Mrv0541 05061310342D          

 18 18  0  0  0  0            999 V2000
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444    0.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    3.4336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1055    3.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032028

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CCCCN1C(CCC1=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O5/c12-7(10(15)16)3-1-2-6-13-8(11(17)18)4-5-9(13)14/h7-8H,1-6,12H2,(H,15,16)(H,17,18)

> <INCHI_KEY>
KZGLERZNBKMMPP-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O5

> <MOLECULAR_WEIGHT>
258.271

> <EXACT_MASS>
258.121571696

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.055728447639893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-amino-5-carboxypentyl)-5-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.95

> <JCHEM_LOGP>
-3.092312468100026

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.905246704129703

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9710878922941388

> <JCHEM_PKA_STRONGEST_BASIC>
9.526531178016523

> <JCHEM_POLAR_SURFACE_AREA>
120.92999999999999

> <JCHEM_REFRACTIVITY>
60.87520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-amino-5-carboxypentyl)-5-oxopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2S,2'S)-Pyrosaccharopine

> <CAS>
38495-84-0

$$$$