Mrv1533006041512072D          

 43 46  0  0  0  0            999 V2000
   -4.7636   -2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    3.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -2.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4762    1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -2.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210    2.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167    2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607    1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644   -1.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802    1.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4082    1.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    1.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3453    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3362    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694   -0.9220    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -2.5140    0.8342    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    0.8203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779   -1.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -3.3155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6339    3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    1.8554    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7636   -0.0163    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
M  CHG  4  35  -1  36  -1  40  -1  42  -1
M  END
> <DATABASE_ID>
M2MDB006369

> <DATABASE_NAME>
M2MDB

> <SMILES>
[Fe].CC1=C(CCC([O-])=O)C2=N\C\1=C/C1=C(C=C)C(C)=C([N-]1)\C=C1/[N-]\C(=C/C3=N/C(=C\2)/C(CCC([O-])=O)=C3C)C(C)=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
RNQMHXMGXVQRMV-RGGAHWMASA-J

> <FORMULA>
C34H30FeN4O4

> <MOLECULAR_WEIGHT>
614.485

> <EXACT_MASS>
614.163836

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
64.3229185229259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,9-bis(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide iron

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
6.84957914632004

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9886961861201886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.524440183182593

> <JCHEM_PKA_STRONGEST_BASIC>
4.943523995554632

> <JCHEM_POLAR_SURFACE_AREA>
131.82

> <JCHEM_REFRACTIVITY>
186.70680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-bis(2-carboxylatoethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide iron

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24252

> <GENERIC_NAME>
ferroheme b

$$$$