3058404
  -OEChem-06192423172D

 25 25  0     0  0  0  0  0  0999 V2000
    8.9086    0.2056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -1.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087   -0.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618    1.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    1.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    1.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    0.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 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
M  END
> <PUBCHEM_COMPOUND_CID>
3058404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgIAAAAACAfBkEQyBIMABECIAKFSEACCCAAkIAAIiAGODMhOJjKEtTvHGSjkxhGYqYeYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-methyl-N-[(5-methyl-2-furanyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-methyl-<I>N</I>-[(5-methylfuran-2-yl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-methyl-N-[(5-methyl-2-furyl)methyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12ClNO2/c1-7-3-4-8(13-7)6-11(2)9(12)5-10/h3-4H,5-6H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FWBLCAAYFDBWMO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
201.0556563

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
201.65

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)CN(C)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)CN(C)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
33.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
201.0556563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2  6  8
2  8  8
6  7  8
7  10  8
8  10  8

$$$$
