6993060
  -OEChem-09202102392D

 36 39  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
    4.6520    1.0647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7860    0.5647    0.0000 C   0  0  1  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
    3.7860   -0.4353    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
    2.8760    1.0716    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
    2.8680    2.1132    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
    6.1360   -1.2136    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
    5.5398    2.5962    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
    2.0000    2.6098    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
    5.3914    1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    0.1341    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
    2.3427    0.7554    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
    6.7538   -1.1619    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
    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
    3.7724   -3.1245    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
    2.3298   -2.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  6  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6993060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
375

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFjB8AAAHAAQAAAADSjBHgQ+wPPJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAQAASAACQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aS,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
(6aS,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>S</I>,10<I>a</I><I>R</I>)-7,9-dimethyl-6,6<I>a</I>,8,10<I>a</I>-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_NAME>
(6aS,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aS,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aS,10aR)-7,9-dimethyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/t13-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XJOOMMHNYOJWCZ-HIFRSBDPSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
238.146998583

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2

> <PUBCHEM_MOLECULAR_WEIGHT>
238.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@H]2[C@H](CC3=CNC4=CC=CC2=C34)N(C1)C

> <PUBCHEM_CACTVS_TPSA>
19

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.146998583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  16  8
14  18  8
16  18  8
2  12  8
2  13  8
3  19  6
4  20  6
6  14  8
6  8  8
7  13  8
7  8  8
8  12  8

$$$$
