708857
 OpenBabel05082101102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.4347   -1.3933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.3988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    0.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5294   -0.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6650   -2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
708857

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
248

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAABgAAAHAQAAAAACADFUASzAYMAAAikACJiJACDAIEgCBBJiBgYAJgIICKgWRCEAAAggACoiAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-2-[(E)-2-(2-thienyl)vinyl]-5,6-dihydro-4H-pyrimidine

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-2-[(<I>E</I>)-2-thiophen-2-ylethenyl]-5,6-dihydro-4<I>H</I>-pyrimidine

>  <PUBCHEM_IUPAC_NAME>
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6-dihydro-4H-pyrimidine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-2-[(E)-2-(2-thienyl)vinyl]-5,6-dihydro-4H-pyrimidine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/b6-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
YSAUAVHXTIETRK-AATRIKPKSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
206.08777

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H14N2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCCN=C1C=CC2=CC=CS2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCCN=C1/C=C/C2=CC=CS2

>  <PUBCHEM_CACTVS_TPSA>
43.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.08777

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  11  8
1  14  8
11  12  8
12  13  8
13  14  8

$$$$
