9970488
  -OEChem-06181316592D

 39 42  0     1  0  0  0  0  0999 V2000
    2.8680    2.8736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    1.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5279   -2.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -0.1715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5238    0.3285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7478    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398    1.3769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3898   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6578   -1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    1.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -1.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399   -2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   -1.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0078   -1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9250   -0.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    0.7478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    0.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -0.2499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    1.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0004   -0.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6019    0.4111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0428    2.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    2.3737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    1.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    1.2902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145   -1.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6256   -1.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -3.3702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -3.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016   -3.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    3.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    3.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  6  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  1  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9970488

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
335

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFjx8AAAHAQQAAAADSjFXgS+wPLJkAigAzRnRACCgCAxAjAI2aA4ZJgIIOLgkZGEIAhgkADIyAcQgMAOgAAAQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aR,9R,10aR)-9-(methylsulfanylmethyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,9R,10aR)-9-[(methylthio)methyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_NAME>
(6aR,9R,10aR)-9-(methylsulfanylmethyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aR,9R,10aR)-9-(methylsulfanylmethyl)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,9R,10aR)-9-[(methylthio)methyl]-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20N2S/c1-19-9-10-5-13-12-3-2-4-14-16(12)11(8-18-14)6-15(13)17-7-10/h2-4,8,10,13,15,17-18H,5-7,9H2,1H3/t10-,13-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHDLEAVQICQCHC-WDBKCZKBSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
272.13472

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
272.4084

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCC1CC2C(CC3=CNC4=CC=CC2=C34)NC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)NC1

> <PUBCHEM_CACTVS_TPSA>
53.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.13472

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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  12  8
11  14  8
12  16  8
14  17  8
15  18  8
17  18  8
3  14  8
3  16  8
4  20  6
5  21  5
7  13  5
9  11  8
9  15  8

$$$$