9587374
  -OEChem-04242418392D

 30 31  0     0  0  0  0  0  0999 V2000
    2.0000   -3.3512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    2.7420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650    4.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294    3.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9587374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
381

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABGAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYUAAAADAKF2CCxCYBQAAisAiLyKAADAIAkDRBIilkwCsgIJjKhlxGAMQAk0AEoiYeYgIAOBAAAIAAAAAQIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-thiophenecarboxylic acid [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-[1-azanyl-2-(3,4-dichlorophenyl)ethylidene]amino] thiophene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thiophene-2-carboxylic acid [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10Cl2N2O2S/c14-9-4-3-8(6-10(9)15)7-12(16)17-19-13(18)11-2-1-5-20-11/h1-6H,7H2,(H2,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
MXWMURAWIXCINV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
327.9840041

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10Cl2N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
329.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)C(=O)ON=C(CC2=CC(=C(C=C2)Cl)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)C(=O)O/N=C(/CC2=CC(=C(C=C2)Cl)Cl)\N

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.9840041

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
11  14  8
13  15  8
14  15  8
16  17  8
17  19  8
19  20  8
3  16  8
3  20  8
8  10  8
8  11  8

$$$$