Mrv1652308122017322D          

 26 28  0  0  0  0            999 V2000
 9998.3952 9998.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.1833 9998.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.6909 9999.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4069 9999.4715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10002.1209 9999.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8348 9999.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5487 9999.8850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.2647 9999.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.9807 9999.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.2647 9998.6467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.548710000.7095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3068 9999.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8943 9998.6962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.7193 9998.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.9742 9999.4808    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.8129 9999.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5580 9999.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1101 9998.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9171 9998.7691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1720 9999.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.619910000.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9257 9999.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.839510000.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.032610000.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6401 9999.4766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9995.260910000.6084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 13  1  1  1  0  0  0
 14  2  1  1  0  0  0
 13 14  1  0  0  0  0
 15  3  1  6  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 23 24  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 16 26  1  0  0  0  0
 12 25  1  0  0  0  0
 25 13  1  0  0  0  0
 25 22  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022327

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <INCHI_KEY>
ZJUKTBDSGOFHSH-WFMPWKQPSA-N

> <FORMULA>
C14H20N6O5S

> <MOLECULAR_WEIGHT>
384.411

> <EXACT_MASS>
384.12158847

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.405820699013795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-4.023439604751099

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.472280035523099

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8086867060766885

> <JCHEM_PKA_STRONGEST_BASIC>
9.501849806722712

> <JCHEM_POLAR_SURFACE_AREA>
182.63000000000005

> <JCHEM_REFRACTIVITY>
92.7235

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
S-adenosyl-L-homocysteine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022327

> <GENERIC_NAME>
S-(5'-Adenosyl)-L-homocysteine

$$$$