33471
  -OEChem-05112405142D

 28 30  0     0  0  0  0  0  0999 V2000
    3.8908   -0.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    1.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -0.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -0.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5837   -1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -1.0446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    0.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369   -0.6078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    1.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    2.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4194    0.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    1.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -2.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9642   -0.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -2.8599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511   -1.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAABYAAAFix8AAAHAAQAAAADAjBHgQwwPPMEACgAyRiRACCgCAhAiAI2KA4ZJgIYOLA0ZGUIAhgkADIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,4,5-tetrahydro-1<I>H</I>-[1,4]diazepino[1,2-a]indole

> <PUBCHEM_IUPAC_NAME>
2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5-tetrahydro-1H-[1,4]diazepin[1,2-a]indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/h1-2,4-5,8,13H,3,6-7,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
FEJCIXJKPISCJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
186.115698455

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2

> <PUBCHEM_MOLECULAR_WEIGHT>
186.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCC2=CC3=CC=CC=C3N2C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCC2=CC3=CC=CC=C3N2C1

> <PUBCHEM_CACTVS_TPSA>
17

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.115698455

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  4  8
1  6  8
11  13  8
12  14  8
13  14  8
4  10  8
6  11  8
6  9  8
9  10  8
9  12  8

$$$$