Mrv1572004221604102D          

 19 20  0  0  0  0            999 V2000
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589    2.3151    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    2.8448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    1.2756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    2.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  3  0  0  0  0
 19 10  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017709

> <DATABASE_NAME>
chemdb

> <SMILES>
FC(F)(F)C1=C(Br)C(C#N)=C(N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H5BrClF3N2/c13-9-8(5-18)10(19-11(9)12(15,16)17)6-1-3-7(14)4-2-6/h1-4,19H

> <INCHI_KEY>
XNFIRYXKTXAHAC-UHFFFAOYSA-N

> <FORMULA>
C12H5BrClF3N2

> <MOLECULAR_WEIGHT>
349.54

> <EXACT_MASS>
347.927673

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
26.430324718136013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.647099509666666

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.94562094373507

> <JCHEM_POLAR_SURFACE_AREA>
39.58

> <JCHEM_REFRACTIVITY>
69.8309

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tralopyril

> <CAS>
122454-29-9

> <SYNONYMS>
4-bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

$$$$