Mrv1652306031608332D          

 33 34  0  0  0  0            999 V2000
   -0.0000   -3.3000    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
   -0.7145    0.4125    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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
   -4.2868   -2.4750    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    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
   -0.7145   -2.0625    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
    0.7145   -1.2375    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
   -5.0013   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
   -1.4289   -0.8250    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
   -1.4289   -2.4750    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
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 11  1  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  2  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  3  0  0  0  0
 23  4  1  0  0  0  0
 23 18  1  0  0  0  0
 24  5  1  4  0  0  0
 24 19  2  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 26  2  0  0  0  0
 28  6  1  0  0  0  0
 29  7  1  0  0  0  0
 33 15  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044763

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(\N=N\C2=C(Cl)C=C(Cl)C=C2S(O)(=O)=O)C(NC(NCCCO)=C1C#N)=NCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C19H22Cl2N6O5S/c1-11-13(10-22)18(23-4-2-6-28)25-19(24-5-3-7-29)16(11)26-27-17-14(21)8-12(20)9-15(17)33(30,31)32/h8-9,28-29H,2-7H2,1H3,(H2,23,24,25)(H,30,31,32)/b27-26+

> <INCHI_KEY>
IPBUSLBXPDZYKV-CYYJNZCTSA-N

> <FORMULA>
C19H22Cl2N6O5S

> <MOLECULAR_WEIGHT>
517.38

> <EXACT_MASS>
516.0749444

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
51.22004486785417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichloro-2-[(E)-2-{5-cyano-6-[(3-hydroxypropyl)amino]-2-[(3-hydroxypropyl)imino]-4-methyl-1,2-dihydropyridin-3-yl}diazen-1-yl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-0.10542842526018287

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.038572864449886

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.0652611673119905

> <JCHEM_PKA_STRONGEST_BASIC>
1.9162616159885713

> <JCHEM_POLAR_SURFACE_AREA>
179.76

> <JCHEM_REFRACTIVITY>
136.80900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-2-[(E)-2-{5-cyano-6-[(3-hydroxypropyl)amino]-2-[(3-hydroxypropyl)imino]-4-methyl-1H-pyridin-3-yl}diazen-1-yl]benzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5-dichloro-2-(5-cyano-2,6-bis(3-hydroxypropylamino)-4-methylpyridin-3-ylazo)benzenesulfonic acid

$$$$