Mrv0541 02231217582D          

 42 46  0  0  1  0            999 V2000
   10.1233    1.7574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2983    3.1864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -0.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1732    1.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    1.3449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482    0.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5232    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627   -0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    2.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6482    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9961    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087    0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2983    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -3.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5048   -3.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -3.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 33  1  0  0  0  0
  3 25  2  0  0  0  0
  4 29  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 13 16  1  0  0  0  0
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 35 37  1  0  0  0  0
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 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04872

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(C)=O)C1(CCN(CCC[C@@]2(CCCN(C2)C(=O)C2=CC=CC=C2)C2=CC(Cl)=C(Cl)C=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H41Cl2N3O2/c1-27(41)38(2)35(29-13-7-4-8-14-29)19-23-39(24-20-35)21-9-17-34(30-15-16-31(36)32(37)25-30)18-10-22-40(26-34)33(42)28-11-5-3-6-12-28/h3-8,11-16,25H,9-10,17-24,26H2,1-2H3/t34-/m0/s1

> <INCHI_KEY>
DZOJBGLFWINFBF-UMSFTDKQSA-N

> <FORMULA>
C35H41Cl2N3O2

> <MOLECULAR_WEIGHT>
606.625

> <EXACT_MASS>
605.257582985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9950282066502202

> <JCHEM_AVERAGE_POLARIZABILITY>
66.14022450357686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{3-[(3R)-1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl}-4-phenylpiperidin-4-yl)-N-methylacetamide

> <ALOGPS_LOGP>
6.47

> <JCHEM_LOGP>
6.269618918333333

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.301320770706942

> <JCHEM_POLAR_SURFACE_AREA>
43.86000000000001

> <JCHEM_REFRACTIVITY>
172.7280999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04872

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Osanetant

> <SYNONYMS>
Osanetant

$$$$