390003
  -OEChem-05052412472D

 54 57  0     1  0  0  0  0  0999 V2000
    5.8562   -3.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -4.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037    2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266    4.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    0.2872    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7706   -0.1467    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6715    0.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   -1.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -2.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    1.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -2.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6649    3.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9425   -4.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131   -4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9242    1.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099   -0.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8095   -0.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915    0.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523    0.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -0.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605    1.7468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.9931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4532   -1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -1.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4085    2.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    2.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580   -1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674   -3.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072    0.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    3.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -4.1859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960   -4.7501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5602   -4.0789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -4.3833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -5.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643   -5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    1.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3089    1.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    2.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    5.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    5.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    4.5058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  4 27  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 28  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  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
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
390003

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
489

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAACxQAAAHgAAAAAADCzBmAYyBoMABACAAiBCAACCCAAgIAAAiAAOjIgNJiKEsRuEMCpkwBGKqAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,11,12-tetramethoxy-5,6,8,9,14,14a-hexahydroisoquinolino[1,2-b][3]benzazepine

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,11,12-tetramethoxy-5,6,8,9,14,14a-hexahydroisoquinolino[1,2-b][3]benzazepine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3,11,12-tetramethoxy-5,6,8,9,14,14<I>a</I>-hexahydroisoquinolino[1,2-b][3]benzazepine

> <PUBCHEM_IUPAC_NAME>
2,3,11,12-tetramethoxy-5,6,8,9,14,14a-hexahydroisoquinolino[1,2-b][3]benzazepine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,11,12-tetramethoxy-5,6,8,9,14,14a-hexahydroisoquinolino[1,2-b][3]benzazepine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,11,12-tetramethoxy-5,6,8,9,14,14a-hexahydroisoquinolino[1,2-b][3]benzazepine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27NO4/c1-24-19-10-14-5-7-23-8-6-15-11-20(25-2)22(27-4)13-17(15)18(23)9-16(14)12-21(19)26-3/h10-13,18H,5-9H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
FDWCQJQXTYABFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
369.19400834

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2CC3C4=CC(=C(C=C4CCN3CCC2=C1)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2CC3C4=CC(=C(C=C4CCN3CCC2=C1)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
40.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.19400834

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12  17  8
14  15  8
14  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  21  8
22  23  8
6  7  3
9  12  8
9  16  8

$$$$