2252839
  -OEChem-05072410222D

 48 50  0     0  0  0  0  0  0999 V2000
    7.0468    1.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255    2.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5307    2.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172    2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    2.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    3.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4093    1.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3967    2.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1693    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959    4.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    3.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028    1.3542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804    0.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157    1.0964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0867    1.5733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9337    1.8002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7067    2.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5842    3.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6301    4.6887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545    4.7346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.1185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2252839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
650

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgQQAAAADAjB3gQywJPMEAioAyVyVACCgCBhAjAI2CC4ZNgIYOLAkbGUIAhgliDIyYcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylene]thiazolidin-3-yl]-N-(m-tolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethyl-3-pyrrolyl)methylidene]-3-thiazolidinyl]-N-(3-methylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(5<I>Z</I>)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-<I>N</I>-(3-methylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(5Z)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(5Z)-2,4-bis(oxidanylidene)-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5Z)-2,4-diketo-5-[(1,2,5-trimethylpyrrol-3-yl)methylene]thiazolidin-3-yl]-N-(m-tolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O3S/c1-12-6-5-7-16(8-12)21-18(24)11-23-19(25)17(27-20(23)26)10-15-9-13(2)22(4)14(15)3/h5-10H,11H2,1-4H3,(H,21,24)/b17-10-

> <PUBCHEM_IUPAC_INCHIKEY>
FUWWUGSWWBLLEW-YVLHZVERSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
383.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)NC(=O)CN2C(=O)C(=CC3=C(N(C(=C3)C)C)C)SC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)NC(=O)CN2C(=O)/C(=C/C3=C(N(C(=C3)C)C)C)/SC2=O

> <PUBCHEM_CACTVS_TPSA>
96.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  8
21  22  8
21  24  8
22  23  8
23  25  8
24  26  8
25  26  8
5  10  8
5  8  8
8  9  8
9  11  8

$$$$