5743585
  -OEChem-05032423532D

 39 40  0     1  0  0  0  0  0999 V2000
    5.4434   -0.2094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    1.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7524   -1.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184    2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    0.3784    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0614   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7524   -1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    1.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    1.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    1.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290    1.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    3.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7290    2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3305    3.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509    3.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8539    3.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    0.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8386   -2.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7046   -2.4710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418   -1.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168   -2.5358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -1.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -2.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -3.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -3.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 16  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5743585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAAAAAAHgQAAAAACADlwAaCCAMABAiIACHSWAAAAABAAhAAAACIAEAARAIAoCAWAAAAAgCAIEAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (2Z)-2-[3-methyl-4-oxo-5-(1-piperidyl)thiazolidin-2-ylidene]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-2-[3-methyl-4-oxo-5-(1-piperidinyl)-2-thiazolidinylidene]acetic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (2<I>Z</I>)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate

> <PUBCHEM_IUPAC_NAME>
ethyl (2Z)-2-(3-methyl-4-oxo-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (2Z)-2-(3-methyl-4-oxidanylidene-5-piperidin-1-yl-1,3-thiazolidin-2-ylidene)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-2-(4-keto-3-methyl-5-piperidino-thiazolidin-2-ylidene)acetic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20N2O3S/c1-3-18-11(16)9-10-14(2)12(17)13(19-10)15-7-5-4-6-8-15/h9,13H,3-8H2,1-2H3/b10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
ZCKKHYXUQFTBIK-KTKRTIGZSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
284.11946368

> <PUBCHEM_MOLECULAR_FORMULA>
C13H20N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
284.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C1N(C(=O)C(S1)N2CCCCC2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C=C\1/N(C(=O)C(S1)N2CCCCC2)C

> <PUBCHEM_CACTVS_TPSA>
75.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.11946368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  5  3

$$$$