2215
  -OEChem-05072422012D

 37 40  0     1  0  0  0  0  0999 V2000
    4.3198    1.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925   -1.2831    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343   -0.7862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6580   -0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6836    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851   -2.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    2.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339   -1.4062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -1.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -1.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597   -1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708   -0.7046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    0.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9154    0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651   -2.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -2.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051   -2.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    2.0702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    2.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    2.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -1.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 36  1  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2215

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAADxQAAAHgAACAAADCzBmAQyBoMAAgCAAiBCAACCAAAgIAAIiAAOjIgJJiKCkROEcAlkwBGJmAeQ0PMOoAADAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-5,6,6<I>a</I>,7-tetrahydro-4<I>H</I>-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_NAME>
6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VMWNQDUVQKEIOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
267.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
267.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC2=C3C1CC4=C(C3=CC=C2)C(=C(C=C4)O)O

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
267.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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
11  12  8
11  16  8
12  17  8
14  18  8
15  18  8
16  20  8
17  19  8
19  20  8
4  6  3
5  10  8
5  7  8
7  14  8

$$$$