9570
  -OEChem-10051720043D

 34 36  0     1  0  0  0  0  0999 V2000
   -4.6294    1.4592   -0.2070 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.5390    0.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -2.2234   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -2.0462    0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    2.7036    0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.2104    0.2054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    1.7980   -0.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -1.6649    0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -1.0126    0.4251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -0.9351   -0.8985 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4163   -0.4190    0.3885 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5159   -0.9173   -0.5458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6330    0.3481    0.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9500    1.5860   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -0.3859    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144    1.5221   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344    0.6144    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794    0.2632    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -1.8845    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714    0.4450   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -0.2582   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -1.2127    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1724   -0.9482   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656    0.2430    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739    1.7949   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101    1.4813   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -2.8269   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -1.9790    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    2.2288   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701    2.7835    0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096   -2.8966    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6171   -0.1066   -1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7920    1.0991   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462   -0.2576   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02896

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
ZDRFDHHANOYUTE-IOSLPCCCSA-N

> <FORMULA>
C11H14N4O4S

> <MOLECULAR_WEIGHT>
298.318

> <EXACT_MASS>
298.073575646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00020168100628620037

> <JCHEM_AVERAGE_POLARIZABILITY>
28.84970283263117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.6338207793333331

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891226114733167

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003909042617

> <JCHEM_PKA_STRONGEST_BASIC>
3.3127606225576716

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
71.2541

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$