SKA
  Mrv0541 02241214102D          

 12 13  0  0  0  0            999 V2000
   -0.1839    1.8361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    1.0111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08550

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C2CCNCC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2

> <INCHI_KEY>
WFPUBEDBBOGGIQ-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N

> <MOLECULAR_WEIGHT>
202.08

> <EXACT_MASS>
201.011204707

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9200559420438086

> <JCHEM_AVERAGE_POLARIZABILITY>
19.817266838952534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.7795725046666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.061028045251497

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
52.2252

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08550

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline

$$$$