25058128
  -OEChem-10051721143D

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    1.2735   -0.4013   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9667   -0.5090   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1843    0.6293   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976   -1.2033    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5450    0.7380   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1515   -0.1783    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -0.0677    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08112

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CCC(O)=O)(NS(=O)(=O)C1=CC2=C(C=C1)C=C(OCC1=C(F)C=C(C=C1)C#N)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H19FN2O7S/c24-20-9-14(12-25)1-2-17(20)13-33-18-5-3-16-11-19(6-4-15(16)10-18)34(31,32)26-21(23(29)30)7-8-22(27)28/h1-6,9-11,21,26H,7-8,13H2,(H,27,28)(H,29,30)/t21-/m1/s1

> <INCHI_KEY>
IRJUSGUHNFMVCK-OAQYLSRUSA-N

> <FORMULA>
C23H19FN2O7S

> <MOLECULAR_WEIGHT>
486.47

> <EXACT_MASS>
486.089699867

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0003384665829875

> <JCHEM_AVERAGE_POLARIZABILITY>
47.357763702621426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{6-[(4-cyano-2-fluorophenyl)methoxy]naphthalene-2-sulfonamido}pentanedioic acid

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
3.051626229999999

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7518777928895135

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.968462211378303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.867025840449275

> <JCHEM_POLAR_SURFACE_AREA>
153.79

> <JCHEM_REFRACTIVITY>
117.94549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$