4962260
  -OEChem-06192423182D

 27 28  0     1  0  0  0  0  0999 V2000
    6.3981    2.5173    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.1727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    2.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  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 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4962260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAHgIQAAAADC/hmEYwBoLABACIAiFSEACCCAAgIAAIiIAODIhMJiKEsRvGOCjm1hGIqAeQwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-chroman-4-yl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(3,4-dihydro-2H-1-benzopyran-4-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(3,4-dihydro-2<I>H</I>-chromen-4-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(3,4-dihydro-2H-chromen-4-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(3,4-dihydro-2H-chromen-4-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-chroman-4-yl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12ClNO2/c12-7-11(14)13-9-5-6-15-10-4-2-1-3-8(9)10/h1-4,9H,5-7H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
NSLMBOGOVJIBJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
225.0556563

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
225.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COC2=CC=CC=C2C1NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COC2=CC=CC=C2C1NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.0556563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  8
11  14  8
12  14  8
5  4  3
7  10  8
7  9  8
9  11  8

$$$$
