446090
  -OEChem-10051720333D

 43 45  0     1  0  0  0  0  0999 V2000
    4.5261    0.1062   -0.6007 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2754   -2.4218    0.2355 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    1.0711   -0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    3.8312   -0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    0.8789   -0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -1.1153    0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338    1.1027    0.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1601   -0.3144   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755   -3.2697    1.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -3.2661   -0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -2.1254   -0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.2817   -0.0758 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    3.7844    1.6692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -1.6433    0.9550 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9982    0.7128   -1.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5999   -1.0528   -0.5854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366   -2.9349    0.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    2.5331    1.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0976    2.6124    0.4678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    2.0118   -0.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0812    1.4484   -0.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4180    1.3260    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464   -0.0057   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3707   -0.7309    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4044   -1.2026    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -1.7257    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2046    0.1076   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    1.7762    1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9006    2.5517    1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674    2.8055   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    1.7307   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    0.4604    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540    2.0185    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    4.1252    2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    4.4972    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    3.7978   -0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.7499    1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    0.6196   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -3.4384    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751   -3.2941    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    1.8648   -0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -4.0823    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -4.0799   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  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
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  5 22  1  0  0  0  0
  7 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
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 12 23  1  0  0  0  0
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 13 18  1  0  0  0  0
 13 34  1  0  0  0  0
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 19 21  1  0  0  0  0
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 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04366

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6O9P2/c11-5-4(1-23-27(21,22)25-26(18,19)20)24-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1

> <INCHI_KEY>
VKODIDNZKBYXJO-QYYRPYCUSA-N

> <FORMULA>
C10H16N6O9P2

> <MOLECULAR_WEIGHT>
426.2164

> <EXACT_MASS>
426.045399164

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4304630039232065

> <JCHEM_AVERAGE_POLARIZABILITY>
34.848350392958366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2S,3S,4R,5R)-3-amino-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-5.516537641856167

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.222010375144466

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7689973381297586

> <JCHEM_PKA_STRONGEST_BASIC>
9.1931894921665

> <JCHEM_POLAR_SURFACE_AREA>
238.38999999999996

> <JCHEM_REFRACTIVITY>
86.59889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$