87Y
  Mrv0541 02231217472D          

 23 25  0  0  0  0            999 V2000
   -3.0702    0.1175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    1.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    1.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -0.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6002   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -1.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7846   -1.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -0.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  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  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04610

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@]1(CCC2=CC=CC=C2)NC2=C(N=C1CO)C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O2/c1-16(8-7-10-5-3-2-4-6-10)11(9-22)18-12-13(21-16)19-15(17)20-14(12)23/h2-6,22H,7-9H2,1H3,(H4,17,19,20,21,23)/t16-/m0/s1

> <INCHI_KEY>
XMFJTCGUDFSWSW-INIZCTEOSA-N

> <FORMULA>
C16H19N5O2

> <MOLECULAR_WEIGHT>
313.3544

> <EXACT_MASS>
313.153874877

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19184051106351332

> <JCHEM_AVERAGE_POLARIZABILITY>
32.901149786066185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-2-amino-6-(hydroxymethyl)-7-methyl-7-(2-phenylethyl)-3,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.2164953613333336

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.486425483195816

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.62455567984116

> <JCHEM_PKA_STRONGEST_BASIC>
0.707878592677478

> <JCHEM_POLAR_SURFACE_AREA>
112.1

> <JCHEM_REFRACTIVITY>
96.28410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04610

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-dihydro-6-hydroxymethyl-7-methyl-7-[2-phenylethyl]-pterin

$$$$