50988889
  -OEChem-06192423212D

 26 27  0     1  0  0  0  0  0999 V2000
    2.0000   -2.0194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    0.7593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.0684    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3660    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    1.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9351   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720    0.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    2.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    2.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    2.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    1.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    0.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    1.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995   -0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50988889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABEAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgYAAAAADCvF2ESwAYMAAAiMAiFSEACDAIAgCBBIiBgIBIhIIAIgkQHEAAhghgCoCAMQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-1-[2-(3-thienyl)pyrrolidin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-1-[2-(3-thiophenyl)-1-pyrrolidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-1-(2-thiophen-3-ylpyrrolidin-1-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-chloro-1-(2-thiophen-3-ylpyrrolidin-1-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-1-[2-(3-thienyl)pyrrolidino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12ClNOS/c11-6-10(13)12-4-1-2-9(12)8-3-5-14-7-8/h3,5,7,9H,1-2,4,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
NLMJBFLSTICGSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
229.0328129

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12ClNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
229.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(N(C1)C(=O)CCl)C2=CSC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(N(C1)C(=O)CCl)C2=CSC=C2

> <PUBCHEM_CACTVS_TPSA>
48.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.0328129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  14  8
2  12  8
2  14  8
5  9  3
9  11  8
9  12  8

$$$$
