208901
  -OEChem-10051720503D

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   -5.9163   -1.0417    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    1.5232    1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889    1.5374   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600   -2.7291    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631   -0.4182    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.2242    1.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    0.2384   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814   -3.9317    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -4.2254    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0071   -0.3676    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    4.1044   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7458    4.6559    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3676    2.0387   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06536

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCO[C@@H](CC1=CC=C(OCCC2=CC=C(OS(C)(=O)=O)C=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1

> <INCHI_KEY>
CXGTZJYQWSUFET-IBGZPJMESA-N

> <FORMULA>
C20H24O7S

> <MOLECULAR_WEIGHT>
408.465

> <EXACT_MASS>
408.124273812

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994630310801901

> <JCHEM_AVERAGE_POLARIZABILITY>
42.56202987241289

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-ethoxy-3-(4-{2-[4-(methanesulfonyloxy)phenyl]ethoxy}phenyl)propanoic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.142194150999999

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.730182447999135

> <JCHEM_PKA_STRONGEST_BASIC>
-4.123135970669264

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
103.52280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$