156376
  -OEChem-04242405542D

 40 43  0     1  0  0  0  0  0999 V2000
    8.6400   -3.0363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    1.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7925   -0.5299    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343   -0.0330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6580   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6836    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523    2.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    3.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6474   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337   -0.8830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -1.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668   -1.0079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8597   -0.6320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2708    0.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    0.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9154    1.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5687   -2.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    2.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    2.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    3.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2572   -2.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638   -1.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   -0.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.8178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 18  1  0  0  0  0
  2 39  1  0  0  0  0
  3 21  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  1  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
156376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
407

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAADxQAAAHgIACAAADC/BmEQwBoMAAgCAAiBCAACCAAAgIAAIiAAOjIgJJiKCkRPEcAlkwBGJmAeQ0PMOoAADAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aR)-6-(2-chloroethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR)-6-(2-chloroethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>R</I>)-6-(2-chloroethyl)-5,6,6<I>a</I>,7-tetrahydro-4<I>H</I>-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_NAME>
(6aR)-6-(2-chloroethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aR)-6-(2-chloroethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR)-6-(2-chloroethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClNO2/c19-7-9-20-8-6-11-2-1-3-13-16(11)14(20)10-12-4-5-15(21)18(22)17(12)13/h1-5,14,21-22H,6-10H2/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RMKWDBUEXHJPRZ-CQSZACIVSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
315.1026065

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
315.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O)CCCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN([C@@H]2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O)CCCl

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
315.1026065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
12  13  8
12  17  8
13  18  8
15  19  8
16  19  8
17  22  8
18  21  8
21  22  8
5  23  5
6  11  8
6  9  8
9  15  8

$$$$