798
  Mrv0541 02241213172D          

 27 30  0  0  0  0            999 V2000
    3.2701    0.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -2.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -3.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -4.5426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8881   -3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168    1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    1.6769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4849    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6244    2.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    1.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  2  0  0  0  0
 13  3  2  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14 19  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07237

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07237

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone

$$$$