Mrv1652305221920532D          

 32 34  0  0  1  0            999 V2000
    0.3722    4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    3.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    2.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    5.5949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0567    5.1824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1787    2.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    5.5180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3624    4.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9324    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    3.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    4.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2301    5.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    6.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    1.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    2.5941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    3.7502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.1092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    3.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    6.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    4.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    4.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430    4.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    5.1824    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    2.5156    4.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    6.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    5.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118    4.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    3.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  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  7  1  0  0  0  0
  7 16  1  6  0  0  0
 17 12  1  0  0  0  0
 18  5  2  0  0  0  0
 18 12  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 20  6  2  0  0  0  0
 20  9  1  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
 14 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 24 15  2  0  0  0  0
 25 15  1  0  0  0  0
 26  8  1  0  0  0  0
 26 14  1  0  0  0  0
 27  1  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
  7 28  1  6  0  0  0
  8 29  1  6  0  0  0
 10 30  1  1  0  0  0
 11 31  1  1  0  0  0
 14 32  1  6  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
FDB022473

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8-,10-,11-,14-,27?/m1/s1

> <INCHI_KEY>
MEFKEPWMEQBLKI-XCPQSEKJSA-O

> <FORMULA>
C15H23N6O5S

> <MOLECULAR_WEIGHT>
399.445

> <EXACT_MASS>
399.145063566

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84811914301255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-5.318663457073791

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.444250657541687

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7027541004150226

> <JCHEM_PKA_STRONGEST_BASIC>
9.414366078981788

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
96.23490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3R)-3-amino-3-carboxypropyl]({[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl})methylsulfanium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022473

> <GENERIC_NAME>
S-Adenosylmethionine

$$$$