1439
  Mrv0541 02231215292D          

 25 27  0  0  1  0            999 V2000
    1.6971   -2.9440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB01439

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)N(C1CCN(CCC2=CC=CS2)CC1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3

> <INCHI_KEY>
SRARDYUHGVMEQI-UHFFFAOYSA-N

> <FORMULA>
C21H28N2OS

> <MOLECULAR_WEIGHT>
356.525

> <EXACT_MASS>
356.192234218

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9915612058532464

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22978155703336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-methyl-1-[2-(thiophen-2-yl)ethyl]piperidin-4-yl}-N-phenylpropanamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.207703480666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.070039089845496

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
104.89920000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01439

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
3-Methylthiofentanyl

> <SYNONYMS>
3-Methyl-thiofentanyl

$$$$