Mrv0541 05031421282D          

 15 16  0  0  1  0            999 V2000
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    3.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    2.9736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    4.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    4.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    3.3487    3.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  6 10  1  1  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03513

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC1=CNC2=C1[Se]C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O2Se/c10-6(9(12)13)3-5-4-11-7-1-2-14-8(5)7/h1-2,4,6,11H,3,10H2,(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
RKIAGDNYTCWCNV-LURJTMIESA-N

> <FORMULA>
C9H10N2O2Se

> <MOLECULAR_WEIGHT>
257.15

> <EXACT_MASS>
257.990749402

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004243541759776703

> <JCHEM_AVERAGE_POLARIZABILITY>
20.25043532923003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{4H-selenopheno[3,2-b]pyrrol-6-yl}propanoic acid

> <ALOGPS_LOGP>
-1.71

> <JCHEM_LOGP>
-2.0635969211482594

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.493995871052977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9644093633501487

> <JCHEM_PKA_STRONGEST_BASIC>
9.369513251120392

> <JCHEM_POLAR_SURFACE_AREA>
79.11

> <JCHEM_REFRACTIVITY>
60.4518

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03513

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00151

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-Amino-3-(4h-Selenolo[3,2-B]-Pyrrol-6-Yl)-Propionic Acid

$$$$