D56
  Mrv0541 02241213332D          

 31 33  0  0  0  0            999 V2000
   11.1952    5.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1952    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7663    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7663    5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9097    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9097    6.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242    7.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242    7.9045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3386    6.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3386    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0531    5.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7676    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7676    6.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4820    5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1965    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9110    5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7676    8.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6255    5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9110    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6255    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3399    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0544    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7689    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1965    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1965    3.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4820    4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6242    5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0531    7.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0531    7.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  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
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07626

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(NC(=O)C2=CC(C)=C(OCCN)C(C)=C2)C=C(C=C1Cl)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)

> <INCHI_KEY>
CKBBGCJYKCLKHE-UHFFFAOYSA-N

> <FORMULA>
C24H32ClN3O3

> <MOLECULAR_WEIGHT>
445.982

> <EXACT_MASS>
445.213219612

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9954463350850841

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70409361940123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-N-[3-chloro-2-ethoxy-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.898909681666667

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.722811476582896

> <JCHEM_PKA_STRONGEST_BASIC>
9.27974082956911

> <JCHEM_POLAR_SURFACE_AREA>
76.82000000000001

> <JCHEM_REFRACTIVITY>
128.67409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07626

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-piperidin-1-ylphenyl)-3,5-dimethylbenzamide

$$$$