132327018
  -OEChem-06192423302D

 34 35  0     0  0  0  0  0  0999 V2000
    2.2788   -1.7071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    3.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -0.1193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    2.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -0.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.2019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    1.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    1.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    1.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    1.2730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -3.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -3.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -3.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -4.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -4.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -4.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    4.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169    4.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132327018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAABgAAAHgQAAAAACADB0gQvkRMIEAisADF3dACA8KlxCDhJUAwoQEiAYABgiQAUAAAIBgLAQKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(5-ethylthiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(5-ethyl-2-thiazolyl)-1-piperazinyl]-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(5-ethyl-1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(5-ethylthiazol-2-yl)piperazino]prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N3OS/c1-3-10-9-13-12(17-10)15-7-5-14(6-8-15)11(16)4-2/h4,9H,2-3,5-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HDPQCGAKBPMKBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
251.10923335

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
251.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CN=C(S1)N2CCN(CC2)C(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CN=C(S1)N2CCN(CC2)C(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
251.10923335

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1  10  8
1  12  8
12  13  8
5  10  8
5  13  8

$$$$
