

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.6300576156666668

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.497737430011213

> <JCHEM_POLAR_SURFACE_AREA>
73.04

> <JCHEM_REFRACTIVITY>
94.67699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ocinaplon

> <JCHEM_VEBER_RULE>
0

$$$$