117947097
  -OEChem-08232111043D

 38 40  0     1  0  0  0  0  0999 V2000
    3.9605    1.6514   -0.4665 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -2.7308   -0.8678 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -2.7800    0.9909 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8059    1.3388    1.2849 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -1.4050   -0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -0.1135    1.6972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084    3.0664   -0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794    0.7054   -0.0321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -0.6646   -3.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222   -1.4003    0.3810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1841   -0.2294    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1177   -2.5626    0.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9673   -2.0986    1.2951 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9454   -0.6348    0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    1.0953    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0801    0.2719    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.0158    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    1.6072    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    1.5287   -2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    0.0863    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003   -0.2478   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    0.6218    1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421   -0.0466   -1.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7014    0.8233    0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.4891   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -0.3875   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -1.4176    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -3.5161    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -2.2474    2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5190    3.0664    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    2.3548    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -2.2516   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    2.1980   -2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    0.4997   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    1.8363   -2.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5147   -0.6824   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.8845    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906    0.6525   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  9 26  3  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15463

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=CC=C(OC2=CC(=CC(F)=C2)C#N)C2=C1[C@H](O)[C@H](F)[C@@H]2F

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1

> <INCHI_KEY>
LOMMPXLFBTZENJ-ZACQAIPSSA-N

> <FORMULA>
C17H12F3NO4S

> <MOLECULAR_WEIGHT>
383.34

> <EXACT_MASS>
383.043913533

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00039074511775059596

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20066720533374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.8777979339999993

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.20067027258909

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.529253006942032

> <JCHEM_PKA_STRONGEST_BASIC>
-3.738557485653073

> <JCHEM_POLAR_SURFACE_AREA>
87.39000000000001

> <JCHEM_REFRACTIVITY>
85.8219

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-methanesulfonyl-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

> <JCHEM_VEBER_RULE>
0

$$$$