19919505
  -OEChem-10271711053D

 41 44  0     1  0  0  0  0  0999 V2000
    4.6123    1.6055   -0.0664 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    0.4512   -2.1609 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857   -1.6768    1.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874   -0.3247    0.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    0.1739    0.0492 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1892   -2.9404   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -3.0836   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -3.8393    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -1.6577    0.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388   -0.3996   -0.1830 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5730    1.3952   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   -0.8345   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525    0.5877    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    2.1313   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.2146   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    1.1491   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -0.8971    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.9611   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    1.1249    1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015   -0.0273    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512    1.8716   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291    2.0354    1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025    2.4088    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -3.4344   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -3.6445   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -2.2777   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038   -3.5231    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -4.9090    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981   -0.7009   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003    1.1384   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    2.1243   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -1.2510   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.6572    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    2.6602    0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    2.8762   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1348   -1.9713    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    0.8617    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309    2.1624   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    2.4565    2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9000    3.1184    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8588    0.5264    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4 20  1  0  0  0  0
  4 41  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00099

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18FNO2S/c19-14-4-2-1-3-13(14)17(18(22)11-5-6-11)20-8-7-15-12(10-20)9-16(21)23-15/h1-4,9,11,17,21H,5-8,10H2

> <INCHI_KEY>
MPLQNQUWLWGOET-UHFFFAOYSA-N

> <FORMULA>
C18H18FNO2S

> <MOLECULAR_WEIGHT>
331.404

> <EXACT_MASS>
331.10422772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.65674992793267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-2-(2-fluorophenyl)-2-{2-hydroxy-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.5653840556402585

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.339611337938155

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.969153551289241

> <JCHEM_PKA_STRONGEST_BASIC>
4.260176090794525

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
87.6606

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-2-(2-fluorophenyl)-2-{2-hydroxy-4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$