127153
  -OEChem-04242419482D

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    2.9176   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    2.4606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3009    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.5993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -2.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    2.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    2.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -2.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.4007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -0.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.3267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -2.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -2.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413   -1.4946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -2.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736   -2.5612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
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 13 31  1  0  0  0  0
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 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 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>
127153

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFjB8AAAHgAQAAAADCzBngY+xvPJlACgAzRnRACCiCAxIiAI2aA+bJgMJuLEsZuEMChk0BHI6Aew0PIOgEABQAAaAAAQgAaAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxy-<I>N</I>,<I>N</I>-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine

> <PUBCHEM_IUPAC_NAME>
6-methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-methoxy-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl)-dipropyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N2O/c1-4-8-20(9-5-2)14-10-13-12-19-16-6-7-17(21-3)15(11-14)18(13)16/h6-7,12,14,19H,4-5,8-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BMZWFSGTPJUKJR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
286.204513457

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
286.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)C1CC2=CNC3=C2C(=C(C=C3)OC)C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)C1CC2=CNC3=C2C(=C(C=C3)OC)C1

> <PUBCHEM_CACTVS_TPSA>
28.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.204513457

> <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>
12  17  8
14  18  8
17  18  8
4  2  3
3  12  8
3  13  8
7  13  8
7  9  8
8  14  8
8  9  8
9  12  8

$$$$