Mrv0541 02241211512D          

 53 56  0  0  0  0            999 V2000
    1.0717   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -3.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    2.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.2924    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -3.6576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -3.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -3.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.3575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9291   -0.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166   -0.0550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3416   -1.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -2.0075    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -2.7225    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6280    3.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    4.1800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    4.5925    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8030    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164    1.4451    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 31  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
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  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 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  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 50  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 42  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 46  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 45 46  2  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  CHG  5  21   1  41  -1  48  -1  51  -1  53   3
M  END
> <DATABASE_ID>
CHEM032552

> <DATABASE_NAME>
chemdb

> <SMILES>
[Al+3].CCN(CC1=CC(=CC=C1)S([O-])(=O)=O)C1=CC=C(C=C1)C(C1=CC(=C(O)C=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O10S3.Al/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)31-16-11-28(12-17-31)37(30-15-20-35(40)36(23-30)52(47,48)49)29-13-18-32(19-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);/q;+3/p-2

> <INCHI_KEY>
FFYCBNFPIFHNIP-UHFFFAOYSA-L

> <FORMULA>
C37H34AlN2O10S3

> <MOLECULAR_WEIGHT>
789.85

> <EXACT_MASS>
789.119095829

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
78.11896869849421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aluminium(3+) ion 5-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzene-1-sulfonate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.9709745198128505

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8765598287160232

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3810909260468796

> <JCHEM_PKA_STRONGEST_BASIC>
3.5250192552097626

> <JCHEM_POLAR_SURFACE_AREA>
198.07999999999998

> <JCHEM_REFRACTIVITY>
220.781

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aluminium(3+) ion 5-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)methyl]-2-hydroxybenzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fast green FCF aluminium salt

$$$$