Mrv0541 05041410562D          

 31 33  0  0  1  0            999 V2000
    0.3801    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    5.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    4.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7373    7.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165    4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    5.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4778    5.0331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9097    5.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    5.8536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3710    6.0251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5772    5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835    5.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8090    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3308    5.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    6.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698    6.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235    4.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040    5.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    6.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7066    6.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    5.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315    4.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0489    5.0331    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    4.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    5.6920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    5.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    6.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    6.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  1  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
 16 11  1  0  0  0  0
 17  4  2  0  0  0  0
 17 11  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  2  0  0  0  0
 19  5  2  0  0  0  0
 19  8  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 13 20  1  1  0  0  0
  9 21  1  6  0  0  0
 10 22  1  6  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
  6 27  1  1  0  0  0
  7 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  1  0  0  0
 13 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03423

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC[Se]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/C14H20N6O5Se/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>
UVSMMLABJBJNGH-WFMPWKQPSA-N

> <FORMULA>
C14H20N6O5Se

> <MOLECULAR_WEIGHT>
431.31

> <EXACT_MASS>
432.066039608

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.005091944298844152

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62752569772657

> <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}selanyl)butanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-5.308049021815524

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.472280034980853

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3124616937184441

> <JCHEM_PKA_STRONGEST_BASIC>
9.501849285765216

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
98.0449

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03423

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02843

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Adenosyl-L-Homoselenocysteine

$$$$