4828237
  -OEChem-06191304072D

 34 35  0     0  0  0  0  0  0999 V2000
    6.2619    0.1115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    2.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    1.6115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.3651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    3.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    3.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -2.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 32  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  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
M  END
> <PUBCHEM_COMPOUND_CID>
4828237

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQAAAACAjF1gSx0LfMEAioASVydACC0C1hErAJ2CA4dJiIaKLAmZGUIAholSLIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-allylbenzimidazol-2-yl)sulfanyl-N-carbamoyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-carbamoyl-2-[(1-prop-2-enyl-2-benzimidazolyl)thio]acetamide

> <PUBCHEM_IUPAC_NAME>
N-carbamoyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-aminocarbonyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1-allylbenzimidazol-2-yl)thio]-N-carbamoyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N4O2S/c1-2-7-17-10-6-4-3-5-9(10)15-13(17)20-8-11(18)16-12(14)19/h2-6H,1,7-8H2,(H3,14,16,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
CHMQFVKWKHBQOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
290.083747

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.34086

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C2=CC=CC=C2N=C1SCC(=O)NC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C2=CC=CC=C2N=C1SCC(=O)NC(=O)N

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.083747

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  15  8
4  10  8
4  8  8
5  10  8
5  9  8
8  12  8
8  9  8
9  13  8

$$$$