10267580
  -OEChem-10051720593D

 39 42  0     0  0  0  0  0  0999 V2000
   -2.3904    0.5141    0.3845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472   -0.1831    0.2469 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    1.4234   -0.0547 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -0.4995   -0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923   -3.1483   -0.4219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501    2.1752    0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    0.8420    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.4236   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    0.1746    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5806    3.2287    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -0.8910    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335    3.7459   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -0.6904    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    4.5406   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142    4.7992   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165   -2.2138    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -1.4779   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -3.1917    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375   -2.8250    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0568   -1.1615    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.4820   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7463   -1.0483   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -2.3745    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884   -2.6807   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490    3.0605    0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    1.1232    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912    3.9751   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599    5.3571   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    5.8204   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -2.5171    0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -4.2376    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176   -3.5788    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -0.5915    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8450   -1.1712   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -1.3442    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -1.5020   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    0.0395   -0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4583   -2.7682    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190   -3.3148   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  1 26  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  1  0  0  0  0
  4 17  2  0  0  0  0
  5 23  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07267

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)

> <INCHI_KEY>
JONFDFIXMPXTRH-UHFFFAOYSA-N

> <FORMULA>
C19H15N5

> <MOLECULAR_WEIGHT>
313.3559

> <EXACT_MASS>
313.132745505

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.13103026543401627

> <JCHEM_AVERAGE_POLARIZABILITY>
34.25271726138357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.832151821

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.025039730876205

> <JCHEM_PKA_STRONGEST_BASIC>
6.178379580464704

> <JCHEM_POLAR_SURFACE_AREA>
63.59

> <JCHEM_REFRACTIVITY>
102.91700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$