121230782
  -OEChem-10271711073D

 44 46  0     1  0  0  0  0  0999 V2000
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   -3.1513   -0.3144   -2.0252 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    1.7641    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276    1.4908    0.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.3696    1.7226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -0.4649   -0.1024 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7622    2.8646   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    3.9762   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    3.1180   -1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    1.6468    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996    0.3250   -0.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1238   -1.7464   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    0.2824   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2439   -0.4058    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -2.6126   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -0.5240   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -1.8731   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    0.3334   -0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2636   -0.6872   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699   -0.7981    1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4092   -1.3609   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156   -1.4718    1.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.7000    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5353   -1.7532    1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296    3.1519   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    3.8627    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    3.5549   -2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    2.4515   -1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    4.9914   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017    0.5449   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763   -1.5989   -1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -2.3253   -0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5763    1.1205    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    0.6945   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -3.4746   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   -3.0039    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    1.2492   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7149   -0.1851   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -0.6033    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028   -1.5801   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -1.7803    2.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -4.0618   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270   -2.2785    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8943    1.7581    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 42  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 23  1  0  0  0  0
  4 44  1  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
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  9 28  1  0  0  0  0
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 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00483

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$