2743870
  -OEChem-04242414522D

 25 26  0     0  0  0  0  0  0999 V2000
    5.5202    0.4694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1588   -1.1942    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2313   -2.8881    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5371   -3.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -0.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2414    0.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802   -2.5791    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7601    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    2.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0723   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414   -0.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    3.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    1.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9721    2.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    1.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3580   -0.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    3.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    3.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
2743870

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzsABgAAAAAAAAAAAAAAAAAWIAAAAAAAAAAAAAAAABgAAAHgQcAAAACADBQgQtgRN6UAitADBndwCQ8aBRGjhvQAwIMAKAQAAACQAQAAAABoIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-allyl-3-(5-nitrothiazol-2-yl)sulfanyl-1H-1,2,4-triazol-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(5-nitro-2-thiazolyl)thio]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-prop-2-enyl-1<I>H</I>-1,2,4-triazol-5-one

> <PUBCHEM_IUPAC_NAME>
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-allyl-3-[(5-nitrothiazol-2-yl)thio]-1H-1,2,4-triazol-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7N5O3S2/c1-2-3-12-6(14)10-11-7(12)18-8-9-4-5(17-8)13(15)16/h2,4H,1,3H2,(H,10,14)

> <PUBCHEM_IUPAC_INCHIKEY>
YSZAZEPYQPEATB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
284.99903145

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7N5O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
285.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C(=O)NN=C1SC2=NC=C(S2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C(=O)NN=C1SC2=NC=C(S2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.99903145

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
16  17  8
2  15  8
2  16  8
6  12  8
6  13  8
7  13  8
7  8  8
8  12  8
9  15  8
9  17  8

$$$$