Mrv1902 03041918292D          

 21 23  0  0  0  0            999 V2000
   -1.4289    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199   -1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14750

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC\C=C1\C2=CC=CC=C2COC2=C1C=CC=C2

> <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>
ODQWQRRAPPTVAG-BOPFTXTBSA-N

> <FORMULA>
C19H21NO

> <MOLECULAR_WEIGHT>
279.383

> <EXACT_MASS>
279.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55342483817769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
98.2448

> <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>
DB14750

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cidoxepin

> <SYNONYMS>
(Z)-Doxepin; Cidoxepin; Cidoxepina; Cidoxepinum

> <SALTS>
Cidoxepin hydrochloride

$$$$