Mrv0541 02231218132D          

 26 27  0  0  1  0            999 V2000
    2.4751    4.5680    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    1.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1909    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    5.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    5.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    6.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    6.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    7.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    4.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05792

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(C\C=C/C1=CC(Cl)=C(C=C1)C1CCCCC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34ClN.ClH/c1-2-25(21-13-7-4-8-14-21)17-9-10-19-15-16-22(23(24)18-19)20-11-5-3-6-12-20;/h9-10,15-16,18,20-21H,2-8,11-14,17H2,1H3;1H/b10-9-;

> <INCHI_KEY>
HKHPCMBPASXYGP-KVVVOXFISA-N

> <FORMULA>
C23H35Cl2N

> <MOLECULAR_WEIGHT>
396.437

> <EXACT_MASS>
395.214655539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998884383086977

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21200796951621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2Z)-3-(3-chloro-4-cyclohexylphenyl)prop-2-en-1-yl]-N-ethylcyclohexanamine hydrochloride

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
7.399670662

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.952000133614304

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
111.6785

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05792

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Arylacenamide

$$$$