77281
 OpenBabel05082101102D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.3100    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  2  0  0  0  0
 13 29  1  0  0  0  0
 14 20  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77281

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
235

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGAQAAAAADACAWAAwAIAAAASAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
triphenylmethanethiol

>  <PUBCHEM_IUPAC_CAS_NAME>
triphenylmethanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
triphenylmethanethiol

>  <PUBCHEM_IUPAC_NAME>
triphenylmethanethiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
triphenylmethanethiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
triphenylmethanethiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16S/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H

>  <PUBCHEM_IUPAC_INCHIKEY>
JQZIKLPHXXBMCA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.7

>  <PUBCHEM_EXACT_MASS>
276.097272

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H16S

>  <PUBCHEM_MOLECULAR_WEIGHT>
276.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)S

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)S

>  <PUBCHEM_CACTVS_TPSA>
1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.097272

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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  16  8
11  17  8
12  18  8
13  19  8
14  20  8
15  18  8
16  19  8
17  20  8
3  6  8
3  9  8
4  10  8
4  7  8
5  11  8
5  8  8
6  12  8
7  13  8
8  14  8
9  15  8

$$$$
