Mrv1909 09171922012D          

 23 26  0  0  0  0            999 V2000
    0.4125    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    1.4213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083    1.4213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  9  2  0  0  0  0
 14  2  1  0  0  0  0
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 15  3  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  4  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  2  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  0  0  0  0
 22 19  2  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02787

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CN=C2C(CCC3=CC(Cl)=CC=C3C2=C2CCNCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClN2O/c20-15-3-4-17-13(9-15)1-2-14-10-16(23)11-22-19(14)18(17)12-5-7-21-8-6-12/h3-4,9-11,21,23H,1-2,5-8H2

> <INCHI_KEY>
NDFMTPISBHBIKE-UHFFFAOYSA-N

> <FORMULA>
C19H19ClN2O

> <MOLECULAR_WEIGHT>
326.82

> <EXACT_MASS>
326.1185909

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45317457839619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.888908152996857

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.81894686784518

> <JCHEM_PKA_STRONGEST_BASIC>
9.786109461412563

> <JCHEM_POLAR_SURFACE_AREA>
45.150000000000006

> <JCHEM_REFRACTIVITY>
103.0197

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02787

> <NAME>
3-hydroxydesloratadine

> <UNII>
3H9FFN759V

$$$$