Mrv1718002211813412D          

 15 17  0  0  0  0            999 V2000
    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
    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
    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
    5.4372    2.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01958

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CC2=CC=CC=C2NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2

> <INCHI_KEY>
ZSMRRZONCYIFNB-UHFFFAOYSA-N

> <FORMULA>
C14H13N

> <MOLECULAR_WEIGHT>
195.265

> <EXACT_MASS>
195.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.586885352156806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
3.976288467333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.674912209069962

> <JCHEM_PKA_STRONGEST_BASIC>
0.45414406145854347

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
62.824400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01958

> <NAME>
Imidodibenzyl Metabolite

> <UNII>
262BX7OE3U

$$$$