MTH
  Mrv0541 02231216342D          

 24 26  0  0  0  0            999 V2000
   -2.0083   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -2.3060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597   -1.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7597   -0.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5099   -0.5881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3349   -0.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -1.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2799   -2.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.0794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2799    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    1.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    2.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    3.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    1.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    0.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -0.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -1.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -1.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    0.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  6  0  0  0
  5 10  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  1  0  0  0
  8  9  1  6  0  0  0
  8 23  1  1  0  0  0
 10 11  1  1  0  0  0
 10 24  1  6  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02933

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CSC)O[C@@]([H])(N2C=CC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1

> <INCHI_KEY>
WBPLMFVTQMIPLW-MFYTUXHUSA-N

> <FORMULA>
C12H16N4O3S

> <MOLECULAR_WEIGHT>
296.345

> <EXACT_MASS>
296.094311088

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7627420174330908

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80163940263252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S)-2-{4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]oxolane-3,4-diol

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.20401108433333323

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.013657741543893

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.473555635432072

> <JCHEM_PKA_STRONGEST_BASIC>
6.509423164061544

> <JCHEM_POLAR_SURFACE_AREA>
106.42

> <JCHEM_REFRACTIVITY>
76.2052

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02933

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-Deoxy-5'-(Methylthio)-Tubercidin

$$$$