Mrv0541 02231215422D          

 26 28  0  0  1  0            999 V2000
   -0.7298    2.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7298    2.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4443    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1587    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    1.6846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5877    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3021    1.6846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3884    0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953    0.6926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6078    1.4071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4283    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    2.0202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2273    2.8272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -0.0610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -1.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6085   -2.3447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155   -2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -2.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    2.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
  9 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01752

> <DATABASE_NAME>
drugbank

> <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>
InChIKey=ZJUKTBDSGOFHSH-SRMDEQNCSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2149127319536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
384.12158847

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N6O5S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.37

> <JCHEM_LOGP>
-4.028528350820399

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
384.411

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.4722800533069

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8122035172953703

> <JCHEM_PKA_STRONGEST_BASIC>
9.501861968958137

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
92.72349999999999

> <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

> <DRUGBANK_ID>
DB01752

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Adenosyl-L-Homocysteine

$$$$