SNB
  Mrv0541 02241214102D          

 20 22  0  0  0  0            999 V2000
   -1.5371    0.1863    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    1.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371    2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    0.5988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497   -2.2887    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -2.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08555

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1Cl)C(=NCC2)C1=CC=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3

> <INCHI_KEY>
IKGXHBGCVQTQBH-UHFFFAOYSA-N

> <FORMULA>
C16H13BrClNO

> <MOLECULAR_WEIGHT>
350.638

> <EXACT_MASS>
348.986904397

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01588847887471245

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31841299578919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.923950974666666

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.208038004713064

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
85.78770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08555

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline

$$$$