Mrv1572004251604412D          

 20 21  0  0  0  0            999 V2000
   -0.8536    5.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496    4.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9969    4.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1631    6.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    5.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    7.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    6.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    4.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311    5.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    7.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    4.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    4.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774    3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    8.1108    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260    2.6203    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    3.4399    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0424    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    5.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19  9  1  4  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008247

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1(C(C)C1(Cl)Cl)C(O)=NC(C)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)

> <INCHI_KEY>
RXDMAYSSBPYBFW-UHFFFAOYSA-N

> <FORMULA>
C15H18Cl3NO

> <MOLECULAR_WEIGHT>
334.67

> <EXACT_MASS>
333.0453973

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.252323302687344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboximidic acid

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.7561069179999995

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2179139091195195

> <JCHEM_PKA_STRONGEST_BASIC>
2.148281900348461

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
84.8065

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carpropamid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carpropamid

> <CAS>
104030-54-8

$$$$