5357
  -OEChem-01012018403D

 50 51  0     1  0  0  0  0  0999 V2000
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    1.0605    1.9796   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    3.3064    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -0.6695   -0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -2.0102   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -0.9133   -0.1837 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9696   -0.3164   -0.7596 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.5283    0.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8285   -1.5374    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -1.9679    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.1955    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.5955   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774    0.1141   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   -0.2901   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    0.9693   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    1.0951   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.0283   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.1270   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    2.2557    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301    1.2902    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    2.3544    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -2.1979    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -3.4144    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    3.3213    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.4786    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -1.0868    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -2.4186    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -3.0481    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.7522    2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.8000    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   -0.2746    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -1.5936   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    0.1206   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    1.0786   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.2674   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -1.0988   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.4219   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   -1.2819   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898   -0.2907   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -0.8720   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    1.3865    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.5015    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.5699    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    3.2570    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -4.0091    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816   -3.1269    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624   -4.0526    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    2.4156    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    4.1878    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    3.4157    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  6  8  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1CCCC1CNC(=O)C1=CC(=CC=C1OC)S(=O)(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20)

> <INCHI_KEY>
UNRHXEPDKXPRTM-UHFFFAOYSA-N

> <FORMULA>
C17H26N2O4S

> <MOLECULAR_WEIGHT>
354.47

> <EXACT_MASS>
354.161328499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.943025969512464

> <JCHEM_AVERAGE_POLARIZABILITY>
38.072261595704354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(ethanesulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-methoxybenzamide

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.0802136386666672

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.706626497854636

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.224608689879442

> <JCHEM_PKA_STRONGEST_BASIC>
8.218851504177406

> <JCHEM_POLAR_SURFACE_AREA>
75.71

> <JCHEM_REFRACTIVITY>
95.14439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

$$$$