25134251
  -OEChem-10051721083D

 40 41  0     1  0  0  0  0  0999 V2000
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    0.1823   -1.9416   -0.1015 N   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8291    1.2711    0.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913   -0.9532    0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7643   -0.8573   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -3.2471   -0.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042   -3.3354    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550   -1.8564   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    0.0709    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071   -0.7793   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646    2.4293    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    0.5188   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -1.0796    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    1.5166   -0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -0.0816    0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    3.3397   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719    1.2164    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.7977    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07736

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$