Mrv1652312041721452D          

 18 18  0  0  0  0            999 V2000
 2502.4786 2499.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.1926 2499.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.4786 2500.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1120 2500.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3980 2500.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6757 2500.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9638 2500.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2415 2500.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5275 2500.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8073 2500.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5275 2501.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2415 2499.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.3980 2501.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.0935 2499.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4261 2499.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6810 2498.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5060 2498.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.7609 2499.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14  4  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031871

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CCC(=O)NN1CCCC1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
KWWHDNLMGLRNRN-UHFFFAOYSA-N

> <FORMULA>
C10H17N3O5

> <MOLECULAR_WEIGHT>
259.2591

> <EXACT_MASS>
259.116820669

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.10602534379696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-amino-4-carboxybutanamido)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.27

> <JCHEM_LOGP>
-4.102155815702492

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.035712497586119

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9327368884104192

> <JCHEM_PKA_STRONGEST_BASIC>
9.310829567185081

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
59.57420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-amino-4-carboxybutanamido)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Linatine

> <CAS>
10139-06-7

$$$$