F1K
  Mrv0541 02241213372D          

 22 23  0  0  0  0            999 V2000
    2.2401   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    0.8251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5257    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -2.8874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901    0.8251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7 20  1  0  0  0  0
 10  8  1  1  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  6  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07737

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1

> <INCHI_KEY>
OYTFYWWLBPDTNS-AWEZNQCLSA-N

> <FORMULA>
C15H22FN3OS

> <MOLECULAR_WEIGHT>
311.418

> <EXACT_MASS>
311.146761236

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8820897314348558

> <JCHEM_AVERAGE_POLARIZABILITY>
33.3067422633937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.2493163320000003

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.380609637167565

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.191535252256008

> <JCHEM_PKA_STRONGEST_BASIC>
7.875252113960029

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
85.30760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide

$$$$