AP6
  Mrv0541 02231216332D          

 19 21  0  0  0  0            999 V2000
   -1.6599    1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3743    0.1013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.3112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4835    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309    1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835   -0.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 10 19  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02911

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CNC2=C(N1)C(N)=NC(N)=N2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N6/c13-10-9-11(18-12(14)17-10)15-6-8(16-9)7-4-2-1-3-5-7/h1-5,8,16H,6H2,(H5,13,14,15,17,18)/t8-/m0/s1

> <INCHI_KEY>
VEKRIXRQADJFAG-QMMMGPOBSA-N

> <FORMULA>
C12H14N6

> <MOLECULAR_WEIGHT>
242.2798

> <EXACT_MASS>
242.127994478

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9054701094534761

> <JCHEM_AVERAGE_POLARIZABILITY>
25.39494810152083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6-phenyl-5,6,7,8-tetrahydropteridine-2,4-diamine

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.8178561286666666

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.67014426022517

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30265381361556

> <JCHEM_PKA_STRONGEST_BASIC>
6.981290079946446

> <JCHEM_POLAR_SURFACE_AREA>
101.88

> <JCHEM_REFRACTIVITY>
75.39750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02911

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00536

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,4-Diamino-6-Phenyl-5,6,7,8,-Tetrahydropteridine

$$$$