
  Mrv0541 08131209392D          

 28 30  0  0  0  0            999 V2000
    0.1684    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606    6.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    7.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    4.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    7.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    6.5971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0292    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836    5.7766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4905    5.6051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6967    5.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    5.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    6.3196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6895    6.5971    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4503    5.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1893    4.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    6.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    6.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705    5.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8261    4.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    6.9327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    6.5971    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    1.1008    5.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    5.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713    4.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    5.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 13  2  0  0  0  0
 19  7  2  0  0  0  0
 19  9  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
 14 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 24  1  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
  8 25  1  6  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 14 28  1  6  0  0  0
M  CHG  2  15   1  24   1
M  END
> <DATABASE_ID>
M2MDB001159

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(C[S+](C)CCC[NH3+])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <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/p+1/t8-,10-,11-,14-,24?/m1/s1

> <INCHI_KEY>
ZUNBITIXDCPNSD-LSRJEVITSA-O

> <FORMULA>
C14H24N6O3S

> <MOLECULAR_WEIGHT>
356.444

> <EXACT_MASS>
356.163059354

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.339144530747674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-2.750104969875945

> <ALOGPS_LOGS>
-2.96

> <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>
146.95

> <JCHEM_REFRACTIVITY>
101.69779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-adenosylmethioninaminium

> <JCHEM_VEBER_RULE>
0

$$$$
