Mrv0541 02241221062D          

 45 48  0  0  0  0            999 V2000
   -2.9027    3.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4703    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158    1.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443   -0.7752    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -0.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9303   -0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396    0.9383    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7057    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5881    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9225    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    2.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    2.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8058    0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -2.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546   -2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -3.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4722    0.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  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
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 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
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  2  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  9 41  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  2  0  0  0  0
  4 44  1  0  0  0  0
M  CHG  3  11  -1  21  -1  45   2
M  END
> <DATABASE_ID>
CHEM007496

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cu++].CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C([N-]1)\C(CC(O)=O)=C1/N=C(/C=C3\[N-]/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2

> <INCHI_KEY>
ZDOYGJNADZJRFB-UHFFFAOYSA-L

> <FORMULA>
C34H34CuN4O6

> <MOLECULAR_WEIGHT>
658.203

> <EXACT_MASS>
657.177435919

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
64.71854815913105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
copper(2+) ion 19-carboxy-15-(2-carboxyethyl)-17-(carboxymethyl)-9-ethenyl-4-ethyl-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaene-21,23-diide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.237542243557508

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6527200882059487

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.026917486433385

> <JCHEM_PKA_STRONGEST_BASIC>
4.9599844365689005

> <JCHEM_POLAR_SURFACE_AREA>
163.46

> <JCHEM_REFRACTIVITY>
167.12270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion 19-carboxy-15-(2-carboxyethyl)-17-(carboxymethyl)-9-ethenyl-4-ethyl-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM COPPER CHLOROPHYLLIN

> <CAS>
28302-36-5

$$$$