45792058
  -OEChem-06192423212D

 26 27  0     0  0  0  0  0  0999 V2000
    6.2731    0.0864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.4524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1750    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    1.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    2.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827    3.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0674    3.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    2.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.0213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    1.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    1.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -1.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -2.9540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  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
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 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>
45792058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABEAAAAAAAAAAAAGAAAASAAAAAAAAAAAAAAAAABgAAAHgYAAAAADCvF2ESwAYMAAAiMAiFSEACDAIAgCBBIiBgIBIhIIAAggQFEAAhABgCgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-cyclopropyl-N-(3-thienylmethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-cyclopropyl-N-(3-thiophenylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-cyclopropyl-<I>N</I>-(thiophen-3-ylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-cyclopropyl-N-(thiophen-3-ylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-cyclopropyl-N-(3-thenyl)acetamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
ZFFAELAOSIKOLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
229.0328129

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12ClNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
229.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1N(CC2=CSC=C2)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1N(CC2=CSC=C2)C(=O)CCl

> <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>
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>
10  12  8
10  13  8
12  14  8
2  13  8
2  14  8

$$$$
