2761171
  -OEChem-05132413012D

 21 21  0     0  0  0  0  0  0999 V2000
    2.8660    1.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2761171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAQQAAAADAjBXgQ+gJJIEACkAzRnRACCgCAxAiEI2CA4ZJgIIGLAkZGEIAhggADIyAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethylpyridine-4-carbothioamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-4-pyridinecarbothioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethylpyridine-4-carbothioamide

> <PUBCHEM_IUPAC_NAME>
2-ethylpyridine-4-carbothioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethylpyridine-4-carbothioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethylthioisonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

> <PUBCHEM_IUPAC_INCHIKEY>
AEOCXXJPGCBFJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
166.05646950

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
166.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC=CC(=C1)C(=S)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC=CC(=C1)C(=S)N

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.05646950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2  10  8
2  5  8
5  6  8
6  7  8
7  9  8
9  10  8

$$$$