
  Mrv0541 02231218512D          

 24 26  0  0  1  0            999 V2000
    1.1946    0.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    0.2194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4767    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -0.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671   -0.5259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3368    1.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9124    0.2542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6548   -0.5259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4109   -1.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -0.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667    0.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -1.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    0.0000    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0717    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2308    0.0034    0.0000 N   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
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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  CHG  1  19   1
M  END
> <DATABASE_ID>
M2MDB000216

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/t8-,10-,11-,14-,24?/m1/s1

> <INCHI_KEY>
ZUNBITIXDCPNSD-LSRJEVITSA-N

> <FORMULA>
C14H23N6O3S

> <MOLECULAR_WEIGHT>
355.436

> <EXACT_MASS>
355.155234322

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96628704564976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-2.750104969875945

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.949691544589712

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.445729441899676

> <JCHEM_PKA_STRONGEST_BASIC>
10.09131159991071

> <JCHEM_POLAR_SURFACE_AREA>
145.33

> <JCHEM_REFRACTIVITY>
90.40499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decarboxylated sam

> <JCHEM_VEBER_RULE>
0

$$$$
