179269
  -OEChem-05072405362D

 31 32  0     0  0  0  0  0  0999 V2000
    3.4088   -0.4654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    1.7816    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -0.2429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.5590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6581    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    2.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9216   -2.8864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332   -1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    1.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0846    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9332    3.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4637   -1.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   -1.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264   -0.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5425   -2.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1520   -1.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550   -3.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812   -3.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148    0.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2608    0.8776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306    1.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494    2.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    3.5188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    3.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179269

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABwAAAAAAAAAAAAAAAAAAAAAAAwAAAABIAAAAABAAAAHgQQAAAADATB2AYyB4BABACAAiBCAAAGCAAgIAAAiJIGiIgNJiKEsRuAMCIk0BEKqAeQ0LAOIIABhAAEYgBBAAMIAAjEAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(6,7-dimethoxy-1,2,3,4,5-benzopentathiepin-9-yl)ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO2S5/c1-12-7-5-6(3-4-11)9-10(8(7)13-2)15-17-18-16-14-9/h5H,3-4,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HIKCOAGMCNIBMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
338.95498453

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO2S5

> <PUBCHEM_MOLECULAR_WEIGHT>
339.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C(=C1)CCN)SSSSS2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C(=C1)CCN)SSSSS2)OC

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.95498453

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  14  8
12  15  8
14  16  8
15  16  8
9  11  8
9  12  8

$$$$