27559
  -OEChem-04252410192D

 31 33  0     0  0  0  0  0  0999 V2000
    5.7895    1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    1.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7895    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2437    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985    0.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    0.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0565   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3307   -1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1734   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    2.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    2.4831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -0.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8985   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    2.5433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    2.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    0.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -0.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8789    1.4988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    2.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8757    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8766   -1.8807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5538    0.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931   -2.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407   -1.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAFix8AAAHAAQAAAADAjBHgQywPPMEACgAyRiRACCgCAhAiAI2KA4ZJgIIOLA0ZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-2,3,4,5-tetrahydro-1<I>H</I>-azepino[4,5-b]indole

> <PUBCHEM_IUPAC_NAME>
6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-2,3,4,5-tetrahydro-1H-azepin[4,5-b]indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2/c1-15-12-5-3-2-4-10(12)11-6-8-14-9-7-13(11)15/h2-5,14H,6-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZBXDOQWPGBISAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
200.131348519

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(CCNCC2)C3=CC=CC=C31

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(CCNCC2)C3=CC=CC=C31

> <PUBCHEM_CACTVS_TPSA>
17

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.131348519

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1  3  8
1  8  8
12  14  8
13  15  8
14  15  8
3  4  8
4  7  8
7  12  8
7  8  8
8  13  8

$$$$