65253
  -OEChem-12152015023D

 28 29  0     1  0  0  0  0  0999 V2000
   -4.9099    0.2939   -0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806   -0.3373    1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    2.5120    0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914   -2.0638   -0.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839    0.4877    0.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -1.1292   -0.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    1.1603    0.0786 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -0.3630   -0.3744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -1.9481   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -0.5155    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.9987   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    0.2245    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -0.2271    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5534    0.1381   -0.7567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7987    1.3953    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -0.0524   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    1.4233   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -2.5767    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487   -2.2708   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -2.9710   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -0.6931   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -2.0597   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0613    1.3041   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    1.7391   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    2.2398   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717    1.0779    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809   -1.3121   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6042    0.3499   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16326

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](O)C(=O)C1=NC2=C(NC1)NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1

> <INCHI_KEY>
VPVOXUSPXFPWBN-VKHMYHEASA-N

> <FORMULA>
C9H11N5O3

> <MOLECULAR_WEIGHT>
237.219

> <EXACT_MASS>
237.086189234

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002630526632184742

> <JCHEM_AVERAGE_POLARIZABILITY>
22.412824557513463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-[(2S)-2-hydroxypropanoyl]-1,4,7,8-tetrahydropteridin-4-one

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.3689492123333329

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.265599470274195

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.518513330579493

> <JCHEM_PKA_STRONGEST_BASIC>
3.420747919332027

> <JCHEM_POLAR_SURFACE_AREA>
129.17

> <JCHEM_REFRACTIVITY>
67.49679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

$$$$