Mrv0541 02231218122D          

 33 33  0  0  1  0            999 V2000
   10.7879    5.4274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    5.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    9.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    5.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    4.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    5.4616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    9.1742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    5.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    6.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514    7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    9.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804   10.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   10.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  2  0  0  0  0
  3 31  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05461

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.CCC(=O)NC1=C(C)C=C(C=C1C)C(=O)N1CCC(CC1)N(C)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H35N3O2.ClH.H2O/c1-5-24(30)27-25-19(2)17-22(18-20(25)3)26(31)29-15-12-23(13-16-29)28(4)14-11-21-9-7-6-8-10-21;;/h6-10,17-18,23H,5,11-16H2,1-4H3,(H,27,30);1H;1H2

> <INCHI_KEY>
QRNMKZJPTYRAIL-UHFFFAOYSA-N

> <FORMULA>
C26H38ClN3O3

> <MOLECULAR_WEIGHT>
476.051

> <EXACT_MASS>
475.260169804

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980674020159293

> <JCHEM_AVERAGE_POLARIZABILITY>
49.90792154288861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,6-dimethyl-4-{4-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl}phenyl)propanamide hydrate hydrochloride

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.2762676840000005

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.853484018482634

> <JCHEM_PKA_STRONGEST_BASIC>
9.713045917423301

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
129.32080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05461

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OPC-28326

$$$$