Mrv1652306031608332D          

 33 35  0  0  0  0            999 V2000
    4.7352   10.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641    5.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220    5.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075    9.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0790   14.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2721   14.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075   10.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    7.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075    7.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    6.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075    6.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7819   12.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    9.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496   10.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931    8.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3340   13.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9750   12.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   13.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   10.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786   10.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075   12.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641   10.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931   11.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3075   11.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8950   13.7593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931    7.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1409   13.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    9.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6930   13.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3959   12.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1641    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0220    6.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   12.9747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  2  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 17  2  0  0  0  0
 22 14  2  0  0  0  0
 22 20  1  4  0  0  0
 23 19  1  0  0  0  0
 24 21  1  4  0  0  0
 24 23  2  0  0  0  0
 25 18  2  0  0  0  0
 26  8  1  0  0  0  0
 26  9  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 14  1  0  0  0  0
 29 27  2  0  0  0  0
 30 27  2  0  0  0  0
 31  2  1  0  0  0  0
 31 10  1  0  0  0  0
 32  3  1  0  0  0  0
 32 11  1  0  0  0  0
 33 21  1  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044772

> <DATABASE_NAME>
chemdb

> <SMILES>
COCCN(CCOC)C1=CC(N=C(C)O)=C(C=C1)N=NC1=C2C=C(C=CC2=NS1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N6O5S/c1-14(28)22-20-13-15(26(8-10-31-2)9-11-32-3)4-7-19(20)23-24-21-17-12-16(27(29)30)5-6-18(17)25-33-21/h4-7,12-13H,8-11H2,1-3H3,(H,22,28)

> <INCHI_KEY>
QBCBEQSWSOZGPB-UHFFFAOYSA-N

> <FORMULA>
C21H24N6O5S

> <MOLECULAR_WEIGHT>
472.52

> <EXACT_MASS>
472.152889071

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
49.59985976162748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzothiazol-3-yl)diazen-1-yl]phenyl}ethanimidic acid

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.809320074333335

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.864564972810335

> <JCHEM_PKA_STRONGEST_BASIC>
0.2906456658042277

> <JCHEM_POLAR_SURFACE_AREA>
137.71999999999997

> <JCHEM_REFRACTIVITY>
131.0145

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[bis(2-methoxyethyl)amino]-2-[2-(5-nitro-2,1-benzothiazol-3-yl)diazen-1-yl]phenyl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(5-(bis(2-methoxyethyl)amino)-2-((5-nitro-2,1-benzisothiazol-3-yl)azo)phenylacetamide

> <CAS>
105076-77-5

$$$$