44129624
  -OEChem-10051720583D

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   -6.7714   -2.5318   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420   -2.9635    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2423    0.9926    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849    1.9328   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    2.0676   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.3959    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    2.3362   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9231    2.4860   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    1.5151   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.2976   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    1.9107    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827    0.2133   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    1.0043    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.6930   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669   -1.2304    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294   -1.2623    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3773   -2.2367   -0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110   -2.2920    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07237

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COC2=CC=C(C=C2)C(=O)C2=CC=C(C=C2)C2=CSC=C2)CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1

> <INCHI_KEY>
VUWFJUJWAWMRQN-HXUWFJFHSA-N

> <FORMULA>
C22H21NO2S

> <MOLECULAR_WEIGHT>
363.473

> <EXACT_MASS>
363.129299611

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996595549694267

> <JCHEM_AVERAGE_POLARIZABILITY>
41.278316993163834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-({4-[4-(thiophen-3-yl)benzoyl]phenoxy}methyl)pyrrolidine

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.8037560243333335

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.467805122187686

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
105.2743

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$