20995
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.8090    0.3784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870   -1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -0.3427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -0.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -0.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -0.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.6788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.2711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -1.6298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497   -2.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6954   -2.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -2.1088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0786   -1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.4188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20995

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
80.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAGAQAAAAACACEUACyAYAAAAiEACBCAAADAIAgCBBIiBgAAIgIICKgERCAAAAggAAoiAcAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-pentylthiophene

>  <PUBCHEM_IUPAC_CAS_NAME>
2-pentylthiophene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-pentylthiophene

>  <PUBCHEM_IUPAC_NAME>
2-pentylthiophene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-pentylthiophene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amylthiophene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NOYVOSGVFSEKPR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.3

>  <PUBCHEM_EXACT_MASS>
154.081622

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14S

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1=CC=CS1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1=CC=CS1

>  <PUBCHEM_CACTVS_TPSA>
28.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.081622

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  6  8
6  8  8
8  9  8
9  10  8

$$$$
