
  Mrv0541 02241222482D          

 63 70  0  0  0  0            999 V2000
   -1.6487    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348   -0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608   -4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    0.8557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -0.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4045   -1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -1.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    1.4609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8213    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151    2.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0452    3.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745    2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    2.0453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4714    3.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    4.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0109    2.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    3.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254    4.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    2.0453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0234    2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1286    0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662    1.4609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6496    2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933   -3.0548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734   -2.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -4.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -4.2225    0.0000 C   0  0  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
  1 23  1  0  0  0  0
 29  1  1  0  0  0  0
 12  1  2  0  0  0  0
  2  3  1  0  0  0  0
 23  2  2  0  0  0  0
 45  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4 13  1  0  0  0  0
 36  4  1  0  0  0  0
  5  6  2  0  0  0  0
 13  5  1  0  0  0  0
 51  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  2  0  0  0  0
  7 53  1  0  0  0  0
  8  9  2  0  0  0  0
 19  8  1  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  2  0  0  0  0
 11 12  1  0  0  0  0
 15 11  1  0  0  0  0
 24 11  2  0  0  0  0
 45 29  1  0  0  0  0
 36 51  1  0  0  0  0
 53 19  2  0  0  0  0
 24 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 58  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 25 27  1  0  0  0  0
 27 26  2  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  2  0  0  0  0
 35 37  1  0  0  0  0
 36 35  1  1  0  0  0
 37 39  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  2  0  0  0  0
 29 30  1  1  0  0  0
 45 41  1  6  0  0  0
 41 43  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  2  0  0  0  0
 45 46  1  0  0  0  0
 51 47  1  6  0  0  0
 47 49  1  0  0  0  0
 49 48  1  0  0  0  0
 49 50  2  0  0  0  0
 51 52  1  0  0  0  0
 54 56  1  0  0  0  0
 56 55  1  0  0  0  0
 56 57  2  0  0  0  0
 58 60  1  0  0  0  0
 62 59  2  0  0  0  0
 60 62  1  0  0  0  0
 62 61  1  0  0  0  0
 53 54  1  0  0  0  0
 15 63  1  0  0  0  0
 13 63  1  0  0  0  0
 23 63  8  0  0  0  0
 14 63  8  0  0  0  0
M  STY  2   1 DAT   2 DAT
M  SAL   1  2  23  63
M  SDT   1 MRV_COORDINATE_BOND_TYPE                              
M  SDD   1     0.0000    0.0000    DR    ALL  0       0  
M  SED   1 69
M  SAL   2  2  14  63
M  SDT   2 MRV_COORDINATE_BOND_TYPE                              
M  SDD   2     0.0000    0.0000    DR    ALL  0       0  
M  SED   2 70
M  END
> <DATABASE_ID>
M2MDB001040

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C4\C=C5/N=C(/C=C6\N([Fe]N34)\C(=C/C1=N2)[C@@H](CCC(O)=O)[C@]6(C)CC(O)=O)C(CC(O)=O)=C5CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1

> <INCHI_KEY>
DLKSSIHHLYNIKN-QIISWYHFSA-L

> <FORMULA>
C42H44FeN4O16

> <MOLECULAR_WEIGHT>
916.661

> <EXACT_MASS>
916.210173513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4S,5S,9S,10S,11Z,16Z)-9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,6(25),7,11,13(24),14,16,18-nonaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.07

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7940590963612455

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4S,5S,9S,10S,11Z,16Z)-9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,6(25),7,11,13(24),14,16,18-nonaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
