Mrv1533005141521442D          

 21 21  0  0  0  0            999 V2000
    1.8034   -4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -5.5491    0.0000 N   0  3  0  0  0  1  0  0  0  0  0  0
    3.2323   -4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9468   -4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6613   -4.3116    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    5.3758   -4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047   -4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5192   -4.3116    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7327   -3.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   -2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327   -2.0858    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296   -3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3161   -4.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758   -5.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902   -5.9616    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6613   -5.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0889   -4.7241    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8034   -3.4866    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
  2  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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  2  0  0  0  0
M  CHG  6   3   1   6   1  10   1  13  -1  18  -1  20  -1
M  RAD  2   3   2  10   2
M  END
> <DATABASE_ID>
FDB030854

> <DATABASE_NAME>
foodb

> <SMILES>
[N+]C(CC[N+]C(CC[N+]1CCC1C([O-])=O)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/q+3/p-3

> <INCHI_KEY>
DWMVIOITGJSUFN-UHFFFAOYSA-K

> <FORMULA>
C12H15N3O6

> <MOLECULAR_WEIGHT>
297.267

> <EXACT_MASS>
297.096085215

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.000876427259318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-4.287915791556971

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.0425416098047493

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4294785540579076

> <JCHEM_POLAR_SURFACE_AREA>
166.26999999999998

> <JCHEM_REFRACTIVITY>
101.1684

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e-03 g/l

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB030854

> <GENERIC_NAME>
Fe(II)-nicotianamine

$$$$