Cucurbitine
  Mrv2104 06072104262D          

  9  9  0  0  1  0            999 V2000
    3.9493    0.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    1.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2313   -1.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    0.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    0.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3113   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000839

> <DATABASE_NAME>
phytohub

> <SMILES>
N[C@@]1(CCNC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1

> <INCHI_KEY>
DWAKXSZUASEUHH-RXMQYKEDSA-N

> <FORMULA>
C5H10N2O2

> <MOLECULAR_WEIGHT>
130.147

> <EXACT_MASS>
130.07422757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.32883480337487264

> <JCHEM_AVERAGE_POLARIZABILITY>
12.653239505926592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-aminopyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-3.8119275102690455

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.693626764089385

> <JCHEM_PKA_STRONGEST_BASIC>
10.675745589337183

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
31.3342

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cucurbitine

> <JCHEM_VEBER_RULE>
0

$$$$