Mrv0541 08221314232D          

 35 37  0  0  0  0            999 V2000
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    0.1509    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0548    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2892   -0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183   -1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4827   -0.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT000709

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33ClN2O2.ClH/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;/h3-16,34H,17-22H2,1-2H3;1H

> <INCHI_KEY>
PGYPOBZJRVSMDS-UHFFFAOYSA-N

> <FORMULA>
C29H34Cl2N2O2

> <MOLECULAR_WEIGHT>
513.498

> <EXACT_MASS>
512.199733756

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961182776434693

> <JCHEM_AVERAGE_POLARIZABILITY>
53.13081546119392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.771190858666666

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.964882601505003

> <JCHEM_PKA_STRONGEST_BASIC>
9.409298603197188

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
139.319

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000709

> <NAME>
Loperamide hydrochloride

> <DRUG_DRUGBANK_ID>
DB00836

> <DRUG_NAME>
Loperamide

> <CAS_NUMBER>
34552-83-5

> <UNII>
77TI35393C

$$$$