11358855
  -OEChem-10051722533D

 36 36  0     1  0  0  0  0  0999 V2000
   -4.3103   -2.2159   -0.5023 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    1.9905   -0.5443 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.1926   -1.1502 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718    2.2755    0.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    2.5443   -1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    2.8291    0.6070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128    1.0850   -0.8946 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -1.1921   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.3225    0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4685   -1.5565   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -2.0698    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.8809    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038   -3.0233   -1.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980   -1.8330    2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303    0.8430    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    0.6505    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425   -0.3963    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738   -0.9417   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -1.4459   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    0.5157    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -1.3150   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673   -0.9664   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -3.1275    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -1.9224    1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    0.7782   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    0.3868    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213    0.7024   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -3.3567   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094   -3.1676   -2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.6679   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -2.6011    3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -1.8826    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -0.8649    2.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    2.3838    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148    1.2145    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086   -0.7285    2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
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 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
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 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12819

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(CC)[C@@H](CO)NS(=O)(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18ClNO3S2/c1-3-8(4-2)9(7-14)13-18(15,16)11-6-5-10(12)17-11/h5-6,8-9,13-14H,3-4,7H2,1-2H3/t9-/m1/s1

> <INCHI_KEY>
PYZFRRVBPNGCBX-SECBINFHSA-N

> <FORMULA>
C11H18ClNO3S2

> <MOLECULAR_WEIGHT>
311.84

> <EXACT_MASS>
311.0416635

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.056529879980335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(2S)-3-ethyl-1-hydroxypentan-2-yl]thiophene-2-sulfonamide

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
3.022536787999999

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.948739482366673

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.193754120215948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7709289456868786

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
72.2517

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(2S)-3-ethyl-1-hydroxypentan-2-yl]thiophene-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$