60870
  -OEChem-05102422072D

 50 53  0     1  0  0  0  0  0999 V2000
    3.6636   -3.9304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    2.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    0.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -6.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -5.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2798    3.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -3.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -4.3371    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4432   -2.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -0.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727   -5.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0888    1.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579    3.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6647    4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    5.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6592    4.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    6.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0659    5.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4782    6.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -4.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   -3.7295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5447   -3.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    2.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    1.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.7705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -2.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462   -2.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -1.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462   -1.0271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -6.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    0.6491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4256    0.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032    0.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    5.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0236    3.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1192    6.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    5.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7303    6.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 42  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
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 14 21  2  0  0  0  0
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 25 26  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
643

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAyF3gCyhJLIFEioA6VyVASCiCBvYDAImCG1TNgOJrLktTuPOSjk1CHYqYeczuDuQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[4-[3-(5-methyl-2-phenyl-oxazol-4-yl)propanoyl]phenyl]methyl]thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-[3-(5-methyl-2-phenyl-4-oxazolyl)-1-oxopropyl]phenyl]methyl]thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-[3-(5-methyl-2-phenyl-oxazol-4-yl)propanoyl]benzyl]thiazolidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O4S/c1-14-18(24-22(29-14)17-5-3-2-4-6-17)11-12-19(26)16-9-7-15(8-10-16)13-20-21(27)25-23(28)30-20/h2-10,20H,11-13H2,1H3,(H,25,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
QQKNSPHAFATFNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
420.11437830

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)CC4C(=O)NC(=O)S4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(O1)C2=CC=CC=C2)CCC(=O)C3=CC=C(C=C3)CC4C(=O)NC(=O)S4

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.11437830

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
13  19  8
13  20  8
14  21  8
16  19  8
17  20  8
2  21  8
2  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  14  8
7  22  8
9  8  3

$$$$