10154
  -OEChem-05042416042D

 45 48  0     1  0  0  0  0  0999 V2000
    5.5103    1.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    2.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -1.9391    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -1.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9878   -1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134   -0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1149   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4987    2.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   -2.2922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995   -2.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -2.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6006   -1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6205   -0.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4949   -2.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -3.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349   -2.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.5968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119    2.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    2.5964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    3.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    2.5820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -2.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.1234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 22  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  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>
10154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAADxQAAAHgAACAAADCzBmAYyBoMABgCAAiBCAACCCAAgIAAAiAAOjIgNJiKGsRuEcCtkwBGLuAew8P8OoAADAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>S</I>)-1,10-dimethoxy-6-methyl-5,6,6<I>a</I>,7-tetrahydro-4<I>H</I>-dibenzo[de,g]quinoline-2,9-diol

> <PUBCHEM_IUPAC_NAME>
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LZJRNLRASBVRRX-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
327.14705815

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)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>
11  15  8
13  14  8
13  19  8
14  20  8
15  18  8
16  18  8
19  22  8
20  21  8
21  22  8
6  25  6
7  11  8
7  9  8
9  16  8

$$$$