60172
  -OEChem-10061700343D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.4830   -0.8408   -0.2498 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039    1.0123    0.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927   -1.5867   -1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -0.9691   -1.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660   -1.3397    1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    1.6426    0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    1.1264   -1.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620   -0.4669    1.4141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420   -2.1307    0.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -1.6515   -1.1549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    2.4459    0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3415    2.3556    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    0.3470    0.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614    0.0400   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    2.0764   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0644    0.8824   -0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -1.2539   -0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3358   -1.6892    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622    2.0861    1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669    3.4808    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611    2.9995    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2529    2.6925   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    3.0815   -1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    1.5047    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    1.1701   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -2.4175    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2688   -2.5971   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121   -0.9990   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012   -2.5663   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3075   -1.8360   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13868

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=CN(CCOCP(O)(O)=O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)

> <INCHI_KEY>
SUPKOOSCJHTBAH-UHFFFAOYSA-N

> <FORMULA>
C8H12N5O4P

> <MOLECULAR_WEIGHT>
273.1857

> <EXACT_MASS>
273.062690409

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.193953480727325

> <JCHEM_AVERAGE_POLARIZABILITY>
23.56193566872306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-(6-amino-9H-purin-9-yl)ethoxy]methyl}phosphonic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-3.854568305898385

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9053720874273745

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.350667049017141

> <JCHEM_PKA_STRONGEST_BASIC>
3.7519374065138797

> <JCHEM_POLAR_SURFACE_AREA>
136.38

> <JCHEM_REFRACTIVITY>
63.1162

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$