Mrv1909 02022018062D          

 20 21  0  0  0  0            999 V2000
   -1.1148   -0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293   -0.0848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5472    0.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9151    1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597    0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418    1.3224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741    0.1346    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -1.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -0.4973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0287   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7431   -0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.1527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7431    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3141   -1.3224    0.0000 C   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
  3  4  1  6  0  0  0
  5  3  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  6  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 13 19  2  0  0  0  0
 12 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02946

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@]1([C@@H](C)C1(Cl)Cl)C(=O)N[C@H](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)/t9-,10-,14+/m1/s1

> <INCHI_KEY>
RXDMAYSSBPYBFW-RULNRJAQSA-N

> <FORMULA>
C15H18Cl3NO

> <MOLECULAR_WEIGHT>
334.669

> <EXACT_MASS>
333.045397324

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008306565865110471

> <JCHEM_AVERAGE_POLARIZABILITY>
33.35191827562821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
5.7561069179999995

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
6.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(aminomethyl)-1-(carboxymethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02946

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carpropamide

> <SYNONYMS>
(1S,3R)-2,2-dichloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropanecarboxamide

$$$$