Mrv0541 05041411182D          

 23 25  0  0  1  0            999 V2000
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    3.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  3  2  0  0  0  0
 13  5  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 10 14  1  1  0  0  0
 15  1  1  0  0  0  0
  6 16  1  6  0  0  0
  7 17  1  6  0  0  0
 18  4  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
  4 20  1  6  0  0  0
  6 21  1  1  0  0  0
  7 22  1  1  0  0  0
 10 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02753

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C2N=CN=C3[SeH])[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O4Se/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-4,6-7,10,15-17H,1H2,(H,11,12,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
MXLAAGNIPFEHEI-KQYNXXCUSA-N

> <FORMULA>
C10H12N4O4Se

> <MOLECULAR_WEIGHT>
331.19

> <EXACT_MASS>
332.00237672

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2674145942376545

> <JCHEM_AVERAGE_POLARIZABILITY>
26.098409395447078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-selanyl-9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-2.157600000000001

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.454009237417242

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.437681206489405

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18808880195979924

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
71.82639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02753

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02929

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Selenoinosine

$$$$