444818
  -OEChem-10051720173D

 41 43  0     1  0  0  0  0  0999 V2000
    5.6405   -2.0851   -0.3864 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -1.2073    0.3610 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    0.4590   -0.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    3.6050   -0.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    2.7535    1.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -0.8238   -0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808   -1.1624    0.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -3.0373    0.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7884   -1.4649    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450   -2.7508   -1.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2135   -1.5636   -1.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3735   -2.5888    1.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7187    0.0001    0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    0.5480   -0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422   -1.0655    0.8335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    1.7790   -1.2328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208    0.7607   -0.7865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.4085    0.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6220    1.7962    1.1314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0090    1.3351   -0.5591 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2494    0.9928    0.0055 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1361   -0.1397    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.7840   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363   -0.5743    0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.2262    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.2160   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    1.6839   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6245    2.6687    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    1.1336    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725    1.7589   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.6363   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524   -0.8470    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596    0.2498    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531    3.9256   -0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    2.2758    2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -0.9874    1.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    2.4505   -1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1679   -3.9124    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677   -2.0165    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1293   -1.5960   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3211   -2.8064    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
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 16 23  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03510

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=CN=C3OP(O)(O)=O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
RXRZOKQPANIEDW-KQYNXXCUSA-N

> <FORMULA>
C10H14N4O11P2

> <MOLECULAR_WEIGHT>
428.1859

> <EXACT_MASS>
428.013430334

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.8266539124659773

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75679816472571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-2.5171566256121385

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6477438978319559

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0284810025944557

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4329653548744095

> <JCHEM_POLAR_SURFACE_AREA>
226.80999999999995

> <JCHEM_REFRACTIVITY>
82.22189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$