5327014
  -OEChem-10051720413D

 39 42  0     1  0  0  0  0  0999 V2000
    3.8759    1.9641    0.4854 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -2.0524   -1.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0892    0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -0.0435   -0.8906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6597   -4.5919   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3187    3.4458    0.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0325    2.2218   -0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    1.1633    1.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4767   -0.1809    0.9736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.8671   -0.1085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    1.2979   -0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -1.7464    0.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    1.5729   -0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737    3.2823   -1.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -0.3086    0.4912 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5000   -0.9647    0.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2380   -0.7663   -0.5817 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0582   -2.2481   -0.6180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5604    1.2311   -0.4738 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0952   -3.4448    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    0.0655   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.9540    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -0.4764    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4641    0.2862    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    2.0249   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093   -0.6021    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   -1.1093    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237   -0.0974   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -2.4583   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    1.8353   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -3.3026    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1105   -3.6237    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649   -2.8632    0.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -5.3410    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550    1.7063   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    4.0485    1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899    2.5978   -0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    3.6182   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    3.9124   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 34  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 24  2  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 25  1  0  0  0  0
 11 35  1  0  0  0  0
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 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
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 14 25  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04757

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H]2O[C@@H](O[C@@H]12)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-2-16(7)9-6-5(3(1-17)22-9)23-11(24-6)25(19,20)21/h2-3,5-6,9,11,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,5-,6-,9-,11+/m1/s1

> <INCHI_KEY>
GKAPYWCOOQBBHV-KXSYMAMXSA-N

> <FORMULA>
C11H14N5O8P

> <MOLECULAR_WEIGHT>
375.2313

> <EXACT_MASS>
375.057998961

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4278695918503899

> <JCHEM_AVERAGE_POLARIZABILITY>
31.865470919885997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3aR,4R,6R,6aR)-4-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-6-(hydroxymethyl)-tetrahydro-2H-furo[3,4-d][1,3]dioxol-2-yl]phosphonic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-1.7620506085616823

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
0.8373704994073766

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.19891961963567456

> <JCHEM_PKA_STRONGEST_BASIC>
7.427109408264173

> <JCHEM_POLAR_SURFACE_AREA>
190.74999999999997

> <JCHEM_REFRACTIVITY>
77.5089

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$