123920
  -OEChem-10051721223D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.5548    2.4067   -0.0751 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    0.0717   -0.0051 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    1.0662    0.3623 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -1.3097    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -0.9392    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093    0.4128    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689   -0.1492   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    1.5061   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2830   -1.9406    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    0.7410   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -1.6024    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -0.2635    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -1.6307    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -2.1563   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -0.4060   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    0.0204   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    1.9093   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784    2.3207    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    1.8072    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -2.9887    0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -2.3982    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08550

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WFPUBEDBBOGGIQ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$