10219
  -OEChem-04282423212D

 75 79  0     1  0  0  0  0  0999 V2000
   10.7664    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5403    1.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698    0.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    2.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0223   -2.0038    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    1.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2223   -0.9830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2223   -2.0246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0223   -1.0038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1283   -0.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1283   -2.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883   -2.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883   -0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620    0.5203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7543   -2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543   -1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -3.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8722    0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    2.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6643   -0.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4563    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7703    1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6724    0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018    0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305    2.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4044    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8467    3.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2259   -0.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847   -1.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288   -0.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    0.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347    0.0099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -3.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329   -3.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -0.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -1.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898   -2.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2868   -2.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -1.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -2.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984    0.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664   -2.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3649   -1.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    0.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420   -3.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -4.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9820   -3.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3318    0.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677    1.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4606    2.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1976   -0.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    3.0716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379    3.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -0.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    3.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9426    2.0330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1663    2.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3185    3.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0923    0.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9401    0.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7165    1.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3058    1.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4607    1.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6942    0.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    3.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    4.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268    3.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 32  1  0  0  0  0
  2 27  1  0  0  0  0
  2 33  1  0  0  0  0
  3 30  1  0  0  0  0
  3 34  1  0  0  0  0
  4 31  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  1  0  0  0
  7 36  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  6  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  6  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 16 12  1  6  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 17  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 20  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 28  2  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 26  1  0  0  0  0
 21 56  1  0  0  0  0
 22 25  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 27  1  0  0  0  0
 23 59  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 28 62  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  2  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACxQAAAHgAQAAAADSzBmAYyBoPABACAAiBCAACCCAAgIAAAiIAOjIgNJiKEsRuEMCpk0BGKqAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <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

> <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

> <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

> <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

> <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

> <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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H40N2O4/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/t18-,21-,24+,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AUVVAXYIELKVAI-CKBKHPSWSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
480.29880776

> <PUBCHEM_MOLECULAR_FORMULA>
C29H40N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
480.6

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

> <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

> <PUBCHEM_CACTVS_TPSA>
52.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.29880776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  12  6
15  18  8
15  21  8
18  23  8
19  24  8
19  28  8
21  26  8
23  27  8
24  29  8
26  27  8
28  30  8
29  31  8
30  31  8
7  12  5
8  14  6
9  38  6

$$$$
