Mrv0541 05041410032D          

 21 21  0  0  1  0            999 V2000
   -0.8746    4.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    3.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551    2.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    3.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426    2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    3.3278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0519    3.4047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0506    2.9922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7650    3.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    4.2297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357    2.1718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    2.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    4.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808    3.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663    2.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    3.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0519    2.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    3.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  1  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 12  9  1  0  0  0  0
  9 13  1  1  0  0  0
 14  7  2  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  4  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
  8 19  1  6  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045823

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N)(CCCCN=C(O)[C@]1([H])N=CC[C@@]1([H])C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1

> <INCHI_KEY>
ZFOMKMMPBOQKMC-KXUCPTDWSA-N

> <FORMULA>
C12H21N3O3

> <MOLECULAR_WEIGHT>
255.3134

> <EXACT_MASS>
255.158291553

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.987898992406308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-({hydroxy[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)hexanoic acid

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-2.507404795091801

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.156456647988136

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7152486626680785

> <JCHEM_PKA_STRONGEST_BASIC>
9.526732499625393

> <JCHEM_POLAR_SURFACE_AREA>
108.27

> <JCHEM_REFRACTIVITY>
67.0002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolysine

> <JCHEM_VEBER_RULE>
0

> <NAME>
pyrrolysine

> <CAS>
448235-52-7

$$$$