Mrv1572004271601312D          

 21 21  0  0  0  0            999 V2000
    5.0631    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628    0.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    1.1948    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
    2.9197    2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    2.4323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    1.1948    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7763    1.1948    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2065    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4921    0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    2.8448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2581    2.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0206    2.8373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
M  CHG  5  10   1  14   1  15   1  19  -1  21  -1
M  RAD  3  13   3  14   3  15   2
M  END
> <DATABASE_ID>
CHEM042223

> <DATABASE_NAME>
chemdb

> <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-2

> <INCHI_KEY>
DWMVIOITGJSUFN-UHFFFAOYSA-L

> <FORMULA>
C12H16N3O6

> <MOLECULAR_WEIGHT>
298.274

> <EXACT_MASS>
298.103361667

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
28.652724870961336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
140.38

> <JCHEM_REFRACTIVITY>
90.33130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fe(II)-nicotianamine

$$$$