Mrv0541 02231216132D          

 49 57  0  0  1  0            999 V2000
   -3.4660   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.3746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7146    0.4486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3490    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095    1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9319    5.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0308    4.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7684    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962    0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151   -0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802   -2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -3.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -3.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6519   -1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677   -1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9475   -2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3245   -3.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.0457    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 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
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 36 39  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 40 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  2  0  0  0  0
  6 48  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
  8 49  1  0  0  0  0
 17 49  1  0  0  0  0
M  CHG  2  29   1  48   1
M  END
> <DATABASE_ID>
DB02468

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1[C@H](C=C)C2=CC3=C(C)C(CCC(O)=O)=C4C=C5C(CCC(O)=O)=C(C)C6=[N+]5[Fe]5(N34)N3C(=C6)C(C)=C(C=C)C3=C(C1=[N+]25)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+4/p-2/t24-,26-;/m0./s1

> <INCHI_KEY>
InChIKey=QYZKGXFDXHPSJI-YLQNXEDKSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
77.28424731453342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
694.224247857

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C40H38FeN4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14S,15S)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-17-phenyl-2$l^{5},22,23$l^{5},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-2,4,6,8,10,12,16(23),17,19,21(24)-decaene-2,23-bis(ylium)

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
2.340151617056509

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MASS>
694.599

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7903492498781235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.186425764319017

> <JCHEM_POLAR_SURFACE_AREA>
92.22

> <JCHEM_REFRACTIVITY>
194.38459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-phenylheme

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02468

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
12-Phenylheme

$$$$