218
  -OEChem-10191719373D

 23 24  0     0  0  0  0  0  0999 V2000
   -4.0794   -0.4845   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8217   -2.5854    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    1.9202    0.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.2601   -0.0743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -0.7721    0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.9960   -0.0533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    0.7588   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.6229    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    0.9573    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    0.1246    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -0.3390    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.3443    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -1.4022    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    0.2795   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    2.0174   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    2.0846    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315    2.8870    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    2.2426   -0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1864    0.3903    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -1.3100    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    1.7539   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    0.1298   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -0.7836   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02119

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=C(CO)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)

> <INCHI_KEY>
CQQNNQTXUGLUEV-UHFFFAOYSA-N

> <FORMULA>
C7H9N5O2

> <MOLECULAR_WEIGHT>
195.1787

> <EXACT_MASS>
195.075624557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19169848268324682

> <JCHEM_AVERAGE_POLARIZABILITY>
18.400015811514606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.8859297996666662

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.502051740123681

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.624953964994514

> <JCHEM_PKA_STRONGEST_BASIC>
0.5495202165021469

> <JCHEM_POLAR_SURFACE_AREA>
112.1

> <JCHEM_REFRACTIVITY>
57.856899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$