72301
  -OEChem-05132419152D

 51 54  0     1  0  0  0  0  0999 V2000
    2.8963    3.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -3.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -4.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    4.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.3137    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7841   -0.1863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6501    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    4.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6521   -4.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -4.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5263    4.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -0.6056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -0.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    1.8963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -3.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    4.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    4.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    4.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -4.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592   -4.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2720   -4.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -4.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -5.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -5.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    4.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    5.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142    5.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  6  0  0  0
  7 13  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgAAAAAADCzBmAYyBoMABACAAiBCAACCCAAgIAAIiAAOjIgNJiKEsRuEMCpmwBGKqAew0PMOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

> <PUBCHEM_IUPAC_CAS_NAME>
(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
(13<I>a</I><I>S</I>)-2,3,9,10-tetramethoxy-6,8,13,13<I>a</I>-tetrahydro-5<I>H</I>-isoquinolino[2,1-b]isoquinoline

> <PUBCHEM_IUPAC_NAME>
(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(13aS)-2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5H-isoquinolin[2,1-b]isoquinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AEQDJSLRWYMAQI-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
355.17835828

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)OC

> <PUBCHEM_CACTVS_TPSA>
40.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.17835828

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  17  8
13  14  8
13  18  8
14  16  8
15  19  8
16  21  8
17  20  8
18  22  8
19  20  8
21  22  8
6  27  6
9  12  8
9  15  8

$$$$