Mrv1652310281621022D          

  5  4  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 Cl  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
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM046159

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(Cl)=C/Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3/b3-2+

> <INCHI_KEY>
PPKPKFIWDXDAGC-NSCUHMNNSA-N

> <FORMULA>
C3H4Cl2

> <MOLECULAR_WEIGHT>
110.97

> <EXACT_MASS>
109.9690055

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
9.535840812934055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1,2-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.8135433473333331

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
25.3981

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dichloropropene

> <JCHEM_VEBER_RULE>
1

> <NAME>
(1E)-1,2-dichloroprop-1-ene

$$$$