7058
 OpenBabel05082101102D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.5369   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7058

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
133

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAQAAAAADACAWAAwAcAAAASAAiBCAAACAAAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgIAOkAAAgAAQAAAgAAEAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
naphthalene-2-thiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-naphthalenethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
naphthalene-2-thiol

>  <PUBCHEM_IUPAC_NAME>
naphthalene-2-thiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalene-2-thiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
naphthalene-2-thiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

>  <PUBCHEM_IUPAC_INCHIKEY>
RFCQDOVPMUSZMN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.7

>  <PUBCHEM_EXACT_MASS>
160.034671

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H8S

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=C(C=CC2=C1)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C(C=CC2=C1)S

>  <PUBCHEM_CACTVS_TPSA>
1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.034671

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
10  11  8
2  3  8
2  4  8
2  6  8
3  5  8
3  7  8
4  8  8
5  9  8
6  10  8
7  11  8
8  9  8

$$$$
