9904242
  -OEChem-04192418402D

 47 49  0     1  0  0  0  0  0999 V2000
    7.2740    1.4783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    0.4783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1799   -0.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1719   -1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -1.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298   -2.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342    2.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -3.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9983    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142    0.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7899   -0.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3935    0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    0.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706   -0.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3764   -1.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7835   -0.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3524    1.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7482    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    2.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988   -2.9009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    3.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5240    2.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    2.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    3.5584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -3.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -0.6969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910   -3.4850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3104    2.9492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5340    3.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    4.0207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    4.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    3.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 41  1  0  0  0  0
  3 22  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 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 22  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>
9904242

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFjB8AAAHAAQAAAADCjBHgQywPPJkACwByRiRACigCAhAiAImSA4ZJgIoOLAkZGEIAhgkADIyA8QgMAOiAACQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>R</I>)-8-(dipropylamino)-6,7,8,9-tetrahydro-3<I>H</I>-benzo[e]indole-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benzo[e]indole-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8R)-8-(dipropylamino)-6,7,8,9-tetrahydro-3H-benz[e]indole-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3/c1-3-9-22(10-4-2)16-7-5-14-6-8-19-18(17(14)12-16)11-15(13-20)21-19/h6,8,11,16,21H,3-5,7,9-10,12H2,1-2H3/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WDDZPZKGLZNGEH-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
295.204847810

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3

> <PUBCHEM_MOLECULAR_WEIGHT>
295.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN(CCC)C1CCC2=C(C1)C3=C(C=C2)NC(=C3)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN(CCC)[C@@H]1CCC2=C(C1)C3=C(C=C2)NC(=C3)C#N

> <PUBCHEM_CACTVS_TPSA>
42.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.204847810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4  1  6
12  14  8
12  18  8
13  17  8
14  17  8
18  19  8
2  14  8
2  19  8
8  12  8
8  9  8
9  13  8

$$$$