10041129
  -OEChem-10051720553D

 38 40  0     1  0  0  0  0  0999 V2000
    4.0378    1.1849    0.7069 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.5019    0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1428   -2.8157   -1.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9428   -3.4571    0.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.0021    0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    2.0262   -0.3354 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7613   -1.1940    0.5042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6884    0.2677    0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4647    2.5765   -0.4100 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -1.7861   -0.8552 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1115   -2.3051   -0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2978   -1.0597    0.4015 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6429   -1.1597    0.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4320   -0.1352   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -0.1029    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    1.3007   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.1615   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935    2.1785   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    1.3280   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -0.9101    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    3.4015    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565   -1.0946   -1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -2.5865   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -1.7394    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2463   -1.5412    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    0.3252   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -0.6164   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1878   -3.4510   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -3.7405    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6239    1.6626   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6691    1.5716   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1781    2.4932   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -1.7370    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    4.0457    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    3.1232    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    3.9951   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746    3.3691   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711    2.6720   -0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 29  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07052

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CSCC)O[C@@]([H])(N2C=NC3=C2N=CN=C3N)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

> <INCHI_KEY>
HMXHURAGFHWODC-WOUKDFQISA-N

> <FORMULA>
C12H17N5O3S

> <MOLECULAR_WEIGHT>
311.36

> <EXACT_MASS>
311.105210125

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008228862755636071

> <JCHEM_AVERAGE_POLARIZABILITY>
31.601855197651474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.3554627353333335

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.012975413590816

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.471827488728412

> <JCHEM_PKA_STRONGEST_BASIC>
3.9387744899145747

> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999

> <JCHEM_REFRACTIVITY>
78.827

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$