39187
  -OEChem-05142410492D

 47 49  0     1  0  0  0  0  0999 V2000
    7.0547   -0.8012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    0.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7771    1.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -0.0325    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3364   -0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -0.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326    0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0417    0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5579    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3719    1.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942    1.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -2.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -2.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   -2.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466   -1.8797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    1.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277    0.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570   -0.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347   -0.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    1.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    1.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    2.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    2.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469    0.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235    0.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628    2.1364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4220    2.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529    1.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  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 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAWAAAAA0QAAAAAAAAFgB8AAAHAQAAAAADAjFXgSywPMMEAigAyRiRACCgCAhAjAI2CA4ZJgIIOLgkZGEIAhggADoyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl)-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl)-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl)-<I>N</I>,<I>N</I>-dimethylethanamine

> <PUBCHEM_IUPAC_NAME>
2-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl)-N,N-dimethylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(9-ethyl-1-methyl-3,4-dihydrothiopyrano[3,4-b]indol-1-yl)-N,N-dimethyl-ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(9-ethyl-1-methyl-3,4-dihydrothiopyran[3,4-b]indol-1-yl)ethyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N2S/c1-5-20-16-9-7-6-8-14(16)15-10-13-21-18(2,17(15)20)11-12-19(3)4/h6-9H,5,10-13H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
BRPOADLGOFPKKJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
302.18167001

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N2S

> <PUBCHEM_MOLECULAR_WEIGHT>
302.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2C3=C1C(SCC3)(C)CCN(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2C3=C1C(SCC3)(C)CCN(C)C

> <PUBCHEM_CACTVS_TPSA>
33.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.18167001

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
15  18  8
16  19  8
18  19  8
2  10  8
2  5  8
4  12  3
5  6  8
6  9  8
9  10  8
9  15  8

$$$$