Mrv1572011121511072D          

 20 23  0  0  0  0            999 V2000
   -0.4571    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143    0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1196    1.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273    0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -1.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -2.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09304

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC2=C(C1)C1=CC=CC=C1CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3

> <INCHI_KEY>
GVPIXRLYKVFFMK-UHFFFAOYSA-N

> <FORMULA>
C19H19N

> <MOLECULAR_WEIGHT>
261.368

> <EXACT_MASS>
261.151749616

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.491276869794092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-4-azatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),2(7),8,10,12,15,17-heptaene

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
3.9848667669999998

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.442712035072722

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
85.52590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
setiptiline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09304

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Setiptiline

> <SYNONYMS>
Setiptilina; Setiptiline; Setiptilinum

> <SALTS>
Setiptiline maleate

$$$$