Mrv1652306031608402D          

 53 57  0  0  0  0            999 V2000
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    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125   -5.8855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 12  1  1  0  0  0  0
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 29 26  1  0  0  0  0
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 50 16  1  0  0  0  0
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 53 49  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044909

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(=C(C=C1)N=C1NC(NC(Cl)=N1)=NC1=C2C(O)=C(\N=N\C3=C(C=C(C)C(C)=C3)S(O)(=O)=O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H24ClN7O13S4/c1-12-4-5-17(20(6-12)51(41,42)43)30-27-32-26(29)33-28(34-27)31-19-11-16(50(38,39)40)9-15-10-22(53(47,48)49)24(25(37)23(15)19)36-35-18-7-13(2)14(3)8-21(18)52(44,45)46/h4-11,37H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)/b36-35+

> <INCHI_KEY>
LWZDHUFESVTWHS-ULDVOPSXSA-N

> <FORMULA>
C28H24ClN7O13S4

> <MOLECULAR_WEIGHT>
830.23

> <EXACT_MASS>
829.0003463

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
78.16170205172007

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({6-chloro-4-[(4-methyl-2-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(E)-2-(4,5-dimethyl-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.6203361515404031

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
-2.787170146622758

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.271847863651364

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5273515012034692

> <JCHEM_POLAR_SURFACE_AREA>
323.57

> <JCHEM_REFRACTIVITY>
196.67610000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-chloro-6-[(4-methyl-2-sulfophenyl)imino]-1,3-dihydro-1,3,5-triazin-2-ylidene}amino)-3-[(E)-2-(4,5-dimethyl-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[4-chloro-6-(4-methyl-2-sulfophenylamino)-1,3,5-triazin-2-ylamino]-6-(4,5-dimethyl-2-sulfophenylazo)-5-hydroxynaphthalene-2,7-disulfonate

$$$$