
  Mrv0541 02241203512D          

 15 14  0  0  1  0            999 V2000
    7.3503   -7.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503   -7.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -4.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792   -4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -6.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7792   -5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503   -2.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -9.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792   -2.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -5.7733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4937   -5.7733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3503   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358   -3.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000830

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1

> <INCHI_KEY>
WKGTVHGVLRCTCF-ZETCQYMHSA-N

> <FORMULA>
C9H19N3O3

> <MOLECULAR_WEIGHT>
217.2655

> <EXACT_MASS>
217.142641489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.614866586453935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(4-aminobutyl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-3.42

> <JCHEM_LOGP>
-4.308203879812384

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.005737221743207

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2431171174501134

> <JCHEM_PKA_STRONGEST_BASIC>
10.00301734862222

> <JCHEM_POLAR_SURFACE_AREA>
118.44

> <JCHEM_REFRACTIVITY>
55.4664

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma-L-glutamylputrescine

> <JCHEM_VEBER_RULE>
0

$$$$
