Mrv0541 02231219522D          

 17 19  0  0  0  0            999 V2000
   15.0837  -11.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7981  -12.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5126  -11.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7981  -10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5126  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0837  -10.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7981  -13.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500  -12.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0837  -13.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500  -10.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9975  -11.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9975  -10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3693  -13.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0837  -14.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6548  -13.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3693  -14.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6548  -14.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 10  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004087

> <DATABASE_NAME>
bmdb

> <SMILES>
C(C1NCCC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2

> <INCHI_KEY>
YRYCIFUZSUMAAY-UHFFFAOYSA-N

> <FORMULA>
C16H17N

> <MOLECULAR_WEIGHT>
223.3129

> <EXACT_MASS>
223.136099549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.19596972783652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-benzyl-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.6443845443333327

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.53877413657242

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
71.65340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1BnTIQ

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0004087

> <GENERIC_NAME>
1-Benzyl-1,2,3,4-tetrahydroisoquinoline

> <SYNONYMS>
(r,s)-tetrahydrobenzylisoquinoline; (RS)-1-Benzyl-1,2,3,4-tetrahydroisoquinoline; 1-Benzyl-1,2,3,4-tetrahydroisoquinoline

$$$$