Mrv1652306031607412D          

 28 32  0  0  0  0            999 V2000
    5.7750   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.0329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  2  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22  8  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044092

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC2=C(NC3=C4C(=O)C5=CC=CC=C5C(=O)C4=C(Cl)C=C3C2=O)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H8Cl3NO3/c22-8-5-11-17(14(24)6-8)25-18-12(19(11)26)7-13(23)15-16(18)21(28)10-4-2-1-3-9(10)20(15)27/h1-7H,(H,25,26)

> <INCHI_KEY>
SQAQTWYUQXFOMH-UHFFFAOYSA-N

> <FORMULA>
C21H8Cl3NO3

> <MOLECULAR_WEIGHT>
428.65

> <EXACT_MASS>
426.9569762

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
41.064359031401594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,12-trichloro-5,6,11,14-tetrahydro-5-azapentaphene-6,11,14-trione

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
6.956873100333333

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.49952791082185

> <JCHEM_PKA_STRONGEST_BASIC>
-6.527959912364634

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
108.56909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,12-trichloro-5H-5-azapentaphene-6,11,14-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ponsol Red Violet 2RNX

> <CAS>
6373-31-5

$$$$