7PY
  Mrv0541 02241213182D          

 28 31  0  0  0  0            999 V2000
    3.8260   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115   -0.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826   -0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    1.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1115    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -0.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    0.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744    0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    0.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -0.4645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9913   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -1.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07248

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(NC2=NC=C3C=CN(C3=N2)C2=CC=CC=N2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)

> <INCHI_KEY>
YENZSPIOXMNEFF-UHFFFAOYSA-N

> <FORMULA>
C20H19N5O3

> <MOLECULAR_WEIGHT>
377.3966

> <EXACT_MASS>
377.148789499

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.006197869191200384

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20304767574439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(pyridin-2-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.4200771216666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.660222591291037

> <JCHEM_PKA_STRONGEST_BASIC>
3.9939582833297824

> <JCHEM_POLAR_SURFACE_AREA>
83.32000000000001

> <JCHEM_REFRACTIVITY>
114.73340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07248

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE

$$$$