3518628
  -OEChem-06192423172D

 27 28  0     0  0  0  0  0  0999 V2000
    8.0687   -2.1448    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -1.2218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1208    2.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -0.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    1.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    0.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5687   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    0.7012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    2.1448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1829    1.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1513   -1.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4610   -0.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3518628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABEAAAAAAAAAAAAAAAAAaIAAAAAAAAAAAASAAABgAAAHgYQAAAADAOB2EAAgYLAAAiMAgFQUACDAIBlCBkAiBEARMhIIDrg1JHEAYhglADoyUcYiECOgAAAAAAAAAAAAAAAAAAAAAAAAgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-chloro-1-oxoethyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-chloroacetyl)amino]-5,6-dihydro-4<I>H</I>-cyclopenta[b]thiophene-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-chloranylethanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-chloroacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11ClN2O2S/c11-4-7(14)13-10-8(9(12)15)5-2-1-3-6(5)16-10/h1-4H2,(H2,12,15)(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
ALPHKUSWEDXBQI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
258.0229765

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11ClN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
258.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C1)SC(=C2C(=O)N)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C1)SC(=C2C(=O)N)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.0229765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
2  11  8
2  13  8
8  11  8
8  12  8

$$$$
