Mrv1652306231722472D          

 18 20  0  0  0  0            999 V2000
    2.7858    5.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    3.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2436    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576    1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13727

> <DATABASE_NAME>
drugbank

> <SMILES>
C=CCN1CC2=CC=CC=C2C2=CC=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2

> <INCHI_KEY>
NYGHGTMKALXFIA-UHFFFAOYSA-N

> <FORMULA>
C17H17N

> <MOLECULAR_WEIGHT>
235.33

> <EXACT_MASS>
235.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.364836928664438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(prop-2-en-1-yl)-9-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaene

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.044345069666666

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.339416861944401

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
77.45420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(prop-2-en-1-yl)-9-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2,4,6,11,13-hexaene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Azapetine

$$$$