Mrv0541 02231218582D          

 20 22  0  0  1  0            999 V2000
    1.6643    0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856   -0.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6643    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4676    0.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -1.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9536    1.8521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1856    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -0.8321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1068   -1.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4212   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893    1.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    2.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -1.2483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02282

> <DATABASE_NAME>
drugbank

> <SMILES>
CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
WUUGFSXJNOTRMR-IOSLPCCCSA-N

> <FORMULA>
C11H15N5O3S

> <MOLECULAR_WEIGHT>
297.334

> <EXACT_MASS>
297.089560061

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00822886279086439

> <JCHEM_AVERAGE_POLARIZABILITY>
29.256574959298177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.6084927256666669

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.012986053230014

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.471831338817463

> <JCHEM_PKA_STRONGEST_BASIC>
3.9387744899685577

> <JCHEM_POLAR_SURFACE_AREA>
119.31

> <JCHEM_REFRACTIVITY>
74.02919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02282

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02241

> <DRUG_GROUPS>
experimental

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

> <SYNONYMS>
5-Methylthioadenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-Methylthioadenosine; 9-(5-S-methyl-5-thio-β-D-ribofuranosyl)-9H-purin-6-amine; Methylthioadenosine; MTA; S-Methyl-5'-thioadenosine; Thiomethyladenosine; Vitamin L2

$$$$