Mrv0541 04191212172D          

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   -0.7433    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9269    1.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152    1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3200    0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01142

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO/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/b17-11-

> <INCHI_KEY>
InChIKey=ODQWQRRAPPTVAG-BOPFTXTBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.471370833777634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
279.162314299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propyl)amine

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.8399740746666673

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
279.3761

> <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>
dimethyl(3-{9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}propyl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01142

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Doxepin

> <BRANDS>
Adapin; Aponal; Curatin; Doxepine; Prudoxin; Quitaxon; Silenor ; Sinequan; Zonalon

> <SALTS>
Doxepin Hydrochloride 

$$$$