Mrv1652311211718432D          

 22 24  0  0  0  0            999 V2000
   -1.9194    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    0.2114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    0.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419   -0.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    3.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    0.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806   -0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    0.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181    0.2113    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 11  2  0  0  0  0
 15  4  1  0  0  0  0
  5 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 17  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042862

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=C(C\C(=C/CN2CCCC2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/b19-12+

> <INCHI_KEY>
WDYYVNNRTDZKAZ-XDHOZWIPSA-N

> <FORMULA>
C20H22ClN

> <MOLECULAR_WEIGHT>
311.85

> <EXACT_MASS>
311.1440774

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67292382440608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2E)-4-(4-chlorophenyl)-3-phenylbut-2-en-1-yl]pyrrolidine

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.412167641999999

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.909880536856198

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
96.24310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C20H22ClN

> <JCHEM_VEBER_RULE>
1

> <NAME>
pyrrobutamine

> <CAS>
91-82-7

$$$$