Mrv1572010141517202D          

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    0.7386    3.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    2.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7022   -0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1182    3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3696   -2.9648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -3.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
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 11  9  1  0  0  0  0
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  1  5  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09180

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3

> <INCHI_KEY>
YMRFZDHYDKZXPA-UHFFFAOYSA-N

> <FORMULA>
C20H26N2OS

> <MOLECULAR_WEIGHT>
342.5

> <EXACT_MASS>
342.176584639

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.50694068996546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-N-{1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}propanamide

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.728379921333334

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.755670359090354

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
100.48280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiofentanyl

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09180

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Thienylfentanyl

> <SYNONYMS>
Thiofentanyl

$$$$