
  Mrv0541 08151207492D          

 63 66  0  0  0  0            999 V2000
   -2.2462   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    2.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246   -0.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    4.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    1.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -1.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0224    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1335   -2.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    1.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232    2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759   -2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206   -1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8893   -0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    3.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -0.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669    2.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100   -0.3451    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.6046    3.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -1.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442    0.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -1.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -2.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -0.9165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1374    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539   -0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830   -1.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0170    3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.3627    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108    2.7810    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817    0.0000    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -0.6391   -3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6472    2.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160   -0.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -0.4642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 19  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25  9  1  0  0  0  0
 25 19  2  0  0  0  0
 26 10  1  0  0  0  0
 26 20  2  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 13  2  0  0  0  0
 29 19  1  0  0  0  0
 30 14  2  0  0  0  0
 30 20  1  0  0  0  0
 31 13  1  0  0  0  0
 31 21  2  0  0  0  0
 32 15  2  0  0  0  0
 32 22  1  0  0  0  0
 33 16  2  0  0  0  0
 33 25  1  0  0  0  0
 34 16  1  0  0  0  0
 34 26  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  1  0  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
 39 21  1  0  0  0  0
 39 23  1  0  0  0  0
 39 36  2  0  0  0  0
 40 22  2  0  0  0  0
 40 24  1  0  0  0  0
 40 35  1  0  0  0  0
 41 27  1  0  0  0  0
 42 28  1  0  0  0  0
 43 27  1  0  0  0  0
 44 28  1  0  0  0  0
 45  7  1  0  0  0  0
 45 41  1  0  0  0  0
 46  8  1  4  0  0  0
 46 42  2  0  0  0  0
 47 29  1  0  0  0  0
 47 33  1  0  0  0  0
 48 30  1  0  0  0  0
 48 34  2  0  0  0  0
 49 31  1  0  0  0  0
 49 36  1  0  0  0  0
 50 32  1  0  0  0  0
 50 35  2  0  0  0  0
 51 37  2  0  0  0  0
 52 37  1  0  0  0  0
 53 38  2  0  0  0  0
 54 38  1  0  0  0  0
 55 41  2  0  0  0  0
 56 42  1  0  0  0  0
 57 17  1  0  0  0  0
 57 23  1  0  0  0  0
 58 18  1  0  0  0  0
 58 24  1  0  0  0  0
 60 13  1  0  0  0  0
 61 14  1  0  0  0  0
 62 15  1  0  0  0  0
 63 16  1  0  0  0  0
M  CHG  3  45  -1  52  -1  59   2
M  END
> <DATABASE_ID>
M2MDB002046

> <DATABASE_NAME>
M2MDB

> <SMILES>
[Fe++].[H]\C1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=N\C(=C([H])/C5=C(C(C)SCC(N)C(=O)[N-]C)C(C)=C1N5)\C(C)=C4C(C)SCC(N)C(O)=NC)/C(C)=C3CCC(O)=O)C(CCC([O-])=O)=C2C

> <INCHI_IDENTIFIER>
InChI=1S/C42H54N8O6S2.Fe/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7;/h13-16,23-24,27-28H,9-12,17-18,43-44H2,1-8H3,(H6,45,46,47,48,49,50,51,52,53,54,55,56);/q;+2/p-2/b29-13-,30-14-,31-13-,32-15-,33-16-,34-16-,35-14-,36-15-;

> <INCHI_KEY>
WFVBWSTZNVJEAY-VQGVYVAWSA-L

> <FORMULA>
C42H52FeN8O6S2

> <MOLECULAR_WEIGHT>
884.887

> <EXACT_MASS>
884.280064949

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
93.78925459292967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion 3-[15-(1-{[2-amino-2-(methyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}ethyl)-10-(1-{[2-amino-3-(methylazanidyl)-3-oxopropyl]sulfanyl}ethyl)-20-(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
0.8837609580169553

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8680780022527497

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.481031756962448

> <JCHEM_PKA_STRONGEST_BASIC>
9.232504857474696

> <JCHEM_POLAR_SURFACE_AREA>
245.71999999999997

> <JCHEM_REFRACTIVITY>
240.32800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion 3-[15-(1-{[2-amino-2-(methyl-C-hydroxycarbonimidoyl)ethyl]sulfanyl}ethyl)-10-(1-{[2-amino-3-(methylazanidyl)-3-oxopropyl]sulfanyl}ethyl)-20-(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
