6918151
  -OEChem-05171814113D

 44 47  0     1  0  0  0  0  0999 V2000
    4.6612    1.1749    0.3392 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    0.0188    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -2.4997   -0.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902    1.8763    0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6616   -0.3809    0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    1.1815    0.0914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8456    2.4289    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    2.2532   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.8896   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0290    1.3382    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.1393    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -0.6362   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    0.6266   -0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -0.9032   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905   -1.3994    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664    0.3593    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938   -0.6043    0.2524 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1331   -1.6470    0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -1.2889    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120    0.7160   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   -0.8869    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    0.9536    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732   -0.1911   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239   -1.7940    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9791   -1.4460   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    1.0076   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    2.5654    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    3.3294   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    3.0321   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    2.3639   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    2.3530    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    1.2061    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.4154   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -1.9598   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -0.3545   -1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -2.1941    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.9333    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557   -2.6328    0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    1.6898   -1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5024   -1.1686    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -0.6983   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5387    0.0794   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2065   -2.7712    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7272   -2.1524   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
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 13 33  1  0  0  0  0
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 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
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 15 36  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14035

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC(=O)C(CC2=CC=C3O[C@@H](CC4=CC=CC=C4)CCC3=C2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO3S/c22-19-18(25-20(23)21-19)12-14-6-9-17-15(10-14)7-8-16(24-17)11-13-4-2-1-3-5-13/h1-6,9-10,16,18H,7-8,11-12H2,(H,21,22,23)/t16-,18?/m1/s1

> <INCHI_KEY>
MVDXXGIBARMXSA-PYUWXLGESA-N

> <FORMULA>
C20H19NO3S

> <MOLECULAR_WEIGHT>
353.44

> <EXACT_MASS>
353.10856465

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.55173581952844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2R)-2-benzyl-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.347013658333333

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.489446639144226

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.613586407345598

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856937692252938

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
98.06410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2R)-2-benzyl-3,4-dihydro-2H-1-benzopyran-6-yl]methyl}-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$