5761
 OpenBabel05082101102D

 49 52  0  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  0  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
    3.7436    0.8736    0.0000 C   0  0  1  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
    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
    5.5277   -2.1748    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
    5.5437   -3.2164    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
    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
    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
    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
    3.7424    1.4936    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
    3.2183   -0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192    0.8161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560    1.6604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.8971    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
    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
    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  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  1  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  6  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5761

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
527

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFjB8AAAHgAQAAAADSjBngQ+wPPJkACoAzV3VACCgCAxAiAI2aE4ZJgIIOrA0ZGEIAhglgDIyAcQgMAOgAAAQAASAAAQAASAACQAAAAAAAAAAA==

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
VAYOSLLFUXYJDT-RDTXWAMCSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
323.199762

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O

>  <PUBCHEM_MOLECULAR_WEIGHT>
323.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C

>  <PUBCHEM_CACTVS_TPSA>
39.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.199762

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <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  12  8
10  17  8
11  12  8
11  18  8
12  14  8
14  19  8
18  20  8
19  20  8
3  14  8
3  17  8
5  25  5
8  16  5

$$$$
