Mrv0541 02241205422D          

 23 25  0  0  0  0            999 V2000
   -0.2681   -3.0956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0245   -2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -0.6760    0.0000 Co  0  0  0  0  0  0  0  0  0  0  0  0
    3.3509   -0.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4902   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3045   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5971   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753   -2.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -3.0956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -3.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374   -4.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -3.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -3.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8388   -2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 16  1  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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
  6 23  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1404

> <DATABASE_NAME>
t3db

> <SMILES>
FC1=CC=CC2=C1\C=N\CC\N=C\C1=C(F)C=CC=C1O[Co]O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F2N2O2.Co/c17-13-3-1-5-15(21)11(13)9-19-7-8-20-10-12-14(18)4-2-6-16(12)22;/h1-6,9-10,21-22H,7-8H2;/q;+2/p-2/b19-9+,20-10+;

> <INCHI_KEY>
VUNNDCACJFYYFK-HCURTGQUSA-L

> <FORMULA>
C16H12CoF2N2O2

> <MOLECULAR_WEIGHT>
361.2087

> <EXACT_MASS>
361.019884242

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.450148867968238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11E,15E)-9,18-difluoro-2,4-dioxa-12,15-diaza-3-cobaltatricyclo[15.4.0.0⁵,¹⁰]henicosa-1(17),5,7,9,11,15,18,20-octaene

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.635

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.177724813632914

> <JCHEM_POLAR_SURFACE_AREA>
43.18

> <JCHEM_REFRACTIVITY>
79.18840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E,15E)-9,18-difluoro-2,4-dioxa-12,15-diaza-3-cobaltatricyclo[15.4.0.0⁵,¹⁰]henicosa-1(17),5,7,9,11,15,18,20-octaene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1404

> <NAME>
Bis(3-fluorosalicylaldehyde)-ethylenediimine-cobalt

> <CAS>
62207-76-5

> <SYNONYMS>
Fluomine; N,N'-Ethylenebis(3-fluorosalicylideneiminato)cobalt (II)

> <TYPES>
Organic Compound; Amine; Cobalt Compound; Organofluoride; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

$$$$