Mrv1652305062021452D          

 21 21  0  0  0  0            999 V2000
    4.7672   -0.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7672   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4804   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -0.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -0.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    0.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093   -0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    0.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -0.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -2.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109744

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CCNC(CCN1CCC1C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
KRGPXXHMOXVMMM-UHFFFAOYSA-N

> <FORMULA>
C12H21N3O6

> <MOLECULAR_WEIGHT>
303.315

> <EXACT_MASS>
303.143035408

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.517271677417938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[(3-amino-3-carboxypropyl)amino]-3-carboxypropyl}azetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-9.265535685889175

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6418677603594576

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0490559229707275

> <JCHEM_PKA_STRONGEST_BASIC>
10.274833427540301

> <JCHEM_POLAR_SURFACE_AREA>
153.19

> <JCHEM_REFRACTIVITY>
70.77920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotianamine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109744

> <GENERIC_NAME>
N-(N-(3-Amino-3-carboxypropyl)-3-amino-3-carboxypropyl)azetidine-2-carboxylic acid

$$$$