Mrv1718010271711072D          

 24 26  0  0  0  0            999 V2000
    4.2868    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.8401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.3651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  2  0  0  0  0
 14 13  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00483

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=C(S)CCN(C1)C(C(=O)C1CC1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,11,17,24H,5-10H2,(H,21,22)

> <INCHI_KEY>
HLJDDPUMYDOUGR-UHFFFAOYSA-N

> <FORMULA>
C18H20FNO3S

> <MOLECULAR_WEIGHT>
349.42

> <EXACT_MASS>
349.114792406

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.416872179286216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
0.06139330933236842

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.153862800787799

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8122785228795024

> <JCHEM_PKA_STRONGEST_BASIC>
6.547351825193625

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
93.38000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-5,6-dihydro-2H-pyridin-3-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00483

> <NAME>
R-138727

> <UNII>
FLN02B3F1J

$$$$