6102821
  -OEChem-10051721003D

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    0.3730   -1.2572    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -1.2968    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0338   -2.5459   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -0.1191   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -3.5926    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091   -3.6724   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3793    0.7243   -1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.2160    0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    0.7609   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    1.7606   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    1.8545   -1.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0477    2.0981   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4590   -0.3973    1.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07321

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=N2)C(=C1)C1=CN=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)

> <INCHI_KEY>
KOKQLKWXOFRTHE-UHFFFAOYSA-N

> <FORMULA>
C20H15Cl2N3O5S

> <MOLECULAR_WEIGHT>
480.321

> <EXACT_MASS>
479.010946709

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.7259870941855091

> <JCHEM_AVERAGE_POLARIZABILITY>
44.89106114565497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.408537982

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.576822075216806

> <JCHEM_PKA_STRONGEST_BASIC>
2.2881881449094936

> <JCHEM_POLAR_SURFACE_AREA>
103.55000000000001

> <JCHEM_REFRACTIVITY>
114.85739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$