Mrv1652309042000282D
7 6 0 0 1 0 999 V2000
1.0312 -0.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0312 0.5082 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7456 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 0.5082 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3167 1.7457 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
2 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
M END
> <DATABASE_ID>
BMDB0003288
> <DATABASE_NAME>
bmdb
> <SMILES>
N[C@@H](C[SeH])C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
> <INCHI_KEY>
ZKZBPNGNEQAJSX-REOHCLBHSA-N
> <FORMULA>
C3H7NO2Se
> <MOLECULAR_WEIGHT>
168.05
> <EXACT_MASS>
168.964200301
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
10.672622939777279
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-amino-3-selanylpropanoic acid
> <ALOGPS_LOGP>
-3.20
> <JCHEM_LOGP>
-4.06647676757644
> <ALOGPS_LOGS>
0.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.079176189051655
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2678685745362661
> <JCHEM_PKA_STRONGEST_BASIC>
8.395568600611247
> <JCHEM_POLAR_SURFACE_AREA>
63.32
> <JCHEM_REFRACTIVITY>
33.44690000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.25e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
L-selenocysteine
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0003288
> <GENERIC_NAME>
Selenocysteine
> <SYNONYMS>
(2R)-2-amino-3-selanylpropanoate; (2R)-2-amino-3-selanylpropanoic acid; 3-seleno-alanine; 3-Selenoalanine; 3-selenyl-L-Alanine; L-Selenocystein; L-selenocysteine; L-Selenozystein
$$$$