Mrv1902 04171921232D          

 21 23  0  0  0  0            999 V2000
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   -1.4291    1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4910    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
    0.9267   -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
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   -0.9270   -1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3479   -0.5431    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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  8 17  1  0  0  0  0
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  7 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00872

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC\C=C1\C2=C(COC3=C1C=C(O)C=C3)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO2/c1-19-10-4-7-16-15-6-3-2-5-13(15)12-21-18-9-8-14(20)11-17(16)18/h2-3,5-9,11,19-20H,4,10,12H2,1H3/b16-7-

> <INCHI_KEY>
LUWRONBNZDYVBL-APSNUPSMSA-N

> <FORMULA>
C18H19NO2

> <MOLECULAR_WEIGHT>
281.355

> <EXACT_MASS>
281.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.780851566800578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.2540405808768753

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.704282684568149

> <JCHEM_PKA_STRONGEST_BASIC>
10.552987595367942

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
94.93100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[3-(methylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00872

> <NAME>
Hydroxydesmethyl doxepin

$$$$