Mrv1652306031608362D          

 43 47  0  0  0  0            999 V2000
    9.1814    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467   -4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -7.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1767   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -4.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -2.9491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4669    2.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5926   -2.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -0.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  2  0  0  0  0
 16  2  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18  9  2  0  0  0  0
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 19 11  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  2  0  0  0  0
 28 19  1  0  0  0  0
 29 25  1  0  0  0  0
 30 17  1  4  0  0  0
 30 26  2  0  0  0  0
 31 25  2  0  0  0  0
 31 26  1  0  0  0  0
 32 25  1  0  0  0  0
 32 27  2  0  0  0  0
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 34 20  1  0  0  0  0
 35 23  1  0  0  0  0
 35 34  2  0  0  0  0
 36 16  2  0  0  0  0
 37  3  1  0  0  0  0
 37 18  1  0  0  0  0
 37 27  1  0  0  0  0
 38 21  1  0  0  0  0
 38 24  1  0  0  0  0
 38 36  1  0  0  0  0
 39 24  1  0  0  0  0
 43 22  1  0  0  0  0
 43 40  1  0  0  0  0
 43 41  2  0  0  0  0
 43 42  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044835

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(C1=CC=CC=C1)C1=NC(Cl)=NC(N1)=NC1=CC(\N=N\C2=C(O)N(N=C2C)C2=CC=CC=C2Cl)=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H23Cl2N9O4S/c1-3-37(18-9-5-4-6-10-18)27-32-25(29)31-26(33-27)30-17-13-14-22(43(40,41)42)20(15-17)34-35-23-16(2)36-38(24(23)39)21-12-8-7-11-19(21)28/h4-15,39H,3H2,1-2H3,(H,40,41,42)(H,30,31,32,33)/b35-34+

> <INCHI_KEY>
UHDZDQJVHIAUHE-XAHDOWKMSA-N

> <FORMULA>
C27H23Cl2N9O4S

> <MOLECULAR_WEIGHT>
640.5

> <EXACT_MASS>
639.0970768

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
63.62521768395368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4-chloro-6-[ethyl(phenyl)amino]-1,2-dihydro-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[1-(2-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
6.31102798317888

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.143377171940106

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.902988946191475

> <JCHEM_PKA_STRONGEST_BASIC>
2.0476990789843987

> <JCHEM_POLAR_SURFACE_AREA>
169.48999999999998

> <JCHEM_REFRACTIVITY>
168.99610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-chloro-6-[ethyl(phenyl)amino]-1H-1,3,5-triazin-2-ylidene}amino)-2-[(E)-2-[1-(2-chlorophenyl)-5-hydroxy-3-methylpyrazol-4-yl]diazen-1-yl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-(4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-ylamino)-2-(1-(2-chlorophenyl)-5-hydroxy-3-methyl-1H-pyrazol-4-ylazo)benzenesulfonic acid

$$$$