86173
 OpenBabel05082101102D

 44 47  0  0  1  0  0  0  0  0999 V2000
    3.4403    1.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6364   -3.8807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    2.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    3.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -1.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.4794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    2.1193    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4814    3.0704    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2213    1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    3.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4324    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    2.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    1.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872    4.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575    4.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    2.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0221    3.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2408    3.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753    0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5753   -0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    3.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -1.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014   -3.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074   -2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044   -4.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 27  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86173

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
495

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAAAB0AAAHgIIAAAADBbhmCY3HoYIFACiAiBDJAASCAswpYAdyAAOCoifLiKFuxunOCCswBMeqAeQ4KwOICAAAQABAABAQAACAAIAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_NAME>
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BQYJATMQXGBDHF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4

>  <PUBCHEM_EXACT_MASS>
405.064697

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H17Cl2N3O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
406.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
58.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.064697

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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>
10  14  3
13  15  8
13  16  8
15  17  8
16  18  8
17  19  8
18  19  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
6  20  8
6  7  8
7  21  8
8  20  8
8  21  8
9  11  3

$$$$
