Mrv0541 08261423162D          

 43 46  0  0  0  0            999 V2000
   -3.7995   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519   -2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5121    1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -2.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -2.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113    2.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -1.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161    1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816   -1.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3213   -2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    2.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -0.9056    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5499    0.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -0.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    0.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421   -1.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.2992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5981    3.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    1.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1992    0.0000    0.0000 Co  0  2  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 18  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 32 16  1  0  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
M  CHG  3  35  -1  40  -1  43   2
M  END
> <DATABASE_ID>
T3D0664

> <DATABASE_NAME>
t3db

> <SMILES>
[Co++].CCC1=C2NC(\C=C3/[N-]\C(=C/C4=N/C(=C\C5=N\C(=C/2)\C(C)=C5CCC(O)=O)/C(CCC([O-])=O)=C4C)C(C)=C3CC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

> <INCHI_KEY>
GAOAFKCXYKOYCK-RGGAHWMASA-L

> <FORMULA>
C34H36CoN4O4

> <MOLECULAR_WEIGHT>
623.6072

> <EXACT_MASS>
623.206855854

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
66.54492467906783

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-cobalt(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
7.291282615229872

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.995074053562457

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5308297471967887

> <JCHEM_PKA_STRONGEST_BASIC>
4.949437844306657

> <JCHEM_POLAR_SURFACE_AREA>
131.89

> <JCHEM_REFRACTIVITY>
175.1708

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-cobalt(2+) ion 10-(2-carboxyethyl)-14-(2-carboxylatoethyl)-5,20-diethyl-4,9,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-21-ide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0664

> <NAME>
Cobalt(II) mesoporphyrin

> <CAS>
21158-51-0

> <SYNONYMS>
Cobalt mesoporphyrin; Cobalti protoporphyrin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cobalt Compound; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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