Mrv0541 02231218132D          

 44 48  0  0  1  0            999 V2000
    6.7974    2.8189    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3912    3.2460    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2444    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8078    7.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5579    9.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337    3.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.4275    6.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    3.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    5.5795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2608    5.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    6.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162    1.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6410    4.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473    6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    0.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    7.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0109    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0213    4.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8078    3.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3808    8.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    8.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672    9.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7610    9.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   10.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5475   10.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1413    9.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    9.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278   10.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 35  1  0  0  0  0
  4 31  2  0  0  0  0
  5 39  1  0  0  0  0
  5 42  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 16  1  1  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
DB05790

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CC(C)OC1=CC=CC(CC(=O)N2CCC[C@](CC[N+]34CCC(CC3)(CC4)C3=CC=CC=C3)(C2)C2=CC(Cl)=C(Cl)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H45Cl2N2O2.ClH/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30;/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3;1H/q+1;/p-1/t36?,37-,41?;/m0./s1

> <INCHI_KEY>
NQHFSECYQAQZBN-SJYHNBSJSA-M

> <FORMULA>
C37H45Cl3N2O2

> <MOLECULAR_WEIGHT>
656.124

> <EXACT_MASS>
654.254661815

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000049321571

> <JCHEM_AVERAGE_POLARIZABILITY>
70.50646792725273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[(3R)-3-(3,4-dichlorophenyl)-1-{2-[3-(propan-2-yloxy)phenyl]acetyl}piperidin-3-yl]ethyl}-4-phenyl-1-azabicyclo[2.2.2]octan-1-ium chloride

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.454351873861587

> <ALOGPS_LOGS>
-9.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3069620867444325

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
189.0273

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05790

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SR 140333

$$$$