173878
  -OEChem-05122421542D

 57 60  0     1  0  0  0  0  0999 V2000
    3.7319    0.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    2.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842    2.1062    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.3722   -2.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021    0.5647    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3682    1.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5921    1.0716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5841    2.1132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2342    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5021   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8521   -1.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    2.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2560    2.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8486   -1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321   -2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7652   -0.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451   -1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4156   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676    0.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    1.3764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    2.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8448    0.4571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    1.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    3.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0889    3.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    3.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780    2.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    2.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597    2.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964    2.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522    3.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0588   -0.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582   -2.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886   -3.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -2.1784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9838   -2.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5499   -2.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830   -0.0819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7134    0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1473   -0.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092   -0.4858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    1.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    0.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1515   -2.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0335   -1.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 25  1  0  0  0  0
  2 25  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  1  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  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 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
173878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
603

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFjx8AAAHgAQAAAADzzhngYyyPPJlACoAyTyTACCgCAhAiAImSA4ZJgIIOLAkZGGIAhm0AHIyAeQ0PMPgAAAQAASAACQAASAACQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(6aR,9S,10S)-7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(6<I>a</I><I>R</I>,9<I>S</I>,10<I>S</I>)-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]quinolin-10-yl] acetate

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(6aR,9S,10S)-5-(1,1-dimethylallyl)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/t13-,18+,20?,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OSICWVVWEXKSBD-HXLPLIFYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
366.230728204

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C2CC3=C(NC4=CC=CC(=C34)C2C1OC(=O)C)C(C)(C)C=C)C

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

> <PUBCHEM_CACTVS_TPSA>
45.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.230728204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7  1  5
10  13  8
10  19  8
12  13  8
12  14  8
13  15  8
15  20  8
19  21  8
20  21  8
4  14  8
4  15  8
5  10  3
6  29  5
8  16  5

$$$$