Mrv0541 09211104382D          

 33 36  0  0  0  0            999 V2000
    1.4155    2.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    3.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    3.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2114    3.8946    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3228    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053    1.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    1.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    1.3006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892    0.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2238   -0.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933   -1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -0.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2356    1.9915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    3.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476    1.8847    0.0000 H   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
  1 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2830

> <SMILES>
OC1(N2CCN=C2C2=CC=CC=C12)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2

> <INCHI_KEY>
InChIKey=ZPXSCAKFGYXMGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.509482669895437

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
284.071640755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H13ClN2O

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-2H,3H,5H-imidazo[2,1-a]isoindol-5-ol

> <JCHEM_LOGP>
3.4352790006666662

> <JCHEM_MASS>
284.74

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
79.42210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_TRADITIONAL_IUPAC>
mazindol

$$$$