10171
  -OEChem-04232415412D

 49 52  0     1  0  0  0  0  0999 V2000
    8.0081   -2.3697    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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 18  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  1  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10171

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
561

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAEAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFjB8AAAHgBQAAABPSjBngQywPPJkACoAyVyVACCgCAhAiQImSE4ZLgIIOrA0ZGEIAhglgDIyhcQgMAOgAAAQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,9R)-5-bromo-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>)-5-bromo-<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)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aR,9R)-5-bromanyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,9R)-5-bromo-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VKRAXSZEDRWLAG-SJKOYZFVSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
401.11027

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24BrN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
402.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C(=O)C1CN(C2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C

> <PUBCHEM_CACTVS_TPSA>
39.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.11027

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  13  8
11  18  8
12  13  8
12  19  8
13  15  8
15  20  8
19  21  8
20  21  8
4  15  8
4  18  8
6  26  5
9  17  5

$$$$