Mrv1909 08232115042D          

 26 28  0  0  1  0            999 V2000
   -2.4761    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    3.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -0.1575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3657   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8807   -1.4924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    0.6270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 10 18  2  0  0  0  0
 18 17  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 14 23  1  1  0  0  0
 13 24  1  1  0  0  0
 12 25  1  1  0  0  0
  1 26  3  0  0  0  0
M  END
> <DATABASE_ID>
DB15463

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15463

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Belzutifan

> <SYNONYMS>
Belzutifan

> <PRODUCTS>
Welireg

> <INTERNATIONAL_BRANDS>
Welireg

$$$$