Mrv1652306031607582D          

 66 73  0  0  0  0            999 V2000
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   20.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   18.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   18.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   18.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   17.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   13.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   12.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   15.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717   16.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613   15.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425   13.8541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 22 21  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 31 13  2  0  0  0  0
 31 14  1  0  0  0  0
 32 15  2  0  0  0  0
 32 16  1  0  0  0  0
 33 17  2  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 34 20  1  0  0  0  0
 35 25  1  0  0  0  0
 35 27  2  0  0  0  0
 36 26  1  0  0  0  0
 36 28  2  0  0  0  0
 37 27  1  0  0  0  0
 37 29  2  0  0  0  0
 38 28  1  0  0  0  0
 38 30  2  0  0  0  0
 45 31  1  4  0  0  0
 45 39  2  0  0  0  0
 46 32  1  4  0  0  0
 46 40  2  0  0  0  0
 47 33  1  4  0  0  0
 47 41  2  0  0  0  0
 48 34  1  4  0  0  0
 48 42  2  0  0  0  0
 49 35  1  0  0  0  0
 49 43  2  0  0  0  0
 50 36  1  0  0  0  0
 50 44  2  0  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
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 52 42  1  0  0  0  0
 53 39  1  0  0  0  0
 53 43  1  0  0  0  0
 54 40  1  0  0  0  0
 54 43  1  0  0  0  0
 55 41  1  0  0  0  0
 55 44  1  0  0  0  0
 56 42  1  0  0  0  0
 56 44  1  0  0  0  0
 63 37  1  0  0  0  0
 63 57  1  0  0  0  0
 63 58  2  0  0  0  0
 63 59  2  0  0  0  0
 64 38  1  0  0  0  0
 64 60  1  0  0  0  0
 64 61  2  0  0  0  0
 64 62  2  0  0  0  0
 65 21  1  0  0  0  0
 66 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044265

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(NC(N1)=NC1=CC=CC=C1)=NC1=CC=CC=C1)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(NC(N1)=NC1=CC=CC=C1)=NC1=CC=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H36N12O6S2/c57-63(58,59)37-27-35(49-43-53-39(45-31-13-5-1-6-14-31)51-40(54-43)46-32-15-7-2-8-16-32)25-23-29(37)21-22-30-24-26-36(28-38(30)64(60,61)62)50-44-55-41(47-33-17-9-3-10-18-33)52-42(56-44)48-34-19-11-4-12-20-34/h1-28H,(H,57,58,59)(H,60,61,62)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56)/b22-21+

> <INCHI_KEY>
HRHCYUBSBRXMIN-QURGRASLSA-N

> <FORMULA>
C44H36N12O6S2

> <MOLECULAR_WEIGHT>
892.97

> <EXACT_MASS>
892.232219275

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
95.62910810371639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-[(E)-2-(4-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
3.3471318764497733

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.0421157931902965

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7587525443129026

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3111403393446377

> <JCHEM_POLAR_SURFACE_AREA>
255.07999999999996

> <JCHEM_REFRACTIVITY>
252.5710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-[(E)-2-(4-{[4,6-bis(phenylimino)-1,3,5-triazinan-2-ylidene]amino}-2-sulfophenyl)ethenyl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4'-bis[(4,6-dianilino-1,3,5-triazin-2-yl)amino]stilbene-2,2'-disulphonate

$$$$