Mrv1572004251606292D          

 29 31  0  0  0  0            999 V2000
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  8  1  0  0  0  0
 16 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  4  0  0  0
 19 16  2  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  4  0  0  0
 23 22  2  0  0  0  0
 24 14  1  0  0  0  0
 25  8  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 28 24  2  0  0  0  0
 29 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009669

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C(N=NC1=C(C=C(Cl)C=C1)N(=O)=O)C(O)=NC1=CC2=C(C=C1)N=C(O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN6O5/c1-8(25)15(23-22-12-4-2-9(18)6-14(12)24(28)29)16(26)19-10-3-5-11-13(7-10)21-17(27)20-11/h2-7,15H,1H3,(H,19,26)(H2,20,21,27)

> <INCHI_KEY>
DLQMNSDNQWLFSS-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN6O5

> <MOLECULAR_WEIGHT>
416.78

> <EXACT_MASS>
416.0635952

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
39.024946258527436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(2-hydroxy-1H-1,3-benzodiazol-6-yl)-3-oxobutanimidic acid

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
2.8610592072082603

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.472694894715557

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0399098990480473

> <JCHEM_PKA_STRONGEST_BASIC>
3.7355415158632317

> <JCHEM_POLAR_SURFACE_AREA>
169.10999999999999

> <JCHEM_REFRACTIVITY>
105.7276

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(4-chloro-2-nitrophenyl)diazen-1-yl]-N-(2-hydroxy-3H-1,3-benzodiazol-5-yl)-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Pigment Orange

> <CAS>
12236-62-3

> <SYNONYMS>
2-[(4-chloro-2-nitrophenyl)azo]-N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-oxobutyramide

$$$$