11485425
  -OEChem-10051721083D

 40 42  0     1  0  0  0  0  0999 V2000
    2.2876   -1.5608    0.5354 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    2.7121   -0.7683 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1685    0.1901   -1.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -1.7754    1.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -2.6172   -0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517   -0.1258    0.1608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418    1.1796    1.1959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    0.3241    0.2341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3422    0.0659   -0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.3602   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -0.1211    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793    0.4822    1.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -1.0936    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    1.0893    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    0.1380   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1707   -0.5040    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -0.9438   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983   -1.3109   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    2.1402    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    1.0903   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5460    1.0012   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -0.6355    0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2558    0.9755   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -0.7115   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.3134    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108    1.2065    2.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1706    1.4422    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    0.8247    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    1.5038    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    0.5424   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.7951   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1795   -0.3334    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -1.1139   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -1.7615   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    3.0056    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.7437    1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    0.6818   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602    1.2387   -2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693    1.9656   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2208    1.1543    0.6513 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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07739

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)N1CCSCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1

> <INCHI_KEY>
SBUKSNPHYWXCDG-CYBMUJFWSA-N

> <FORMULA>
C14H19FN2O2S2

> <MOLECULAR_WEIGHT>
330.441

> <EXACT_MASS>
330.087197447

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.45520404985616336

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25199795432957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.2467816513333339

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.921972246735621

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
84.1974

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$