10238
  -OEChem-10051720213D

 41 43  0     1  0  0  0  0  0999 V2000
    2.6474   -1.9724   -0.7313 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.5078    0.2557 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0111    1.5607   -0.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2037    3.8921   -1.0196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    4.2218    1.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    1.9833    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -0.4433   -0.4472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116    0.5861   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.0488    1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -2.6952   -1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -2.5922    0.5306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -1.9513   -1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    0.2933   -0.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -1.4620   -1.1368 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -0.4958    1.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -2.7275    1.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -3.9201    0.6402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364    2.7171   -0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9881    2.9250    0.8489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4234    1.6120   -1.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3030    2.6390    0.1020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4507    2.2349    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6544   -0.6176    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0500   -0.2609   -1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.6976   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -2.7815    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -1.6045    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    2.4698    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    2.1939    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    1.8168   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    3.4961   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    1.3444    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    3.0403    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    3.6847   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2785    4.2758    2.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298    0.2565   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -1.5959    2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710   -3.9628   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -4.6948    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581    1.0320   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -2.1838   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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
  8 40  1  0  0  0  0
 10 41  1  0  0  0  0
 13 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 24  2  0  0  0  0
 14 25  1  0  0  0  0
 15 23  2  0  0  0  0
 15 27  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  2  0  0  0  0
 17 26  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  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 36  1  0  0  0  0
 25 26  2  0  0  0  0
 27 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03708

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
IRLPACMLTUPBCL-KQYNXXCUSA-N

> <FORMULA>
C10H14N5O10PS

> <MOLECULAR_WEIGHT>
427.284

> <EXACT_MASS>
427.019898895

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.99172849018124

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06803193134003

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-5.576313882873517

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.651235988605787

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0922352046315957

> <JCHEM_PKA_STRONGEST_BASIC>
4.923355283399829

> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999994

> <JCHEM_REFRACTIVITY>
84.06029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$