44462678
  -OEChem-10051720343D

 48 50  0     1  0  0  0  0  0999 V2000
    4.0189   -0.1898   -0.9577 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.1076    2.0674    0.7066 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.4314    2.6541    0.3701 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368   -1.2615   -0.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -3.1027    1.9317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -4.7683    0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747   -1.5945   -1.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651    0.6424   -0.0571 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -0.5714    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008    0.5417   -2.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562    1.6842    1.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    3.1445   -0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    4.2337    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    2.6485    1.2183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501    1.8036   -0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.7857   -0.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -0.1439   -2.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    0.0137    1.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.1001    0.6142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159    1.3091   -1.7261 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    2.3292    1.4407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -2.8888    0.6954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6366   -3.3840    0.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6022   -1.3981    0.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2762   -2.5470   -0.3583 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7753   -2.3768   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.1726    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -0.7434   -1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967    0.2179   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7948    0.8774   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    0.6609    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744   -3.3853   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -3.2086    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -0.8027    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -2.9586   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817   -3.3467   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -1.8948    0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9381   -2.6647    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -4.9212   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -1.1653   -2.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    0.8564    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    0.1090    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    1.1442   -2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4818    1.7861   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    2.9108    2.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048    1.3404    2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    4.6181   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    2.7732    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  3 21  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  1  0  0  0  0
  6 39  1  0  0  0  0
  7 26  1  0  0  0  0
  9 42  1  0  0  0  0
 11 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 24  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 28  2  0  0  0  0
 17 29  1  0  0  0  0
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 19 30  1  0  0  0  0
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 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
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 28 40  1  0  0  0  0
 29 30  2  0  0  0  0
 31 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04395

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)NP(O)(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
PVKSNHVPLWYQGJ-FCIPNVEPSA-N

> <FORMULA>
C10H17N6O12P3

> <MOLECULAR_WEIGHT>
506.1963

> <EXACT_MASS>
506.011729574

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.780092366723796

> <JCHEM_AVERAGE_POLARIZABILITY>
39.250197673964784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-5.957236289840492

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.4729621246719417

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.455857756231924

> <JCHEM_PKA_STRONGEST_BASIC>
3.5775572116466963

> <JCHEM_POLAR_SURFACE_AREA>
281.93

> <JCHEM_REFRACTIVITY>
97.7641

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$