Mrv0541 04191212172D          

 22 24  0  0  0  0            999 V2000
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   -0.7433    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
    0.4125    1.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -2.0625    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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    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 21  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  4  9  1  0  0  0  0
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 21 22  1  4  0  0  0
M  END
> <DRUGBANK_ID>
DB01142

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Doxepin

> <SYNONYMS>
Doxepin Hcl; Doxepin, Hydrochloride; Doxepina [INN-Spanish]; Doxepine; Doxepinum [INN-Latin]

> <BRANDS>
Adapin; Aponal; Curatin; Quitaxon; Sinequan; Triadapin; Zonalon

> <CHEMICAL_FORMULA>
C19H21NO

> <MOLECULAR_WEIGHT>
279.3761

> <EXACT_MASS>
279.162314299

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

> <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

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

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.84

> <ALOGPS_LOGS>
-3.9

> <JCHEM_POLARIZABILITY>
32.47

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
98.24

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

$$$$