98527
  -OEChem-10051719373D

 28 28  0     0  0  0  0  0  0999 V2000
    3.5303   -1.3547   -0.8059 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.9546   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    1.5578   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    1.7812   -0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.2679    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    0.7922    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -1.0834   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    1.2622   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    1.1464    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    0.6736   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.5561   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -0.6776   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -2.6009    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    1.7458    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    1.6295    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    0.0457    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    2.0367   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    0.4313   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    2.2017    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -2.6114   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.5576    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    1.0706    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -3.4235    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -3.0125    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -1.9074    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.7923    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    2.2695    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    2.3633    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01537

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(Br)=C(OC)C=C1CCN

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3

> <INCHI_KEY>
YMHOBZXQZVXHBM-UHFFFAOYSA-N

> <FORMULA>
C10H14BrNO2

> <MOLECULAR_WEIGHT>
260.128

> <EXACT_MASS>
259.020791344

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9979023717264879

> <JCHEM_AVERAGE_POLARIZABILITY>
23.541857504424208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
1.8410855510000004

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.677359526072586

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
59.83560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$