155213341
  -OEChem-04242409032D

 32 34  0     0  0  0  0  0  0999 V2000
    3.5013    2.5222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    3.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    1.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -3.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0891    1.7131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    0.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    2.8494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    4.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    4.8830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    4.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    3.2239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4535    2.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -1.0157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -1.0157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -2.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -2.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -4.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -4.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7651   -3.7888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155213341

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHgQIQAAADASF2wa3FoYIFAKiAiJjJHDSiAswoKAdyCAuDJiMLqKEuRuEMChkyBMIqAeQ0AIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1,2,4-triazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1,2,4-triazole

> <PUBCHEM_IUPAC_NAME>
1-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1,2,4-triazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1,2,4-triazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cyclopropylsulfonyl-3-(4-methoxyphenyl)-1,2,4-triazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N3O3S/c1-18-10-4-2-9(3-5-10)12-13-8-15(14-12)19(16,17)11-6-7-11/h2-5,8,11H,6-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GQSKPZWADSFKJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
279.06776246

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
279.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NN(C=N2)S(=O)(=O)C3CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NN(C=N2)S(=O)(=O)C3CC3

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.06776246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
5  11  8
5  6  8
6  12  8
7  11  8
7  12  8

$$$$
