PIL
  Mrv0541 02231215432D          

 25 27  0  0  0  0            999 V2000
   -1.9469   -0.9110    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758   -0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -0.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    1.5640    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    0.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324   -0.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255    0.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130   -1.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580   -0.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01791

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1OC1CCCC1)C(=O)NC1=C(Cl)C=NC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C18H18Cl2N2O3/c1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,2-5H2,1H3,(H,21,22,23)

> <INCHI_KEY>
RRRUXBQSQLKHEL-UHFFFAOYSA-N

> <FORMULA>
C18H18Cl2N2O3

> <MOLECULAR_WEIGHT>
381.253

> <EXACT_MASS>
380.069447866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.472619136950013e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.680876847886466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(cyclopentyloxy)-N-(3,5-dichloropyridin-4-yl)-4-methoxybenzamide

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.094906882666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.425790697665262

> <JCHEM_PKA_STRONGEST_BASIC>
2.399708036486604

> <JCHEM_POLAR_SURFACE_AREA>
60.45

> <JCHEM_REFRACTIVITY>
98.38380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01791

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02600

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Piclamilast

> <SYNONYMS>
3-(cyclopentyloxy)-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide; 3-(cyclopentyloxy)-N-(3,5-dichloro-4-pyridyl)-p-anisamide; Piclamilast; Piclamilastum

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