Mrv1572004161622382D          

 22 24  0  0  0  0            999 V2000
    1.3089    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    3.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    3.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    3.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 17  1  0  0  0  0
 19 12  2  0  0  0  0
 19 18  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002354

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCN(C)C)=C1/C2=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>
ODQWQRRAPPTVAG-BOPFTXTBSA-N

> <FORMULA>
C19H21NO

> <MOLECULAR_WEIGHT>
279.383

> <EXACT_MASS>
279.1623143

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.55342483817768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({3-[(2Z)-9-oxatricyclo[9.4.0.0³,⁸]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>
cis-doxepin

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2993

> <NAME>
Doxepin

> <CAS>
1668-19-5

> <SYNONYMS>
Adapin; Aponal; Cidoxepin; Curatin; curatin, lindo, doxepin, doxepinbiomo, stada, doxepin, quitaxon, doxepin teva, doxepin rph, espadox, doxepin hcl, prudoxin; Doxepine; Prudoxin; Quitaxon; Silenor; Sinequan; Zonalon

> <TYPES>
Organic Compound; Amine; Ether; Drug; Adrenergic Uptake Inhibitor; Antidepressive Agent, Tricyclic; Anti-Anxiety Agent; Antidepressant; Norepinephrine Reuptake Inhibitor; Antipruritic; Histamine Antagonist; Metabolite; Synthetic Compound; Antidepressive Agent

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