Mrv1652306131722022D          

 38 41  0  0  1  0            999 V2000
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   -0.5865   -6.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -5.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -5.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -3.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -4.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -5.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -3.4962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4521   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811   -4.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0245   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -2.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7377   -1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -1.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -1.0212    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -0.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471   -4.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2721   -4.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -3.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
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 22 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
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 28 32  1  0  0  0  0
  5 33  1  0  0  0  0
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 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06660

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C[C@@H](CCN1CCC(CC1)(NC(C)=O)C1=CC=CC=C1)C1=CC=C(Cl)C(Cl)=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)/t26-/m1/s1

> <INCHI_KEY>
PGKXDIMONUAMFR-AREMUKBSSA-N

> <FORMULA>
C31H35Cl2N3O2

> <MOLECULAR_WEIGHT>
552.54

> <EXACT_MASS>
551.2106328

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.30073080340044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-acetamido-4-phenylpiperidin-1-yl)butyl]-N-methylbenzamide

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
5.252337555666666

> <ALOGPS_LOGS>
-6.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.69188454007142

> <JCHEM_PKA_STRONGEST_BASIC>
9.033386134301065

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
155.96289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saredutant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06660

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Saredutant

> <SYNONYMS>
Saredutant

> <SALTS>
Saredutant succinate

$$$$