Mrv1652304032019082D          

 19 19  0  0  1  0            999 V2000
    3.0301   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1735    1.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4590   -0.6039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1735    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    1.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384    1.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  6  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  1  0  0  0
 13 10  2  0  0  0  0
 10 14  1  4  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  1  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0062574

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@](C)(CC)[C@]([H])(N=C(O)[C@]1([H])CCCN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
OCYROESYHWUPBP-CIUDSAMLSA-N

> <FORMULA>
C11H20N2O3

> <MOLECULAR_WEIGHT>
228.292

> <EXACT_MASS>
228.147392512

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.677638975156306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-({hydroxy[(2S)-pyrrolidin-2-yl]methylidene}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.1347925946723978

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.474751670906138

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3990373124244107

> <JCHEM_PKA_STRONGEST_BASIC>
9.746995249887926

> <JCHEM_POLAR_SURFACE_AREA>
81.92

> <JCHEM_REFRACTIVITY>
59.480000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-{[hydroxy((2S)-pyrrolidin-2-yl)methylidene]amino}-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062574

> <GENERIC_NAME>
Pro-Ile

$$$$