44457803
  -OEChem-04262421362D

 55 58  0     1  0  0  0  0  0999 V2000
    2.0116    0.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.8667    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.5317   -3.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -0.1748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6616   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    0.8736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3937   -1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6616   -1.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5277   -2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4155    1.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437   -3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0116   -2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -3.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    2.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670    0.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043   -0.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057   -0.0922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    1.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424    1.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208    0.7716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272    1.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   -2.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2217    2.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152    2.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183   -1.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -3.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -4.3641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2055   -3.5312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026    2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    3.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9950    3.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    2.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460    2.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    4.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.8645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    3.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    4.4936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    3.8712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 40  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  1  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  2  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44457803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
556

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFjB8AAAHgAQAAAADSjBngQ+wPPJkACoAzV3VACCgCAxAiAI2aE4ZJgIIOrA0ZGEIAhglgDIyAcQgMAOgAAAQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aR,9R)-N,N-diethyl-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,9R)-N,N-diethyl-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>R</I>,9<I>R</I>)-<I>N</I>,<I>N</I>-diethyl-7-propyl-6,6<I>a</I>,8,9-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_NAME>
(6aR,9R)-N,N-diethyl-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aR,9R)-N,N-diethyl-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,9R)-N,N-diethyl-7-propyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N3O/c1-4-10-25-14-16(22(26)24(5-2)6-3)11-18-17-8-7-9-19-21(17)15(13-23-19)12-20(18)25/h7-9,11,13,16,20,23H,4-6,10,12,14H2,1-3H3/t16-,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HZKYLVLOBYNKKM-OXQOHEQNSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
351.231062557

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
351.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N(CC)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N(CC)CC

> <PUBCHEM_CACTVS_TPSA>
39.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.231062557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  13  8
10  17  8
11  13  8
11  19  8
13  15  8
15  20  8
19  21  8
20  21  8
3  15  8
3  17  8
5  27  5
9  16  5

$$$$