439912
  -OEChem-10051719573D

 63 66  0     1  0  0  0  0  0999 V2000
   -2.6347    2.8224    0.3992 P   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5667    1.1782   -1.8559 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.5164    1.9921    1.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1021   -0.8206    0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    2.5834   -1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    4.3535    0.8835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256    2.9054    0.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -0.2488   -1.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261   -4.3182    0.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462   -2.6905    2.6274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -3.3747   -0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668    1.9160   -0.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9032    4.3004   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    0.8220   -3.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746    2.3313    1.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8128    1.9820   -2.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891   -4.1851   -0.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.1600    0.1530 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976   -0.7208    0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -1.7214   -0.5399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -3.0347   -0.3247 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -1.7578    0.3423 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    2.5230   -0.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4006    3.8203    0.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6969    1.5518    0.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2235    3.3534    0.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0605   -2.9185    0.2403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0966    3.3615    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -2.5297    1.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1517   -2.5622   -0.9374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9551   -1.0646    1.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7072   -1.1022   -0.8651 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4861   -0.7958    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -0.4510   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -0.6808    2.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653   -1.9354   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -3.1506   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5224   -1.8932    0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694    2.2537   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    4.5848   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    1.5783    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    3.9307    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0269   -2.4084    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618   -3.1967    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0492    2.6984   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -2.7712   -1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272   -0.4021    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0426    5.1564    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4141    0.0784   -0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7447   -4.5182   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -2.1065    2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -3.1569   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02547

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2NC(N)=NC3=O)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1

> <INCHI_KEY>
LQEBEXMHBLQMDB-GDJBGNAASA-N

> <FORMULA>
C16H25N5O15P2

> <MOLECULAR_WEIGHT>
589.3417

> <EXACT_MASS>
589.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999275794437796

> <JCHEM_AVERAGE_POLARIZABILITY>
48.945149108447026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-3.9291843339478487

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.253757997954037

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6548878676110732

> <JCHEM_PKA_STRONGEST_BASIC>
2.458295019938546

> <JCHEM_POLAR_SURFACE_AREA>
307.2

> <JCHEM_REFRACTIVITY>
116.53419999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$