Mrv0541 02231215402D          

 25 32  0  0  0  0            999 V2000
    1.5815   -0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0018    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7985    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9753    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3519    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1183    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2649   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -1.4746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3499    0.0000    0.0000 Fe  0  1  2  0  0  0  0  0  0  0  0  0
    2.8752   -0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245    0.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  7 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 20  1  6  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 11 25  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  3   6   1  20   1  21   3
M  END
> <DATABASE_ID>
DB01710

> <DATABASE_NAME>
drugbank

> <SMILES>
C1=CC2=CC3=[N+]4C(C=C3)=CC3=CC=C5C=C6C=CC7=[N+]6[Fe+3]4(N35)N2C1=C7

> <INCHI_IDENTIFIER>
InChI=1S/C20H12N4.Fe/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14;/h1-12H;/q-2;+7/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-;

> <INCHI_KEY>
InChIKey=LTECGTLHXLUHQQ-QDJBTJTOSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82636095817255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
364.041138537

> <JCHEM_FORMAL_CHARGE>
5

> <JCHEM_FORMULA>
C20H12FeN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2λ⁵,22,23λ⁵,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-1,1,1,2,23-pentakis(ylium)

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
-1.529148382943493

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MASS>
364.181

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_POLAR_SURFACE_AREA>
17.619999999999997

> <JCHEM_REFRACTIVITY>
98.41480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
porphyrin fe(iii)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Porphyrin Fe(Iii)

$$$$