Mrv1652306031607432D          

 24 27  0  0  0  0            999 V2000
    2.6312    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    3.1385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -4.4734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015274

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC(=C2C(O)=NC(=C12)C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H10Cl2N2O2/c19-11-5-1-9(2-6-11)15-13-14(18(24)21-15)16(22-17(13)23)10-3-7-12(20)8-4-10/h1-8H,(H,21,24)(H,22,23)

> <INCHI_KEY>
JNNHVXMCVRYTTN-UHFFFAOYSA-N

> <FORMULA>
C18H10Cl2N2O2

> <MOLECULAR_WEIGHT>
357.19

> <EXACT_MASS>
356.011933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
36.501386141308885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(4-chlorophenyl)pyrrolo[3,4-c]pyrrole-1,4-diol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.8606368873333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.965428862646508

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3733763924371445

> <JCHEM_PKA_STRONGEST_BASIC>
1.7149671810917893

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
95.1826

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(4-chlorophenyl)pyrrolo[3,4-c]pyrrole-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(4-chlorophenyl)-2,5-dihydro-

> <CAS>
84632-65-5

> <SYNONYMS>
3,6-bis(4-chlorophenyl)-2,5-dihydropyrrolo[3,4-c]pyrrol-1,4-dione

$$$$