5287728
  -OEChem-10051720393D

 59 62  0     0  0  0  0  0  0999 V2000
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   -3.4432    3.9816   -0.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -0.1576    2.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -3.1229    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1721    1.9220   -0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    1.2084   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    2.2039    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3900    1.7636    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454    0.9401    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7916    0.0214    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9613   -0.7336    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8178    0.3624   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495   -2.0271    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9744   -0.5629    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202   -0.9526    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -2.0753    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -2.9340   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -2.1214    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.5628   -1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -1.9308    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -3.3723   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -2.5563   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    2.8754   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4835    1.0675   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    2.8207    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    1.2647    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0718    3.1131    1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221    3.9784    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.9375   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    2.7449   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    1.9554    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8271   -0.8075   -1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0966   -1.4584    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04632

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(CNC2CCN(CC2)S(=O)(=O)NC2=CC(OC3=CC=C(F)C=C3)=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2

> <INCHI_KEY>
JHHBGNIRSUTQAS-UHFFFAOYSA-N

> <FORMULA>
C24H26FN3O4S

> <MOLECULAR_WEIGHT>
471.544

> <EXACT_MASS>
471.16280523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9259491791018027

> <JCHEM_AVERAGE_POLARIZABILITY>
47.593352823544606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(4-fluorophenoxy)phenyl]-4-{[(2-hydroxyphenyl)methyl]amino}piperidine-1-sulfonamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
1.8936999293876906

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.22181619589314

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.100020453350988

> <JCHEM_PKA_STRONGEST_BASIC>
10.82697289979342

> <JCHEM_POLAR_SURFACE_AREA>
90.89999999999999

> <JCHEM_REFRACTIVITY>
124.5164

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$