Mrv0541 02241204572D          

 21 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  3  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0680

> <DATABASE_NAME>
t3db

> <SMILES>
[Co].O=C1C=CC=C\C1=C\NCCN\C=C1\C=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O2.Co/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;/h1-8,11-12,17-18H,9-10H2;/b13-11-,14-12-;

> <INCHI_KEY>
FIONSUNUNBIGCA-MJBGKLQRSA-N

> <FORMULA>
C16H16CoN2O2

> <MOLECULAR_WEIGHT>
327.2436

> <EXACT_MASS>
327.05437796

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.361924916484263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-6-({[2-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)ethyl]amino}methylidene)cyclohexa-2,4-dien-1-one cobalt

> <JCHEM_LOGP>
1.3892565740000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.781708387075765

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
84.52099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
salen ligand cobalt

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0680

> <NAME>
Salcomine

> <CAS>
14167-18-1

> <SYNONYMS>
(N,N'-ethylenebis(salicylaldehyde iminato))cobalt(II); (N,N'-ethylenebis(salicylideniminato))cobalt; Bis(salicylaldehyde)ethylenedIImine cobalt(II); Co(SALEN)2; Ethylenebis(salicylimine) cobalt(II) salt; N, N'-ethylenebis(salicylideniminato)cobalt(II); N,N'-bis(salicylidene)ethylenediaminocobalt(II); N,N'-bis(salicylidene)ethylenedIIminocobalt(II); N,N'-disalicylidene-ethylenediamine cobalt(II) salt; N,N'-ethylenebis(salicylideneiminato)-Cobalt; N,N'-ethylenebis(salicylideneiminato)cobalt; N,N'-ethylenebis(salicylideniminato)cobalt(II); N,N-bis(salicylidene)ethylenedIIminocobalt(II); Salcomin; Salcomine powder; Salicylaldehyde ethylenedIImine cobalt; {[N,N'-ethylenebis(salicylaldehyde} iminato)\]cobalt(II); {[N,} N'-ethylenebis(salicylideniminato)\]cobalt

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

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