1549120
  -OEChem-05201911093D

 34 35  0     0  0  0  0  0  0999 V2000
    0.6350   -0.9768    0.6960 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -2.8274    0.9720 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962    2.1929    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446   -0.4154   -1.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -0.2598   -1.0997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548   -0.1031    0.5363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527    0.7032    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914    1.0521    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -0.0611    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    1.3458    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    1.5996    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -1.2953    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513    0.2334   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -0.1680   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266    2.3479    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -0.2530   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -0.9594    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    0.2482   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3287   -1.3415    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -0.1338   -1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1303   -0.9286   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385   -0.8162    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    0.9297    0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1302    2.6480    0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.4148   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    2.0785    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    3.3297    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    2.4461    2.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744   -1.2883    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    0.8676   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   -1.9604    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158    0.1876   -2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1741   -1.2260   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -0.5375   -2.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  2  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15293

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-

> <INCHI_KEY>
CHNUOJQWGUIOLD-NFZZJPOKSA-N

> <FORMULA>
C15H13NO3S2

> <MOLECULAR_WEIGHT>
319.39

> <EXACT_MASS>
319.033685631

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37193412751157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.212064878333333

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.699616229092004

> <JCHEM_PKA_STRONGEST_BASIC>
-6.842216277944472

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
89.79379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$