DF1
  Mrv0541 02241213332D          

 27 30  0  0  0  0            999 V2000
   -1.1269    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    1.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.6083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8630    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    2.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -2.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -1.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    1.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 27  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07647

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(O)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1

> <INCHI_KEY>
VBASHTSSQNDDAS-CQSZACIVSA-N

> <FORMULA>
C21H20N4O

> <MOLECULAR_WEIGHT>
344.4097

> <EXACT_MASS>
344.163711282

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6698401990191252

> <JCHEM_AVERAGE_POLARIZABILITY>
37.687953493472584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propan-2-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.5241200216666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.280554115964161

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.276345714523519

> <JCHEM_PKA_STRONGEST_BASIC>
6.309161529065248

> <JCHEM_POLAR_SURFACE_AREA>
73.83

> <JCHEM_REFRACTIVITY>
105.12970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL

$$$$