200628
  -OEChem-04262400242D

 47 51  0     1  0  0  0  0  0999 V2000
    2.0000    0.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    0.8480    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8602    2.3515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -3.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -0.1936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.8549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6501   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -2.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    2.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322   -3.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4039    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401   -2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6341   -3.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2555    0.2258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    1.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351    1.8486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   -0.8012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -0.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -0.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    2.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    3.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4816    3.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    2.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602    4.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    4.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    4.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    4.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    0.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444    1.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001    1.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179   -2.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -1.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -4.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1939   -3.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 45  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  1  0  0  0
  6 26  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
200628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWLAAAAwYIAAAAAAAFjB8AAAHgAQAAAADSjBngQ+wPPJkACoAzV3VACCgCAxAiAI2aE4ZJgIIOrA0ZGEIAhglgDIyAcQgMAOgAAAQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-yl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(1-pyrrolidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(6<I>a</I><I>R</I>,9<I>R</I>)-7-methyl-6,6<I>a</I>,8,9-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidin-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-pyrrolidino-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O/c1-22-12-14(20(24)23-7-2-3-8-23)9-16-15-5-4-6-17-19(15)13(11-21-17)10-18(16)22/h4-6,9,11,14,18,21H,2-3,7-8,10,12H2,1H3/t14-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SETDYMMXQQXCRP-RDTXWAMCSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
321.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N5CCCC5

> <PUBCHEM_CACTVS_TPSA>
39.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.184112366

> <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>
11  13  8
11  22  8
12  13  8
12  21  8
13  19  8
19  23  8
22  24  8
23  24  8
4  19  8
4  21  8
5  25  5
6  14  5

$$$$