5205
  -OEChem-10051722083D

 39 42  0     1  0  0  0  0  0999 V2000
    3.2989   -1.0439    0.5113 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.5152   -1.1270   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    0.0774   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325   -2.4080   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    0.1633   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8387   -2.2191   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -1.3081   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    1.3942   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.5249    0.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    1.6712    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.6020    1.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -0.9275    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -2.2942   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    2.4117   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070   -0.7528    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    2.9394    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -2.5105   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    3.6682   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575   -1.7441   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    3.9327   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -2.8520    0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0031   -3.1450   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519    0.3788   -1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9323    1.0035    0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -3.1225    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603   -2.1247   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    1.0266    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.2233    2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -0.0582    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -0.8283   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2290   -1.8063    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445   -2.9058   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    2.2405   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690   -0.1488    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    3.1585    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -3.2777   -1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    4.4395   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305   -1.9105   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    4.9094   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09304

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GVPIXRLYKVFFMK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$