62380
  -OEChem-10051722043D

 50 52  0     0  0  0  0  0  0999 V2000
    6.1899   -0.4609    1.5126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949   -2.9447    0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -0.1110   -0.4987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796   -0.7199   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798   -1.0216   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -0.4546   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.4838    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -0.6803   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -0.7098    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -0.2907   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    0.4122    0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    0.6819    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -1.7265    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130   -1.1998    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    0.2534    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    1.2731    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    1.3023   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433   -2.3120    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    0.6217   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122    2.6114    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    2.6406   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7458    3.2951    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    0.3082   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360   -0.2844    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.1125   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.9149   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.6260   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5008    0.5942    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -0.9657    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836   -0.2018   -2.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.7550   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594   -1.7850    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220   -0.2518    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3225    0.1368   -1.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886   -1.3567   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    0.0290    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5652    1.4844    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -0.5696    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -0.6086   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773    0.7413    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    0.7935   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -2.9646   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -2.9307    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0491   -1.8905    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464    1.0950   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    3.1201    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    3.1721   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498    4.3366    0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2015    0.5083   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780   -0.6219    1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
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  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
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 23 24  2  0  0  0  0
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 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09180

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$