LY1
  Mrv0541 02231217342D          

 13 14  0  0  0  0            999 V2000
    0.4514    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557    0.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137    0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514   -0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6225    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    0.8311    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    1.6561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  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
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04273

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C2CCCNCC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2

> <INCHI_KEY>
IADAQXMUWITWNG-UHFFFAOYSA-N

> <FORMULA>
C10H11Cl2N

> <MOLECULAR_WEIGHT>
216.107

> <EXACT_MASS>
215.026854771

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9723596255677993

> <JCHEM_AVERAGE_POLARIZABILITY>
21.688544128862752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.2241411696666664

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.546282995776892

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
56.82620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04273

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8,9-Dichloro-2,3,4,5-Tetrahydro-1h-Benzo[C]Azepine

$$$$