Mrv1909 01012021082D          

 21 22  0  0  0  0            999 V2000
   -0.9055   -3.3152    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    1.2222    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    2.3492    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    2.4597    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9055    1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    3.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    0.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    1.6347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9359    0.9203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3484    1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  6  0  0  0
  5 12  2  0  0  0  0
  7 12  1  0  0  0  0
 14  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04458

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(NC(=O)[C@@]1([C@@H](C)C1(Cl)Cl)[S@](C)=O)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8?,9-,13-,21+/m1/s1

> <INCHI_KEY>
VMASMYSTIDDLTO-GQIKNNMKSA-N

> <FORMULA>
C14H16BrCl2NO2S

> <MOLECULAR_WEIGHT>
413.15

> <EXACT_MASS>
410.946218

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0632357387372679e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
35.91304775205314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R)-N-[1-(4-bromophenyl)ethyl]-2,2-dichloro-1-[(S)-methanesulfinyl]-3-methylcyclopropane-1-carboxamide

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.1815608753333335

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.973365816201467

> <JCHEM_PKA_STRONGEST_BASIC>
-5.881084347972662

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
91.42070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04458

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,2-Dichloro-1-methanesulfinyl-3-methyl-cyclopropanecarboxylic acid [1-(4-bromo-phenyl)-ethyl]-amide

$$$$