Mrv1572004251603072D          

 23 26  0  0  0  0            999 V2000
    4.2162    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9120    0.2172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -3.3453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.2172    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
 14 10  2  0  0  0  0
 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>
CHEM021429

> <DATABASE_NAME>
chemdb

> <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[9.4.0.0³,⁸]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[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Hydroxy Desloratadine

$$$$