25203945
  -OEChem-10051721233D

 33 35  0     0  0  0  0  0  0999 V2000
   -3.7363    2.6275   -2.0224 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2884    2.7873    1.3908 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    1.0454    0.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -2.5428   -0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -1.3335   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -2.7019   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -0.6069    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -3.3695   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.2644    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.7616   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    0.6624    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901   -0.4478    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    0.5122    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    1.2187    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    0.5319   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -0.6595    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002    1.2998   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669    0.1085    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147    1.0881    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    1.8061   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1116   -2.6064   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -3.3159   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -4.3292   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -3.5858    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789   -1.3113   -0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    1.2200    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    0.6914   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.4172    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7784   -0.0557    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250    1.6780    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434    2.2237   -0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437    2.6303   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    1.1627   -1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08555

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$