90478598
  -OEChem-04292400212D

 79 81  0     1  0  0  0  0  0999 V2000
    5.7397    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7397    2.5400    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3057   11.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0796   10.2693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    9.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   11.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    7.2242    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.8034   10.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7616    8.2450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7616    7.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5616    8.2242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6676    8.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676    6.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    8.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276    6.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8975    6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276    8.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    9.7483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2936    7.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936    8.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   10.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    5.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036    8.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954   11.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9956   11.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   11.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3096   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2117    9.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    9.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   11.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713   10.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   11.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1698   11.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9437    9.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   10.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860   12.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    8.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    7.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5681    9.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722    9.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2740    9.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2873    8.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4377    9.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7370    8.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4070   11.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999   11.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   12.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   12.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    9.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1210   12.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4819   11.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7056   12.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578   12.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6316    9.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4794    9.4539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2558   10.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452   10.7887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0060   12.7608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7397    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    2.5400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 78  1  0  0  0  0
  2 79  1  0  0  0  0
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  4 29  1  0  0  0  0
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 10 13  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 18 14  1  6  0  0  0
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 14 46  1  0  0  0  0
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 15 47  1  0  0  0  0
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 37 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90478598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAGAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACxQAAAHgAQAAAADSzBmAYyBoPABACAAiBCAACCCAAgIAAAiIAOjIgNJiKEsRuEMCpk0BGKqAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,11<I>b</I><I>S</I>)-2-[[(1<I>R</I>)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11<I>b</I>-hexahydro-1<I>H</I>-benzo[a]quinolizine;dihydrobromide

> <PUBCHEM_IUPAC_NAME>
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;dihydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H40N2O4.2BrH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H/t18-,21-,24+,25-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
YLESEPCUQJKIPQ-GXGBFOEMSA-N

> <PUBCHEM_EXACT_MASS>
642.14908

> <PUBCHEM_MOLECULAR_FORMULA>
C29H42Br2N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
642.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Br.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Br.Br

> <PUBCHEM_CACTVS_TPSA>
52.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
640.15113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  6
11  40  6
18  14  6
17  20  8
17  23  8
20  24  8
21  26  8
21  30  8
23  28  8
24  29  8
26  31  8
28  29  8
30  32  8
31  33  8
32  33  8
9  14  5

$$$$
