43234
 OpenBabel05082101102D

 39 41  0  0  1  0  0  0  0  0999 V2000
    3.4403   -0.2736    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -3.2736    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    0.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    1.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    0.7264    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4814    1.6774    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6724    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324    1.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6403    2.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    1.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    2.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    2.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187    1.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520    1.9648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    0.0357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -0.1301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    3.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0207    2.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753   -0.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7830    2.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811    3.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3998    3.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -2.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753   -2.0836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    0.3122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    3.0942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7 20  2  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
43234

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
377

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAGAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgIIAAAADBbhmCY3GIYIFACiAiBDJAASAAswhYAdyAAICoibLiKBuxmnMAAswAMeqAeQwKAOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_NAME>
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
STJLVHWMYQXCPB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.5

>  <PUBCHEM_EXACT_MASS>
341.069782

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H17Cl2N3O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
342.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
49.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.069782

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
13  15  8
13  16  8
15  18  8
16  19  8
18  21  8
19  21  8
5  20  8
5  6  8
6  22  8
7  20  8
7  22  8
8  12  3
9  11  3

$$$$
