Mrv0541 02251208052D          

 10 11  0  0  0  0            999 V2000
   12.3309  -15.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454  -15.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7600  -15.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4745  -15.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1884  -15.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1884  -14.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4745  -14.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7600  -14.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454  -14.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3309  -14.6495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015476

> <DATABASE_NAME>
chemdb

> <SMILES>
C1CC2=C(CN1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2

> <INCHI_KEY>
UWYZHKAOTLEWKK-UHFFFAOYSA-N

> <FORMULA>
C9H11N

> <MOLECULAR_WEIGHT>
133.1903

> <EXACT_MASS>
133.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.334677667060854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.571483152

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.356847985019048

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
42.6156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydroisoquinoline

> <JCHEM_VEBER_RULE>
1

> <NAME>
Isoquinoline, 1,2,3,4-tetrahydro-

> <CAS>
91-21-4

> <SYNONYMS>
1,2,3,4-tetrahydroisoquinoline; 1,2,3,4-Tetrahydroisoquinoline

> <TYPES>
Human Neurotoxin

$$$$