53338808
  -OEChem-10051721093D

 38 42  0     0  0  0  0  0  0999 V2000
    3.1874    0.4669    0.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -0.8608    0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    1.5248   -1.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    1.8758   -0.7416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.9457   -1.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    1.3540    0.2848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445   -0.0008    2.1330 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775    0.3632   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    1.2373    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.9067   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    0.7593   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -2.1818   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    2.6543    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409    0.3544    0.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    0.7987    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    1.0542    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    1.5732   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    3.2086    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    2.3911    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    0.6996    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1825   -2.5002   -1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892   -3.0972    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -3.7339   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -4.3308    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -4.6492   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031   -0.2535    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.2830    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976    0.3896    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4895    4.2861    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5219    2.8785    0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1113   -1.8033   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463   -2.8655    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6472    2.4280   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -3.9823   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -5.0432    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8802   -5.6097   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -0.4862    2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0709   -0.0743    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 32  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07794

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NNC2=C1C=C(N=N2)C1=C2C=CC=CN2N=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)

> <INCHI_KEY>
XVECMUKVOMUNLE-UHFFFAOYSA-N

> <FORMULA>
C18H13N7

> <MOLECULAR_WEIGHT>
327.3427

> <EXACT_MASS>
327.123243451

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00012102735477130007

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93358070025487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-1H-pyrazolo[3,4-c]pyridazin-3-amine

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.8279474930000004

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.76911081248338

> <JCHEM_PKA_STRONGEST_BASIC>
3.089077116952043

> <JCHEM_POLAR_SURFACE_AREA>
97.77999999999999

> <JCHEM_REFRACTIVITY>
108.19430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$