Mrv1909 01142020542D          

 24 26  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6780   -5.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848   -4.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -4.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643   -4.5353    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  5  9  1  1  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  6  1  0  0  0  0
  8 14  1  1  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 22  5  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24  7  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02966

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](C(O)P(O)(O)=O)C(O)C2O)C(S)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7PS/c11-10-13-6-2(7(24)14-10)12-1-15(6)8-4(17)3(16)5(22-8)9(18)23(19,20)21/h1,3-5,8-9,16-18H,(H2,19,20,21)(H3,11,13,14,24)/t3?,4?,5-,8+,9?/m0/s1

> <INCHI_KEY>
KKXKRNQZAXJSED-BQGLTYQTSA-N

> <FORMULA>
C10H14N5O7PS

> <MOLECULAR_WEIGHT>
379.28

> <EXACT_MASS>
379.035155983

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5240011817117392

> <JCHEM_AVERAGE_POLARIZABILITY>
32.39227075024875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,5R)-5-(2-amino-6-sulfanyl-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl](hydroxy)methyl}phosphonic acid

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-3.0012209999774235

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.316143260166059

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4910689198921765

> <JCHEM_PKA_STRONGEST_BASIC>
0.8785297874850738

> <JCHEM_POLAR_SURFACE_AREA>
197.06999999999996

> <JCHEM_REFRACTIVITY>
81.56280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylsulfanyl)-6,7-dihydro-3H-purine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02966

> <NAME>
6-thioguanine monophosphate

$$$$