6917970
  -OEChem-04262423162D

 45 48  0     1  0  0  0  0  0999 V2000
    2.8963    3.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -4.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -3.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    4.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.4094    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7841   -0.0906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6501    0.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -2.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    4.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -4.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -0.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    0.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    0.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -0.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    1.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    1.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.3325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -3.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477   -3.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    4.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046    4.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    5.0607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    4.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -4.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374   -5.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -5.3264    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 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  1  0  0  0  0
  4 39  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 25  1  6  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  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 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  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 34  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 37  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
M  END
> <PUBCHEM_COMPOUND_CID>
6917970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgAACAAADCzBmAYyBoMABgCAAiBCAACCCAAgIAAIiAAOjIgNJiKGsRuEcCtmwBGLuAew0PMOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JKPISQIIWUONPB-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
327.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
62.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  25  6
9  12  8
9  15  8

$$$$