3DH
  Mrv0541 02241213102D          

 25 27  0  0  0  0            999 V2000
   -1.5966   -3.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -1.9339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.6285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4342    0.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -0.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6053   -1.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -0.2160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6603   -0.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    0.4514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6053    1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    2.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    2.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    2.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545   -0.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -1.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004   -0.7363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 22  1  6  0  0  0
  6 11  1  0  0  0  0
  7  5  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  1  0  0  0
  7  8  1  6  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 24  1  1  0  0  0
 11 12  1  1  0  0  0
 11 25  1  6  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 20  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07052

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07052

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-S-ethyl-5'-thioadenosine

$$$$