6604889
  -OEChem-02131818413D

 52 54  0     1  0  0  0  0  0999 V2000
    2.0445    0.8440    1.4954 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    0.5647    2.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    1.2898    2.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -3.5637   -0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    1.9155    0.2623 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5872    0.8120   -0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206    1.7062   -0.3636 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3626    2.3284   -1.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651    2.3728    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    1.9694   -2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    2.1990   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    2.2257   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288   -1.5966    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026    0.1653    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786    0.6635   -1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -1.3277    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2381   -0.8126   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529   -1.2742    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -0.6120    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365   -1.5160    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -0.8230    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -2.6652   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843   -1.9722   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -2.8932   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    0.6381   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    3.4192   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    1.9283   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    3.4487    0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    2.0541    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468    0.9139   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    2.5740   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    1.6262   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    3.2563   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296    2.7074   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779    2.7621    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761   -2.6674   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    0.6515    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    0.2011    1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    1.1255   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6767    1.1787   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002   -1.8211    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515   -1.7813    1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173   -0.8952   -1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5111   -1.2681   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945   -0.2201    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3756   -1.5087    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4457   -1.8727    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448   -1.3516    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498   -0.1316    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772   -2.1519   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -3.7868   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -3.2508   -0.2109 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  5  1  0  0  0  0
  1 19  1  0  0  0  0
  4 22  1  0  0  0  0
  4 52  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  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
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13988

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CCN(CC[C@H]2CCCN2S(=O)(=O)C2=CC=CC(O)=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O3S/c1-15-7-11-19(12-8-15)13-9-16-4-3-10-20(16)24(22,23)18-6-2-5-17(21)14-18/h2,5-6,14-16,21H,3-4,7-13H2,1H3/t16-/m1/s1

> <INCHI_KEY>
HWKROQUZSKPIKQ-MRXNPFEDSA-N

> <FORMULA>
C18H28N2O3S

> <MOLECULAR_WEIGHT>
352.49

> <EXACT_MASS>
352.182063944

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.08760082528221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]sulfonyl}phenol

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
1.516004273231797

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.20813061883649

> <JCHEM_PKA_STRONGEST_BASIC>
8.946101864936544

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
96.77649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R)-2-[2-(4-methylpiperidin-1-yl)ethyl]pyrrolidin-1-ylsulfonyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$