53338906
  -OEChem-05112402382D

 41 42  0     0  0  0  0  0  0999 V2000
    5.4641   -1.8783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.7851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.1464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    2.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9595    1.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    1.0332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    2.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    2.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    1.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9333    4.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2884    3.9238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138    1.7794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2419    1.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9493    3.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011    3.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197    4.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1304    1.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6822    2.2206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0008    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.4983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 19  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53338906

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABmAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgYEAAAADALB2CQyCIMQAAiMAiHSGACCAABgBRgoiACIAsgKICKBEzCAIAAghgCYiYcAgAAOAAAAAACBAAAAAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethylamino 2-[(5Z)-5-[(2,6-dichlorophenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid diethylamino ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethylamino 2-[(5<I>Z</I>)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

> <PUBCHEM_IUPAC_NAME>
diethylamino 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethylamino 2-[(5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(5Z)-5-(2,6-dichlorobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]acetic acid diethylamino ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16Cl2N2O3S2/c1-3-19(4-2)23-14(21)9-20-15(22)13(25-16(20)24)8-10-11(17)6-5-7-12(10)18/h5-8H,3-4,9H2,1-2H3/b13-8-

> <PUBCHEM_IUPAC_INCHIKEY>
QXCKYDNHLLJEDV-JYRVWZFOSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
417.9979401

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16Cl2N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
419.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)OC(=O)CN1C(=O)C(=CC2=C(C=CC=C2Cl)Cl)SC1=S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)OC(=O)CN1C(=O)/C(=C/C2=C(C=CC=C2Cl)Cl)/SC1=S

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.9979401

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$