62296
  -OEChem-10051719353D

 53 55  0     1  0  0  0  0  0999 V2000
    6.2365   -0.3082    1.6123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001   -2.8369    0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270   -0.1403   -0.4140 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5379   -0.6534    0.1717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -1.0081   -0.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6196   -0.5804   -1.3997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3043   -0.3751    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.8154   -1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.6333    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213   -1.3270   -2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -0.3261   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    0.4718    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9114    0.7581    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -1.6168    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -1.0422    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339    0.3037    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859    1.4744    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    1.2601   -1.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201   -2.1075    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437    2.8211    1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    2.6067   -1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.5893   -0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    3.3873   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4555    0.2966   -0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807   -0.1983    0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556   -2.0987    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    0.4942   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    0.7126    1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -0.7624    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -1.8932   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -0.4264   -2.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.7045    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741   -0.1117    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -1.2413   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -0.9404   -3.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -2.3960   -2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0205   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401   -1.3894   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031    1.5395    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    0.1721    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0027   -0.3207    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2395   -0.5403   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    1.0347    2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    0.6651   -2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524   -2.8482    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063   -2.6360    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0117   -1.6521    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    3.4277    2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    3.0462   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835    0.9905   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8909    4.4352   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2408    0.4425   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243   -0.5001    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  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
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  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
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 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
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01439

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$