Mrv1652306031608572D          

 64 71  0  0  0  0            999 V2000
    1.4289   12.3750    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
    0.7145   11.9625    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    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
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    2.8579    8.2500    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
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    5.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978    6.7709    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
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 27 11  1  0  0  0  0
 27 13  1  0  0  0  0
 28 12  1  0  0  0  0
 28 14  1  0  0  0  0
 29  7  2  0  0  0  0
 29  8  1  0  0  0  0
 30  9  2  0  0  0  0
 30 10  1  0  0  0  0
 31 15  1  0  0  0  0
 31 25  2  0  0  0  0
 32 16  1  0  0  0  0
 32 26  2  0  0  0  0
 33 25  1  0  0  0  0
 33 27  2  0  0  0  0
 34 26  1  0  0  0  0
 34 28  2  0  0  0  0
 41 29  1  4  0  0  0
 41 35  2  0  0  0  0
 42 30  1  4  0  0  0
 42 36  2  0  0  0  0
 43 31  1  4  0  0  0
 43 37  2  0  0  0  0
 44 32  1  4  0  0  0
 44 38  2  0  0  0  0
 45 35  1  0  0  0  0
 45 37  1  0  0  0  0
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 46 38  1  0  0  0  0
 47 35  1  0  0  0  0
 47 39  2  0  0  0  0
 48 36  1  0  0  0  0
 48 40  2  0  0  0  0
 49 37  1  0  0  0  0
 49 39  1  0  0  0  0
 50 38  1  0  0  0  0
 50 40  1  0  0  0  0
 51 17  1  0  0  0  0
 51 18  1  0  0  0  0
 51 39  1  0  0  0  0
 52 19  1  0  0  0  0
 52 20  1  0  0  0  0
 52 40  1  0  0  0  0
 59 21  1  0  0  0  0
 59 22  1  0  0  0  0
 60 23  1  0  0  0  0
 60 24  1  0  0  0  0
 61 33  1  0  0  0  0
 61 53  1  0  0  0  0
 61 54  2  0  0  0  0
 61 55  2  0  0  0  0
 62 34  1  0  0  0  0
 62 56  1  0  0  0  0
 62 57  2  0  0  0  0
 62 58  2  0  0  0  0
 63 11  1  0  0  0  0
 64 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045235

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\[H])C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N1CCOCC1)S(O)(=O)=O)C1=C(C=C(C=C1)N=C1NC(=NC2=CC=CC=C2)N=C(N1)N1CCOCC1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H40N12O8S2/c53-61(54,55)33-25-31(43-37-45-35(41-29-7-3-1-4-8-29)47-39(49-37)51-17-21-59-22-18-51)15-13-27(33)11-12-28-14-16-32(26-34(28)62(56,57)58)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52-19-23-60-24-20-52/h1-16,25-26H,17-24H2,(H,53,54,55)(H,56,57,58)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/b12-11+

> <INCHI_KEY>
YGUMVDWOQQJBGA-VAWYXSNFSA-N

> <FORMULA>
C40H40N12O8S2

> <MOLECULAR_WEIGHT>
880.96

> <EXACT_MASS>
880.253348644

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
92.4985509582179

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
5.10432091017756

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.062002582992066

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7757964118271046

> <JCHEM_PKA_STRONGEST_BASIC>
3.60776965602153

> <JCHEM_POLAR_SURFACE_AREA>
255.95999999999992

> <JCHEM_REFRACTIVITY>
237.7258

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

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

> <CAS>
24231-46-7

$$$$