Mrv1652306031606342D          

 24 27  0  0  0  0            999 V2000
   -0.6488    4.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    3.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    4.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    3.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    2.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    2.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.1544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    2.4451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    4.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    2.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 13  2  0  0  0  0
 16  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  7  2  0  0  0  0
 18 15  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 22 19  1  0  0  0  0
 23  1  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043072

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCC(CC1)C1(O)C2=CC=C(Cl)C=C2CCC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H23ClN2O/c1-23-11-8-16(9-12-23)20(24)18-7-6-17(21)13-15(18)5-4-14-3-2-10-22-19(14)20/h2-3,6-7,10,13,16,24H,4-5,8-9,11-12H2,1H3

> <INCHI_KEY>
HSLLZISLOQPUNP-UHFFFAOYSA-N

> <FORMULA>
C20H23ClN2O

> <MOLECULAR_WEIGHT>
342.87

> <EXACT_MASS>
342.1498911

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.969091909052764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.5979316710000004

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.586920651737316

> <JCHEM_PKA_STRONGEST_BASIC>
8.45116459279156

> <JCHEM_POLAR_SURFACE_AREA>
36.36

> <JCHEM_REFRACTIVITY>
98.0725

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-11-ol, 8-chloro-6,11-dihydro-11-(1-methyl-4-piperidinyl)-

> <CAS>
38089-93-9

$$$$