10453870
  -OEChem-10051722333D

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    4.3587   -1.7719   -0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4807    1.2211    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159    0.0724   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250    1.0171   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    2.2622    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7074   -0.1192   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -1.2886   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5963   -1.4800    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9530   -2.6265    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6484    0.2161   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -1.0220    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -3.6153    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -2.1888    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    2.4327    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11698

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(F)C(CC2=CC3=CC=CC=C3S2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FO5S/c22-15-6-5-12(21-20(26)19(25)18(24)16(10-23)27-21)7-13(15)9-14-8-11-3-1-2-4-17(11)28-14/h1-8,16,18-21,23-26H,9-10H2/t16-,18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
AHFWIQIYAXSLBA-RQXATKFSSA-N

> <FORMULA>
C21H21FO5S

> <MOLECULAR_WEIGHT>
404.45

> <EXACT_MASS>
404.109373113

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.70251059735369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-{3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.4588850906666666

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.460978726426944

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.570859112601628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791903690608255

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
102.40809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$