L1R
  Mrv0541 02241213502D          

 25 26  0  0  0  0            999 V2000
   16.5893    9.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5893    8.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3038    7.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8748    7.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8748    7.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5893    6.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5893    5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8748    5.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1603    5.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4459    5.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4459    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1603    4.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7314    4.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7314    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0169    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0169    2.2157    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3025    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    3.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    0.9782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3025    4.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    4.6907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0169    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1603    6.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08072

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC1=CC(NC(=O)C2=CC(Cl)=C(OCCN)C(Cl)=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20Cl2N2O3/c1-11(2)25-14-5-3-4-13(10-14)22-18(23)12-8-15(19)17(16(20)9-12)24-7-6-21/h3-5,8-11H,6-7,21H2,1-2H3,(H,22,23)

> <INCHI_KEY>
AYKUIRSGEMLIFT-UHFFFAOYSA-N

> <FORMULA>
C18H20Cl2N2O3

> <MOLECULAR_WEIGHT>
383.269

> <EXACT_MASS>
382.08509793

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9947753947411796

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36265392358223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-3,5-dichloro-N-[3-(propan-2-yloxy)phenyl]benzamide

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.9342766136666665

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.254550779858922

> <JCHEM_PKA_STRONGEST_BASIC>
9.279676200470153

> <JCHEM_POLAR_SURFACE_AREA>
73.58

> <JCHEM_REFRACTIVITY>
101.2447

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08072

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-AMINOETHOXY)-3,5-DICHLORO-N-[3-(1-METHYLETHOXY)PHENYL]BENZAMIDE

$$$$