267400
  -OEChem-04232403502D

 45 48  0     1  0  0  0  0  0999 V2000
    5.5103    1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    2.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -2.2112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7142    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134   -0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9878   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1403    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637   -2.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -2.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -2.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6205   -0.8615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452   -0.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1177   -2.8311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895   -2.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006   -1.6326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    1.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.8688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    2.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    2.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -2.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4523    2.3226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6760    3.1704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    3.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  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 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  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>
267400

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAADxQAAAHgAQCAAADCzBmAYyBoLABgCAAiBCAACCCAAgIAAAiIAOjIgNJiKGsRuEcCtk0BGLuAew8P8OoAADAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,10-trimethoxy-5,6,6<I>a</I>,7-tetrahydro-4<I>H</I>-dibenzo[de,g]quinolin-9-ol

> <PUBCHEM_IUPAC_NAME>
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO4/c1-22-15-9-12-11(7-14(15)21)6-13-17-10(4-5-20-13)8-16(23-2)19(24-3)18(12)17/h7-9,13,20-21H,4-6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GVVXPMORGFYVOO-UHFFFAOYSA-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(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C3C(CC4=CC(=C(C=C42)OC)O)NCCC3=C1)OC

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.14705815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  15  8
12  14  8
12  18  8
14  19  8
15  17  8
16  17  8
18  21  8
19  20  8
20  21  8
6  8  3
7  10  8
7  9  8
9  16  8

$$$$
