4961595
  -OEChem-06192423182D

 22 22  0     1  0  0  0  0  0999 V2000
    6.8870   -1.9172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.3784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.6571    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6180    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    0.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    1.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    1.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3162   -0.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4961595

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
165

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABEAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgYQAAAACCvF0ESyAYLAAAiMACFSEACDAIAgCBBIiJgIBIhIICKgkRHEAAhglgCoiAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[1-(2-thienyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(1-thiophen-2-ylethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(1-thiophen-2-ylethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(1-thiophen-2-ylethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(1-thiophen-2-ylethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[1-(2-thienyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10ClNOS/c1-6(10-8(11)5-9)7-3-2-4-12-7/h2-4,6H,5H2,1H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
VRCUYEBCUHAHLH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
203.0171628

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10ClNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
203.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CS1)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CS1)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
57.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.0171628

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10  11  8
2  11  8
2  6  8
5  7  3
6  8  8
8  10  8

$$$$
