7551
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.0000   -4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7551

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
295

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAACAuhkGIwyILABADIECRCWACCAAAhBwAIiAAAZokIICLBk5GMIAhglABIyAcQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chlorophenyl)carbamic acid 4-chlorobut-2-ynyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-chlorobut-2-ynyl <I>N</I>-(3-chlorophenyl)carbamate

>  <PUBCHEM_IUPAC_NAME>
4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranylbut-2-ynyl N-(3-chlorophenyl)carbamate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chlorophenyl)carbamic acid 4-chlorobut-2-ynyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

>  <PUBCHEM_IUPAC_INCHIKEY>
MCOQHIWZJUDQIC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.2

>  <PUBCHEM_EXACT_MASS>
257.001034

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H9Cl2NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
258.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl

>  <PUBCHEM_CACTVS_TPSA>
38.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.001034

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
