30668
  -OEChem-10051720453D

 28 29  0     1  0  0  0  0  0999 V2000
    2.3428   -2.5664   -0.1357 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    2.2894   -0.5978 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -0.6903   -0.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    0.5713    1.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.5165   -0.8693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -1.0297    0.3763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0997   -0.3108    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    1.1147    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    0.3867   -0.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -2.5375    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -0.0759   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872   -0.8435   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.3137   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -0.2177    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    1.9392    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441    1.1735    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -0.7352    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    2.1983    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894    0.8807    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9289   -0.2102   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    1.1027   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672    0.8254    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528   -3.0437    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -2.9327   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -2.8246    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719   -0.8003    0.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5780    3.0224    0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    1.6606    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04948

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)

> <INCHI_KEY>
KSMAGQUYOIHWFS-UHFFFAOYSA-N

> <FORMULA>
C11H12Cl2N2O

> <MOLECULAR_WEIGHT>
259.132

> <EXACT_MASS>
258.03266843

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946265974854391

> <JCHEM_AVERAGE_POLARIZABILITY>
25.111456986145747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.663057541333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.267410694402155

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
64.41300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$