65067
  -OEChem-05072407082D

 23 25  0     0  0  0  0  0  0999 V2000
    5.3781   -0.4333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9472    0.4333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.1056    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2425    1.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    1.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828   -1.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116   -1.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3459    0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446   -1.6072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65067

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
197

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAABgAAAAAAAAAAAAAAAAASJEgAAAAAAAAAAAAAAB+AAAGAQAAAAACACEUACwAYAAAAiEACBCAAADAIAgCBBIiBgAAIgIICKgERCAIAAggAAoiAcAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-bis(2-thienyl)thiophene

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dithiophen-2-ylthiophene

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-dithiophen-2-ylthiophene

> <PUBCHEM_IUPAC_NAME>
2,5-dithiophen-2-ylthiophene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dithiophen-2-ylthiophene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-bis(2-thienyl)thiophene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H

> <PUBCHEM_IUPAC_INCHIKEY>
KXSFECAJUBPPFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
247.97881378

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8S3

> <PUBCHEM_MOLECULAR_WEIGHT>
248.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSC(=C1)C2=CC=C(S2)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
84.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.97881378

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  4  8
1  5  8
10  12  8
11  13  8
12  14  8
13  15  8
2  14  8
2  6  8
3  15  8
3  7  8
4  8  8
5  9  8
6  10  8
7  11  8
8  9  8

$$$$