Mrv1718002211813442D          

 21 23  0  0  0  0            999 V2000
    1.8649    2.3228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    3.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0084    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    4.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086    3.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    3.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    2.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    2.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  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  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 20  2  1  0  0  0  0
 20  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01959

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])CCCN1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13,18H2

> <INCHI_KEY>
XJWJQDZWUYUIEM-UHFFFAOYSA-N

> <FORMULA>
C17H20N2

> <MOLECULAR_WEIGHT>
252.361

> <EXACT_MASS>
252.162648652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.897324069875214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.4629404633333327

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.616844523855091

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
80.5363

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}propan-1-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01959

> <NAME>
Didemethylimipramine

$$$$