4131588
  -OEChem-05211318092D

 38 39  0     0  0  0  0  0  0999 V2000
    6.3301   -3.1012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    2.9920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    4.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.2911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    3.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399    4.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5310    5.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3954    3.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4131588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABkAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABwAAAHgYQAAAACA6F0CKyx4LABAiMACVSUACDCIAhL1BIiBgHb4gOJyPls5uFMChl1BX46AewYAwAAGAACAIAGAAAwAAQBAAwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-chloro-2,4-dimethoxy-phenyl)-2-(2-thienylmethylsulfanyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-chloro-2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylthio)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(5-chloro-2,4-dimethoxyphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-chloranyl-2,4-dimethoxy-phenyl)-2-(thiophen-2-ylmethylsulfanyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-chloro-2,4-dimethoxy-phenyl)-2-(2-thenylthio)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16ClNO3S2/c1-19-13-7-14(20-2)12(6-11(13)16)17-15(18)9-21-8-10-4-3-5-22-10/h3-7H,8-9H2,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
UWKQLSGMVWBSNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
357.026013

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16ClNO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.87544

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1NC(=O)CSCC2=CC=CS2)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1NC(=O)CSCC2=CC=CS2)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.026013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
11  13  8
13  16  8
17  18  8
18  19  8
19  20  8
3  17  8
3  20  8
8  10  8
8  9  8
9  11  8

$$$$