1548887
  -OEChem-10051719193D

 42 44  0     1  0  0  0  0  0999 V2000
   -6.0158   -0.1468   -0.5535 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.8176   -4.2629    0.1823 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4240    0.4621   -0.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    0.5893   -1.7442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7404    0.0925    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    0.5542    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900   -0.6598    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879    1.6224    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.1605    0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.3019    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3880    0.4854    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.9134    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697   -1.9941    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509   -1.2584    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    3.0672    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7627    1.4106    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.9665    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -2.6016    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    0.5217   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631    1.2534   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    1.1039    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3452    0.4641   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    0.7772   -1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.6276    0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -1.9135   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.4187    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    1.3438    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    2.9976    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061   -2.2961    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011   -1.0475   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    3.2211    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545    3.5203    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    3.6078   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.3751   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633    1.4935   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    1.2260    2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9514    0.6548   -2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    0.3860    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    0.4813   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916   -2.1148   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5488   -2.4757   -0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954   -2.2156    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
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  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
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 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00605

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CC(O)=O)C2=CC(F)=CC=C2\C1=C/C1=CC=C(C=C1)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

> <INCHI_KEY>
MLKXDPUZXIRXEP-MFOYZWKCSA-N

> <FORMULA>
C20H17FO3S

> <MOLECULAR_WEIGHT>
356.411

> <EXACT_MASS>
356.088243305

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987706615081504

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21306861562222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1Z)-5-fluoro-1-[(4-methanesulfinylphenyl)methylidene]-2-methyl-1H-inden-3-yl]acetic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.9261546376666665

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.87115008865042

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.090206179273906

> <JCHEM_PKA_STRONGEST_BASIC>
-8.134925876008337

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
99.5588

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$