214347
  -OEChem-10051721243D

 44 46  0     0  0  0  0  0  0999 V2000
    1.6066   -0.3253   -0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848    0.8121    0.0340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    1.9710    0.0908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    3.2194    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0121   -3.1225   -0.0907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9861   -0.5874   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -0.6710   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.7685    1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -1.1114   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -0.9322   -1.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -1.0295    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9631   -0.4853   -2.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -0.6868    2.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2014   -1.3894   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    0.8790    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5719    2.0619    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    2.0023    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562    0.9133    0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114    3.2123    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    1.1051   -0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.3249    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    0.0589   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506   -1.3711    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2999   -1.1791   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2442   -2.2509   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.9940   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5992   -1.1669    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250   -1.1567   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.5499   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -1.1587   -2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -0.7074   -3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -0.9800    3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    0.3377    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.3607    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622   -0.4501   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4969   -2.0067    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893   -1.9368   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    2.1218    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352    2.8946   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    4.1899    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725    2.0648   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869   -0.5060    1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5971    0.2238   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848   -2.3279    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 39  1  0  0  0  0
  4 17  2  0  0  0  0
  4 19  1  0  0  0  0
  5 25  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
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  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08639

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(C)=C(NC2=NC(NC3=CC=C(C=C3)C#N)=NC=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)

> <INCHI_KEY>
ILAYIAGXTHKHNT-UHFFFAOYSA-N

> <FORMULA>
C20H19N5

> <MOLECULAR_WEIGHT>
329.3984

> <EXACT_MASS>
329.164045633

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.027100131378148026

> <JCHEM_AVERAGE_POLARIZABILITY>
37.134170078762175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(2,4,6-trimethylphenyl)amino]pyrimidin-2-yl}amino)benzonitrile

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
5.599190915000001

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.811043239657625

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.426186724792553

> <JCHEM_PKA_STRONGEST_BASIC>
4.447881458067961

> <JCHEM_POLAR_SURFACE_AREA>
73.63

> <JCHEM_REFRACTIVITY>
100.7994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$