193962
  -OEChem-10051721293D

 43 45  0     0  0  0  0  0  0999 V2000
    5.3545   -1.0526   -0.0325 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -1.6512   -0.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867    2.6994    0.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5107    0.5030    0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    2.3874    0.0483 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    2.0670    0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1619   -3.5158   -0.0683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239    1.6568    0.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9930   -2.0330   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -2.1952   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411   -2.2472    1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041   -2.5808   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.6330    1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6719   -2.7997   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -1.9654   -2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -2.0735    2.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.3082   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    1.8221    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    2.4828    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    0.1472   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    1.5184    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    3.4221   -0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    1.3297    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365    3.2081   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.1157    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4638    2.0550    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0453   -3.1947   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758    1.8354    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -2.7086   -2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -2.8010    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735   -2.3904   -3.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.8928   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.4428   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -2.5311    3.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -2.5537    2.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -1.0098    2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    3.6707   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1594    4.3242   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6142    0.6033    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5869    3.9493   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.2183    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    1.5139    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    3.0760    0.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  5 21  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 27  3  0  0  0  0
  8 28  3  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 27  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06414

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=CC(C)=C1OC1=C(Br)C(N)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H15BrN6O/c1-11-7-14(10-23)8-12(2)17(11)28-19-16(21)18(24)26-20(27-19)25-15-5-3-13(9-22)4-6-15/h3-8H,1-2H3,(H3,24,25,26,27)

> <INCHI_KEY>
PYGWGZALEOIKDF-UHFFFAOYSA-N

> <FORMULA>
C20H15BrN6O

> <MOLECULAR_WEIGHT>
435.277

> <EXACT_MASS>
434.049071779

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00020891295030102657

> <JCHEM_AVERAGE_POLARIZABILITY>
41.08741525882969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
5.536511323000001

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.91307675872851

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.991133725533844

> <JCHEM_PKA_STRONGEST_BASIC>
3.492846536920332

> <JCHEM_POLAR_SURFACE_AREA>
120.63999999999999

> <JCHEM_REFRACTIVITY>
111.87110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$