46500335
  -OEChem-04262404212D

 38 40  0     0  0  0  0  0  0999 V2000
    2.3090    3.3965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -4.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766   -0.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -2.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -1.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5679   -3.9843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -4.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -3.6753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    1.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499   -3.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    4.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    2.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    4.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -2.4994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -2.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -0.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -1.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -1.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944    0.9297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    5.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    2.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    4.0669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    4.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775    5.2462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -4.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -3.0688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    4.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  2  0  0  0  0
  9 18  2  0  0  0  0
 10 18  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46500335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBz8ABAAAAAAAAAAAAAAAAAAWLEgAAAAAAAAAAAAAAB+AAAHgQcAAAADAjF3gSzsZJ6AAivAzdzdgCTBKQnGBB/mBmwVNqIYHrg2RCUAYBgiILoyWYYAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(3-methyl-2-thienyl)methyleneamino]triazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(3-methyl-2-thiophenyl)methylideneamino]-4-triazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-<I>N</I>-[(<I>E</I>)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]triazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-ethyl-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1,2,3-triazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-aminofurazan-3-yl)-5-ethyl-N-[(E)-(3-methyl-2-thienyl)methyleneamino]triazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N8O2S/c1-3-8-10(16-20-21(8)12-11(14)18-23-19-12)13(22)17-15-6-9-7(2)4-5-24-9/h4-6H,3H2,1-2H3,(H2,14,18)(H,17,22)/b15-6+

> <PUBCHEM_IUPAC_INCHIKEY>
NLSIFVLQIHBLQI-GIDUJCDVSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
346.09604289

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N8O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
346.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N=NN1C2=NON=C2N)C(=O)NN=CC3=C(C=CS3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N=NN1C2=NON=C2N)C(=O)N/N=C/C3=C(C=CS3)C

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.09604289

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
1  20  8
1  24  8
12  14  8
16  18  8
19  20  8
19  21  8
2  8  8
2  9  8
21  24  8
4  12  8
4  5  8
5  6  8
6  14  8
8  16  8
9  18  8

$$$$