Mrv1652303102016472D          

 42 49  0  0  0  0            999 V2000
   -2.6034   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5960   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534   -1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0153   -2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7728   -2.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198   -3.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1060   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -2.5882    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2541   -3.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7378   -2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2541    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    1.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    1.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.1245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.3719    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -4.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -3.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -4.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -4.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5985   -5.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 15 34  1  0  0  0  0
 21 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  CHG  2  12   1  29   1
M  END
> <DATABASE_ID>
BMDB0095979

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C)C(C=C)=C6C=C7C(C)=C(C)C8=[N+]7[Fe]4(N2C1=C8)N56)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O4.Fe/c1-7-21-18(4)26-13-28-20(6)23(9-11-33(40)41)31(37-28)15-30-22(8-10-32(38)39)19(5)27(36-30)12-24-16(2)17(3)25(34-24)14-29(21)35-26;/h7,12-15H,1,8-11H2,2-6H3,(H4,34,35,36,37,38,39,40,41);/q;+4/p-2/b24-12-,25-14-,26-13-,27-12-,28-13-,29-14-,30-15-,31-15-;

> <INCHI_KEY>
LNEIIVOIUZFFJS-ARTQCDSXSA-L

> <FORMULA>
C33H32FeN4O4

> <MOLECULAR_WEIGHT>
604.487

> <EXACT_MASS>
604.176194

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
68.38340550805893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15,19-bis(2-carboxyethyl)-9-ethenyl-4,5,10,14,20-pentamethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
-0.00

> <JCHEM_LOGP>
1.757751617056506

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8884292956767204

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2859752457986673

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
165.12430000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,19-bis(2-carboxyethyl)-9-ethenyl-4,5,10,14,20-pentamethyl-2lambda5,22,23lambda5,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095979

> <GENERIC_NAME>
Ferrocytochrome

$$$$