2442
  -OEChem-10051722003D

 38 39  0     1  0  0  0  0  0999 V2000
   -3.6026   -3.0136    0.1375 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8596    2.5020   -0.1898 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.0236   -0.4349 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6784   -1.8916    0.4127 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    0.4257   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    0.3109    1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -0.4394   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3224    0.6500    1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8123   -0.0987   -0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -0.2009    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    0.8426    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    0.1281   -1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    0.4542    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -0.8808    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183    1.4652    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -1.2105    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5671    1.1355   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -0.2024    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651    1.4747   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535   -0.7028    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    1.0097    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.2865   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -1.5044   -0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    0.4980    2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    1.7115    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    0.9189   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -0.7740   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625    0.1151    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653   -1.2485    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    1.9085    0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    0.7054    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    1.1104   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -0.0431   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -0.6462   -2.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    2.5079    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -0.4566   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -2.8611    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -1.6628    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09019

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC1=CC(Br)=CC(Br)=C1N)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3

> <INCHI_KEY>
OJGDCBLYJGHCIH-UHFFFAOYSA-N

> <FORMULA>
C14H20Br2N2

> <MOLECULAR_WEIGHT>
376.13

> <EXACT_MASS>
373.999323944

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9942074385390682

> <JCHEM_AVERAGE_POLARIZABILITY>
32.97976765884821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.422492411333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.88721557186338

> <JCHEM_PKA_STRONGEST_BASIC>
9.234467777614094

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
85.56090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$