Mrv1902 03041918342D          

 23 24  0  0  0  0            999 V2000
    4.8655    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    2.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8264    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    2.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    2.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8415    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -1.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649   -1.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -0.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
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 22 23  1  4  0  0  0
M  END
> <DATABASE_ID>
DBSALT000059

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H]C(CCN(C)C)=C1C2=CC=CC=C2COC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H

> <INCHI_KEY>
MHNSPTUQQIYJOT-UHFFFAOYSA-N

> <FORMULA>
C19H22ClNO

> <MOLECULAR_WEIGHT>
315.837

> <EXACT_MASS>
315.138992038

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47137124857041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine hydrochloride

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.8399740746666673

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760738298749509

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
98.24480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-bis(acetyloxy)-9a,11a-dimethyl-8-(1-methylpiperidin-1-ium-1-yl)-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-methylpiperidin-1-ium dibromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000059

> <NAME>
Doxepin hydrochloride

> <DRUG_DRUGBANK_ID>
DB01142

> <DRUG_NAME>
Doxepin

> <CAS_NUMBER>
1229-29-4

> <UNII>
3U9A0FE9N5

$$$$