Mrv1652306031608092D          

 60 65  0  0  0  0            999 V2000
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    4.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12 11  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 24 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25  7  2  0  0  0  0
 25  8  1  0  0  0  0
 26  9  2  0  0  0  0
 26 10  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  2  0  0  0  0
 28 16  1  0  0  0  0
 28 22  2  0  0  0  0
 29 21  1  0  0  0  0
 29 23  2  0  0  0  0
 30 22  1  0  0  0  0
 30 24  2  0  0  0  0
 37 17  1  4  0  0  0
 37 31  2  0  0  0  0
 38 18  1  4  0  0  0
 38 32  2  0  0  0  0
 39 25  1  4  0  0  0
 39 33  2  0  0  0  0
 40 26  1  4  0  0  0
 40 34  2  0  0  0  0
 41 27  1  4  0  0  0
 41 35  2  0  0  0  0
 42 28  1  4  0  0  0
 42 36  2  0  0  0  0
 43 31  1  0  0  0  0
 43 33  1  0  0  0  0
 44 32  1  0  0  0  0
 44 34  1  0  0  0  0
 45 31  1  0  0  0  0
 45 35  1  0  0  0  0
 46 32  1  0  0  0  0
 46 36  1  0  0  0  0
 47 33  1  0  0  0  0
 47 35  1  0  0  0  0
 48 34  1  0  0  0  0
 48 36  1  0  0  0  0
 49 19  1  0  0  0  0
 50 20  1  0  0  0  0
 57 29  1  0  0  0  0
 57 51  1  0  0  0  0
 57 52  2  0  0  0  0
 57 53  2  0  0  0  0
 58 30  1  0  0  0  0
 58 54  1  0  0  0  0
 58 55  2  0  0  0  0
 58 56  2  0  0  0  0
 59 11  1  0  0  0  0
 60 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044385

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N12O8S2/c49-19-17-37-31-43-33(39-25-7-3-1-4-8-25)47-35(45-31)41-27-15-13-23(29(21-27)57(51,52)53)11-12-24-14-16-28(22-30(24)58(54,55)56)42-36-46-32(38-18-20-50)44-34(48-36)40-26-9-5-2-6-10-26/h1-16,21-22,49-50H,17-20H2,(H,51,52,53)(H,54,55,56)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b12-11+

> <INCHI_KEY>
UCYJMVLISUTARN-VAWYXSNFSA-N

> <FORMULA>
C36H36N12O8S2

> <MOLECULAR_WEIGHT>
828.88

> <EXACT_MASS>
828.222048515

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
86.95619851030281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-0.9358408824468989

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.0268825275818623

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7438886527783977

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08874662179989379

> <JCHEM_POLAR_SURFACE_AREA>
295.53999999999996

> <JCHEM_REFRACTIVITY>
221.57200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4,4'-bis[[4-anilino-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]stilbene-2,2'-disulfonic acid

$$$$