455
  Mrv1652305271900192D          

 27 30  0  0  0  0            999 V2000
    1.6500    2.6662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1801    1.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7428    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5304   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448   -3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023577

> <DATABASE_NAME>
foodb

> <SMILES>
CCOC(=O)N1CCC(CC1)=C1C2=C(CCC3=C1N=CC=C3)C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3

> <INCHI_KEY>
JCCNYMKQOSZNPW-UHFFFAOYSA-N

> <FORMULA>
C22H23ClN2O2

> <MOLECULAR_WEIGHT>
382.883

> <EXACT_MASS>
382.144805697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.675132935182525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.554579307

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.333617086511285

> <JCHEM_POLAR_SURFACE_AREA>
42.43

> <JCHEM_REFRACTIVITY>
116.9769

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023577

> <GENERIC_NAME>
Loratadine

$$$$