9795739
  -OEChem-10051722373D

 42 43  0     0  0  0  0  0  0999 V2000
    3.7952    1.5083    0.2041 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723    2.4148    0.9923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    1.1943    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    0.1661    0.3764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7080   -1.1707   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -0.3075   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -0.7312    1.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784   -0.2940   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408   -0.7019    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -1.1704   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7458    0.2273    0.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013    1.2218   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    0.0199    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912   -2.3614   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    0.0195   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838   -2.3617   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162    1.3203   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921   -1.1714   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262    2.1780   -1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -2.2018   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.6916   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.7252   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.2657    1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -1.4157    2.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -1.2935   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2207    0.3763   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -0.3269    2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318   -1.7238    1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956   -0.7621    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347    0.5616    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639    2.2147   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    0.9279   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    0.9483    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -3.2968   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -3.2888   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2862    0.3514   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1271    1.6567    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1962    2.0381   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759   -1.1937   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    3.1220   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    1.4723   -2.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    2.3533   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11947

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1CCC(CC1)C1=CC=CC(=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO2S/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18/h4-6,12-13H,3,7-11H2,1-2H3

> <INCHI_KEY>
YGKUEOZJFIXDGI-UHFFFAOYSA-N

> <FORMULA>
C15H23NO2S

> <MOLECULAR_WEIGHT>
281.41

> <EXACT_MASS>
281.144950159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23062519484458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3-methanesulfonylphenyl)-1-propylpiperidine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.180997558333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.698086784510085

> <JCHEM_PKA_STRONGEST_BASIC>
8.025474650490034

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
80.0499

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pridopidine

> <JCHEM_VEBER_RULE>
1

$$$$