5806
  -OEChem-10051722533D

 30 30  0     1  0  0  0  0  0999 V2000
    2.9777   -2.5035   -0.5684 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9710   -0.2970    0.7103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    0.9836   -1.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127    0.4980   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    0.1396    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    1.0701   -0.4597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0365   -0.3918    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786    0.7102   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055   -1.8384    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4716    0.0407    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -0.5665   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.6657    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565   -0.8979   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    1.3344    0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.0527    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.1819    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.8792   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    2.1103   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771   -0.3128    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    1.4633    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6311   -2.4722    0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7559   -1.9392   -0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8964   -2.2646    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431    1.0736    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1820   -0.5956    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7069   -0.0231   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -1.3045   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628    2.6669    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    1.1773   -2.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008    2.0875    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12803

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC(O)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3

> <INCHI_KEY>
VKMGSWIFEHZQRS-UHFFFAOYSA-N

> <FORMULA>
C11H15Cl2NO

> <MOLECULAR_WEIGHT>
248.15

> <EXACT_MASS>
247.0530695

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.668660256153643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dichlorophenyl)-2-[(propan-2-yl)amino]ethan-1-ol

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.8827320356666672

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.007219059182304

> <JCHEM_PKA_STRONGEST_BASIC>
9.505043151967852

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
64.04550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloroisoprenaline

> <JCHEM_VEBER_RULE>
1

$$$$