Mrv0541 02241220592D          
 
 21 21  0  0  1  0            999 V2000
   11.7119  -13.0701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264  -12.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1409  -13.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8554  -12.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5698  -13.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8554  -11.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2756  -12.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5699  -13.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5711  -11.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2762  -11.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9756  -11.4228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6777  -11.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3786  -11.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6777  -12.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9757  -10.5952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869  -13.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7119  -13.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869  -13.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035  -12.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5106  -12.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5160  -11.6939    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
  4  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  6  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 17  1  0  0  0  0
 16 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025529

> <DATABASE_NAME>
chemdb

> <SMILES>
N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(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)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
KRGPXXHMOXVMMM-CIUDSAMLSA-N

> <FORMULA>
C12H21N3O6

> <MOLECULAR_WEIGHT>
303.3116

> <EXACT_MASS>
303.143035419

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.64479194753851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.08

> <JCHEM_LOGP>
-9.317676648364724

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.6419284228470454

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0491162572229946

> <JCHEM_PKA_STRONGEST_BASIC>
10.829262993574398

> <JCHEM_POLAR_SURFACE_AREA>
153.19

> <JCHEM_REFRACTIVITY>
70.7792

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S,S,S)-nicotianamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nicotianamine

$$$$