9998128
  -OEChem-10051721213D

 43 47  0     0  0  0  0  0  0999 V2000
   -0.6871    1.8431   -0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -0.0158   -0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.2821    0.2561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6951   -0.2643    0.1944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408   -1.0045    1.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -2.6115   -0.3645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    2.2031   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    1.3244   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    1.3418   -0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    0.0014    0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    0.3654   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    1.6167    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    0.4930    0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954    1.6880   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    1.2069   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9419   -0.4616   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    3.5999   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    2.4642    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512   -0.8401    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -1.8898   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    4.4230    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7716    3.8542    0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3500   -2.4548    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -3.9562   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530   -3.8414    0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -4.6138   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -4.7533   -0.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    2.6191   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5067    0.2220    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711    2.3450   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    1.4771   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    4.0756   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    2.0440    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -1.3403    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118   -0.2305   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    5.5023    0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    4.4896    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263   -1.8674    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970   -4.3196    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -5.6963   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -5.3610   -1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -5.4108    0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -4.0998   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  2  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
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  9 13  2  0  0  0  0
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 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08450

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(=N1)C1=NC(NC2=CC=C3NN=CC3=C2)=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)

> <INCHI_KEY>
HNHRWNUXTCATSG-UHFFFAOYSA-N

> <FORMULA>
C21H16N6

> <MOLECULAR_WEIGHT>
352.3919

> <EXACT_MASS>
352.143644542

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000132692533829159

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35065144243224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)quinazolin-4-amine

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.468356335333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.521743592537955

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.081229094882168

> <JCHEM_PKA_STRONGEST_BASIC>
3.084620430772145

> <JCHEM_POLAR_SURFACE_AREA>
79.38000000000001

> <JCHEM_REFRACTIVITY>
115.08900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$