Mrv1652306031609142D          

 29 30  0  0  0  0            999 V2000
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296    7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046    9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  4  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  2  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  1  4  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 22 12  2  0  0  0  0
 23 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  2  0  0  0  0
 29 13  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045413

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC=CC=C1N=C(O)CC(=O)C\N=N\C1=C(C=C(C=C1)S(O)(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N4O7S/c1-11-4-2-3-5-14(11)19-17(23)8-12(22)10-18-20-15-7-6-13(29(26,27)28)9-16(15)21(24)25/h2-7,9H,8,10H2,1H3,(H,19,23)(H,26,27,28)/b20-18+

> <INCHI_KEY>
XLTOGBLPHZIBGF-CZIZESTLSA-N

> <FORMULA>
C17H16N4O7S

> <MOLECULAR_WEIGHT>
420.4

> <EXACT_MASS>
420.073970045

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
39.594616949339574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-methylphenyl)-4-[(E)-2-(2-nitro-4-sulfophenyl)diazen-1-yl]-3-oxobutanimidic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
3.51196417958393

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.700222682515618

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.1228283389747187

> <JCHEM_PKA_STRONGEST_BASIC>
1.3094896952599513

> <JCHEM_POLAR_SURFACE_AREA>
174.56999999999996

> <JCHEM_REFRACTIVITY>
106.58579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-methylphenyl)-4-[(E)-2-(2-nitro-4-sulfophenyl)diazen-1-yl]-3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[[1-[[(2-methylphenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitrobenzenesulphonic acid

> <CAS>
12286-66-7

$$$$