3550423
  -OEChem-06181320422D

 24 24  0     0  0  0  0  0  0999 V2000
    3.7601   -0.7934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    1.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   -0.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    0.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5426    0.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158   -1.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512   -1.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287   -1.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6490   -1.1211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.1043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3550423

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
172

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQQAAAADQDB0gQvkRLIEAisABF3dAAA8KlRCDlBUA0oQACAAABACQAEAAAIEQJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-N-(5-methylthiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-N-(5-methyl-2-thiazolyl)propanamide

> <PUBCHEM_IUPAC_NAME>
2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-N-(5-methyl-1,3-thiazol-2-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-N-(5-methylthiazol-2-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N2OS/c1-5(2)7(11)10-8-9-4-6(3)12-8/h4-5H,1-3H3,(H,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
SNYWNKRAPHMEFC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
184.067034

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
184.25868

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(S1)NC(=O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(S1)NC(=O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.067034

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1  10  8
1  9  8
10  11  8
4  11  8
4  9  8

$$$$