445462
  -OEChem-10051720183D

 26 27  0     0  0  0  0  0  0999 V2000
    4.4357   -0.2178    0.3917 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    0.0688    0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -2.5654   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159    0.9954   -0.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5342   -1.4932   -0.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -0.3994    1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.5664   -0.4447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    1.1461    0.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    2.0499   -0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -1.1976    0.1406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834    0.3441    0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.5013   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.2908   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.9920   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    0.2518   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    1.7850   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.4403   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.0365    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.6491   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.0887   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    2.6510   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    2.0838    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0885   -0.3816    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6866    1.3032    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    1.0718   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042   -1.9274   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03592

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=NC=C(COP(O)(O)=O)N=C2C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N5O5P/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-17-18(14,15)16/h1H,2H2,(H2,14,15,16)(H3,8,9,11,12,13)

> <INCHI_KEY>
AJXFJEHKGGCFNM-UHFFFAOYSA-N

> <FORMULA>
C7H8N5O5P

> <MOLECULAR_WEIGHT>
273.1427

> <EXACT_MASS>
273.026304903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.845830388336008

> <JCHEM_AVERAGE_POLARIZABILITY>
22.433957522153907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-1.7674192723333333

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5650558629961795

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5394950361147244

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8099313299058436

> <JCHEM_POLAR_SURFACE_AREA>
160.02

> <JCHEM_REFRACTIVITY>
58.983

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$