9805944
  -OEChem-08112211113D

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   -3.1226    0.7162   -2.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    0.2777   -0.8074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -1.5347   -2.2682 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.6841   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.8274   -1.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8117   -0.2100    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    1.2339   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    0.2091    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2221    0.1496    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    1.2151    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6252   -3.1479    1.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710    3.6246    1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0201   -3.1547    1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7471   -1.8264   -3.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532    1.5853   -2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1609    1.1618    1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012   -0.5668    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    0.6373   -2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2543    0.2298    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -0.0439   -2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.2157    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01697

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZMOPTLXEYOVARP-UHFFFAOYSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H31ClN2O2/c1-30-26(32)28(23-8-4-2-5-9-23,24-10-6-3-7-11-24)18-21-31-19-16-27(33,17-20-31)22-12-14-25(29)15-13-22/h2-15,33H,16-21H2,1H3,(H,30,32)

> <INCHI_KEY>
ZMOPTLXEYOVARP-UHFFFAOYSA-N

> <FORMULA>
C28H31ClN2O2

> <MOLECULAR_WEIGHT>
463.02

> <EXACT_MASS>
462.2074059

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0013716660334775

> <JCHEM_AVERAGE_POLARIZABILITY>
50.71214276530189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.5475147929999995

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.793846310094443

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.956883437141315

> <JCHEM_PKA_STRONGEST_BASIC>
9.427410929621686

> <JCHEM_POLAR_SURFACE_AREA>
52.57000000000001

> <JCHEM_REFRACTIVITY>
134.4223

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethyl loperamide

> <JCHEM_VEBER_RULE>
0

$$$$