F1J
  Mrv0541 02241213372D          

 21 22  0  0  0  0            999 V2000
    1.4462    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    0.2212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6972   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    1.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    0.6337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -0.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.0163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    0.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07736

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1

> <INCHI_KEY>
CEXXKSSFAKABEN-ZDUSSCGKSA-N

> <FORMULA>
C14H20FN3OS

> <MOLECULAR_WEIGHT>
297.392

> <EXACT_MASS>
297.131111172

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8817274503888595

> <JCHEM_AVERAGE_POLARIZABILITY>
31.304688896419492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.0334491329999995

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.365191490563596

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.074196070131928

> <JCHEM_PKA_STRONGEST_BASIC>
7.874579110575701

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
80.59620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07736

> <DRUG_GROUPS>
experimental

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

$$$$