49853967
  -OEChem-10051722353D

 46 48  0     1  0  0  0  0  0999 V2000
    2.9618    1.8759   -0.0733 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    1.0832   -0.1689 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -3.0241   -0.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -1.8533    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    2.6787    0.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.6532   -1.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    0.3634    0.6045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7239    2.4461   -0.4970 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -0.7512   -0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4936   -1.6061   -0.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6121   -1.7495    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -2.9003   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846    2.5808   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978    3.9379   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2663    2.6834    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551   -1.5330    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -2.1433   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -0.5957    1.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -1.8162   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469   -0.2686    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -0.8789    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -0.5403    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507   -1.3573    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0720   -0.6411    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    0.6959   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863    1.6604   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1771   -0.3871   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -1.1733   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -1.8444    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -1.4982    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -2.8616   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -3.7852   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.1408    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546    1.9038   -0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    4.3664   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    3.8549   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    3.1150    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.7029    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7018    3.3189    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    4.6463   -0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0356   -2.8802   -1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.1181    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127   -2.3015   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.4578    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924   -2.4189    0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0535   -1.0942    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  8 26  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 40  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11843

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)S(=O)(=O)N[C@H]1COC[C@H]1OC1=CC=C(C=C1)C1=CC=C(S1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O4S2/c1-12(2)26(21,22)20-16-10-23-11-17(16)24-14-5-3-13(4-6-14)18-8-7-15(9-19)25-18/h3-8,12,16-17,20H,10-11H2,1-2H3/t16-,17+/m0/s1

> <INCHI_KEY>
TTYKUKSFWHEBLI-DLBZAZTESA-N

> <FORMULA>
C18H20N2O4S2

> <MOLECULAR_WEIGHT>
392.49

> <EXACT_MASS>
392.08644948

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.0361016605526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.7241802696666655

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.073209104626597

> <JCHEM_PKA_STRONGEST_BASIC>
-4.07870499168886

> <JCHEM_POLAR_SURFACE_AREA>
88.42000000000002

> <JCHEM_REFRACTIVITY>
98.87750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,4S)-4-[4-(5-cyanothiophen-2-yl)phenoxy]oxolan-3-yl]propane-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$