24755471
  -OEChem-10051721143D

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    0.6456    0.0605   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    0.4660   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196   -0.0818   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7485   -0.9124   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -0.3893   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338   -0.4599   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    0.6662   -0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.6518   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2904    0.6003   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0055   -1.7176    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8194   -0.5915    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1947   -0.6593    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08108

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1

> <INCHI_KEY>
PUHRQSFXADUGJW-OAQYLSRUSA-N

> <FORMULA>
C23H20N2O7S

> <MOLECULAR_WEIGHT>
468.479

> <EXACT_MASS>
468.099121694

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.000338453546406

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14440051071449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.908924293666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7518881359493017

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.968481579726704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8665192853640065

> <JCHEM_POLAR_SURFACE_AREA>
153.79

> <JCHEM_REFRACTIVITY>
117.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$