6067
  -OEChem-10061700283D

 53 54  0     1  0  0  0  0  0999 V2000
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    2.9203    0.0869    1.6399 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3898   -0.3721    2.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -0.3848    0.0250 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3259   -1.1603   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -2.4874    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526   -1.1003   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    0.0267    0.5768 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1146   -3.4255   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -2.5334   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -0.2261   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    1.4024   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.1788    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4150    0.6979    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0799   -0.2716   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -0.3127    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.7553    0.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    1.7344   -1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360    2.0618    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172   -1.3783   -2.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    3.1272   -1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766    3.8067   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -1.2389   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -2.4315    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048   -2.8665    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -0.4024   -1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725   -0.8064   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -4.1660    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -3.9738   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -2.6616   -2.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -2.7889   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -1.0481   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    0.6953   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638    0.5506    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8175    0.5622    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -0.3332   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9408    0.6858   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -1.2910    1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8993    0.4720    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3387   -1.9604    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599   -2.5244    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -1.7256    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176   -0.6064    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3207    1.0209   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149    2.2661   -0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4790    2.8164    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    2.2802    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -1.3084   -2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192   -2.3835   -1.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506   -1.2914   -2.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6234    3.6065   -2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827    4.8641   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
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  3 17  1  0  0  0  0
  4 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 13 19  2  0  0  0  0
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 15 35  1  0  0  0  0
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M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB13695

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCC1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30NO3S/c1-4-19(3,5-2)12-13-22-17(20)18(21,15-9-6-7-10-15)16-11-8-14-23-16/h8,11,14-15,21H,4-7,9-10,12-13H2,1-3H3/q+1

> <INCHI_KEY>
NEMLPWNINZELKP-UHFFFAOYSA-N

> <FORMULA>
C18H30NO3S

> <MOLECULAR_WEIGHT>
340.5

> <EXACT_MASS>
340.194091424

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.72534897073936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetyl]oxy}ethyl)diethylmethylazanium

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.7297925764717463

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.17817284150368

> <JCHEM_PKA_STRONGEST_BASIC>
-4.470467199126291

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
104.90140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetyl]oxy}ethyl)diethylmethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$