68701945
  -OEChem-05191310222D

 66 64  0     0  0  0  0  0  0999 V2000
    5.3429    4.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    6.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828   10.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    9.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488    9.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    9.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    7.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4167    8.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6857    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6857    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6857    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6857    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   11.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   11.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8197   11.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458   11.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  2 65  1  0  0  0  0
  2 66  1  0  0  0  0
  3 23  1  0  0  0  0
  3 59  1  0  0  0  0
  4 24  1  0  0  0  0
  4 60  1  0  0  0  0
  5 25  1  0  0  0  0
  5 61  1  0  0  0  0
  6 26  1  0  0  0  0
  6 62  1  0  0  0  0
  7 13  1  0  0  0  0
  7 55  1  0  0  0  0
  7 56  1  0  0  0  0
  8 14  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 11  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 12  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  0  0  0  0
 15 37  1  0  0  0  0
 16 28  1  0  0  0  0
 16 38  1  0  0  0  0
 17 29  1  0  0  0  0
 17 35  1  0  0  0  0
 18 30  1  0  0  0  0
 18 36  1  0  0  0  0
 19 31  2  0  0  0  0
 19 41  1  0  0  0  0
 20 32  2  0  0  0  0
 20 42  1  0  0  0  0
 21 33  2  0  0  0  0
 21 39  1  0  0  0  0
 22 34  2  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 31  1  0  0  0  0
 24 28  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 25 33  1  0  0  0  0
 26 30  2  0  0  0  0
 26 34  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 33 49  1  0  0  0  0
 34 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68701945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABgAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAHgAQCAAACAyBkAAwxoBAAgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOAcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminophenol;hydrogen sulfide

> <PUBCHEM_IUPAC_CAS_NAME>
4-aminophenol;sulfane

> <PUBCHEM_IUPAC_NAME>
4-aminophenol;sulfane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanylphenol;sulfane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminophenol;hydrogen sulfide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/4C6H7NO.2H2S/c4*7-5-1-3-6(8)4-2-5;;/h4*1-4,8H,7H2;2*1H2

> <PUBCHEM_IUPAC_INCHIKEY>
FOOBBTVPBFHYPK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
504.186498

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
504.66528

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.S.S

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.S.S

> <PUBCHEM_CACTVS_TPSA>
187

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
504.186498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
35

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  19  8
12  16  8
12  20  8
13  17  8
13  21  8
14  18  8
14  22  8
15  27  8
16  28  8
17  29  8
18  30  8
19  31  8
20  32  8
21  33  8
22  34  8
23  27  8
23  31  8
24  28  8
24  32  8
25  29  8
25  33  8
26  30  8
26  34  8

$$$$