Mrv1572004221604552D          

 29 30  0  0  0  0            999 V2000
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   -3.2726    1.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890    0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3651    2.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1908   -1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -3.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6959    1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -2.4177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3378    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7177    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
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 22 20  1  0  0  0  0
 23  9  2  0  0  0  0
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 26 13  1  0  0  0  0
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 26 23  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018524

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.Cl.OCCN1CCN(CCCN2C3=CC=CC=C3C=CC3=CC=CC=C23)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N3O.2ClH/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26;;/h1-4,6-11,27H,5,12-19H2;2*1H

> <INCHI_KEY>
DLTOEESOSYKJBK-UHFFFAOYSA-N

> <FORMULA>
C23H31Cl2N3O

> <MOLECULAR_WEIGHT>
436.42

> <EXACT_MASS>
435.184418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.64704881605617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(3-{2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}propyl)piperazin-1-yl]ethan-1-ol dihydrochloride

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.239064704666667

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593098120716249

> <JCHEM_PKA_STRONGEST_BASIC>
8.260889673792214

> <JCHEM_POLAR_SURFACE_AREA>
29.950000000000003

> <JCHEM_REFRACTIVITY>
114.06459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
opipramol dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Opipramol dihydrochloride

> <CAS>
909-39-7

$$$$