Mrv1652306031609152D          

 29 30  0  0  0  0            999 V2000
    1.4289    0.0000    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
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    2.1434    3.7125    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    5.0013   -0.4125    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    3.5724    3.7125    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   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  1  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  4  0  0  0
 20 18  2  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  4  0  0  0
 22 21  2  0  0  0  0
 23 12  1  0  0  0  0
 24 10  2  0  0  0  0
 25 18  1  0  0  0  0
 26 23  2  0  0  0  0
 27 23  2  0  0  0  0
 28  2  1  0  0  0  0
 28 15  1  0  0  0  0
 29  3  1  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045428

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C=C(Cl)C=C1)N=C(O)C(N=NC1=C(OC)C=C(C=C1)N(=O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN4O6/c1-10(24)17(18(25)20-14-8-11(19)4-7-15(14)28-2)22-21-13-6-5-12(23(26)27)9-16(13)29-3/h4-9,17H,1-3H3,(H,20,25)

> <INCHI_KEY>
AYOFXUHULUCJBF-UHFFFAOYSA-N

> <FORMULA>
C18H17ClN4O6

> <MOLECULAR_WEIGHT>
420.81

> <EXACT_MASS>
420.083662

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94981559181734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-chloro-2-methoxyphenyl)-2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanimidic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.479663223333333

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.490687537400547

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.292545531994251

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0485395988087127

> <JCHEM_POLAR_SURFACE_AREA>
138.65999999999997

> <JCHEM_REFRACTIVITY>
108.2893

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-chloro-2-methoxyphenyl)-2-[2-(2-methoxy-4-nitrophenyl)diazen-1-yl]-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(5-chloro-2-methoxyphenyl)-2-[(2-methoxy-4-nitrophenyl)azo]-3-oxobutyramide

> <CAS>
15993-42-7

$$$$