688272
  -OEChem-12142009113D

 46 47  0     1  0  0  0  0  0999 V2000
    5.0775    1.0993    0.2450 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    1.7545    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -2.1801   -0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    2.3974    0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1126    0.2998    0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994    0.5439   -0.1522 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0592   -0.0213   -0.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    1.2957   -1.4044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134    0.1016    0.0546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4546   -1.4196    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -1.6649    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4983   -0.2819    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    0.5169   -1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8964    1.9652    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385    2.3742   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    0.6509   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494   -0.0302   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    0.7547    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.4088   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.1341    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573   -2.0294    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -1.2580    0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -3.5939   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.4697    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -1.9123   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -1.8426    0.8572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -2.2317    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -2.2405   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    0.0468    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600   -0.3018    0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    1.6073   -1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.1510   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2811    2.5532   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    2.2395    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8553   -0.9173   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270    3.4647   -0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076    1.9601    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6984    2.0641   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    1.8384    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -3.1039    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -1.7613    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3006    0.7925   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    2.2271   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -4.0477   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -3.9269   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -3.9447    0.7766 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  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 35  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
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 11 27  1  0  0  0  0
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 12 29  1  0  0  0  0
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 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16021

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1CCC[C@H]1CNC(=O)C1=CC(=CC=C1OC)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1

> <INCHI_KEY>
BGRJTUBHPOOWDU-NSHDSACASA-N

> <FORMULA>
C15H23N3O4S

> <MOLECULAR_WEIGHT>
341.43

> <EXACT_MASS>
341.140927407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.960328051926854

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59181101974545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.21877044980005902

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.510776926946727

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.239751559327397

> <JCHEM_PKA_STRONGEST_BASIC>
8.390642227473112

> <JCHEM_POLAR_SURFACE_AREA>
101.73

> <JCHEM_REFRACTIVITY>
88.63309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketocaine

> <JCHEM_VEBER_RULE>
0

$$$$