11561383
  -OEChem-10051720583D

 54 57  0     1  0  0  0  0  0999 V2000
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   -5.7291    0.1890    1.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -2.2490   -0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    1.0476    0.1792 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.6915   -3.3864   -0.0436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887   -1.7767   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0489   -2.3469    0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2844    0.4375    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -1.5391   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386   -0.7482   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    1.2429    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817    0.6080    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -0.9737   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.7034    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2357    0.2426    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237    0.6864    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    3.3790   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352   -2.2053   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    0.6938    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635    1.1485   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.6801    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851    1.5861   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5842    1.1178    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741   -4.7010   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    1.5708    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0481   -1.5070   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1295   -2.4205    0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8483   -0.1474    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07238

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=C(OC2=CC(N(CCO)S(C)(=O)=O)=C(C=C12)C1CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)

> <INCHI_KEY>
WTDWVLJJJOTABN-UHFFFAOYSA-N

> <FORMULA>
C22H23FN2O5S

> <MOLECULAR_WEIGHT>
446.492

> <EXACT_MASS>
446.131170751

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.1836760590520375e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
45.60691579729564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-cyclopropyl-2-(4-fluorophenyl)-6-[N-(2-hydroxyethyl)methanesulfonamido]-N-methyl-1-benzofuran-3-carboxamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.6046104826666665

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.978961036002119

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.33788227864454

> <JCHEM_PKA_STRONGEST_BASIC>
-1.634359676214156

> <JCHEM_POLAR_SURFACE_AREA>
99.85000000000001

> <JCHEM_REFRACTIVITY>
114.36509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$