44715304
  -OEChem-05062415202D

 51 54  0     1  0  0  0  0  0999 V2000
    4.6681    2.1062    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6561   -2.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    0.5647    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6520    1.0647    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8760    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.1132    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7860   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6681   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    2.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760   -0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2159   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0490   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1290   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    0.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    1.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    0.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    0.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    1.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    2.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    3.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    3.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    3.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    2.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8436    2.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    2.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    3.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9421   -2.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427   -0.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724   -3.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -2.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -2.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676   -2.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8338   -2.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -0.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4312   -0.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3931   -0.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354   -2.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3173   -1.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44715304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFjx8AAAHAAQAAAADyjBHgQywPPJkACgAyRiRACCgCAhAiAImSA4ZJgIIOLAkZGEIAhgkADIyAcQgMAPgAAAQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(1,1-dimethylallyl)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6<I>a</I>,8,9,10,10<I>a</I>-hexahydro-4<I>H</I>-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_NAME>
7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(1,1-dimethylallyl)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28N2/c1-6-21(3,4)20-16-11-18-15(10-13(2)12-23(18)5)14-8-7-9-17(22-20)19(14)16/h6-9,13,15,18,22H,1,10-12H2,2-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
GXEMWNLJOIOIIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
308.225248902

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28N2

> <PUBCHEM_MOLECULAR_WEIGHT>
308.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(CC3=C(NC4=CC=CC2=C34)C(C)(C)C=C)N(C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2C(CC3=C(NC4=CC=CC2=C34)C(C)(C)C=C)N(C1)C

> <PUBCHEM_CACTVS_TPSA>
19

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.225248902

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  11  8
10  12  8
11  13  8
13  18  8
17  19  8
18  19  8
2  12  8
2  13  8
3  5  3
4  6  3
7  14  3
8  11  8
8  17  8

$$$$