69782406
  -OEChem-05052417262D

 52 56  0     1  0  0  0  0  0999 V2000
    2.8680    2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3820    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    3.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -3.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -4.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    2.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969    1.5693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640    4.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    1.9216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858    2.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774    4.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791    4.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922    3.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.1305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7074   -2.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415   -3.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203   -3.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777   -4.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  1  0  0  0
  6  8  1  0  0  0  0
  6 30  1  1  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69782406

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACx9AAAHgAAAAAADSzBngYyxvIIFACgAyRiRACCiCAhIiAImCA27JgNJuLEsZuEMCpkwBHK6AeQ0PMOoAABAAASQABAAAIAACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,10bS)-8,9-dimethoxy-6-(2-quinolyl)-1,2,3,4,4a,10b-hexahydrophenanthridine

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,10bS)-8,9-dimethoxy-6-(2-quinolinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,10<I>b</I><I>S</I>)-8,9-dimethoxy-6-quinolin-2-yl-1,2,3,4,4<I>a</I>,10<I>b</I>-hexahydrophenanthridine

> <PUBCHEM_IUPAC_NAME>
(4aS,10bS)-8,9-dimethoxy-6-quinolin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,10bS)-8,9-dimethoxy-6-quinolin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,10bS)-8,9-dimethoxy-6-(2-quinolyl)-1,2,3,4,4a,10b-hexahydrophenanthridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N2O2/c1-27-22-13-17-16-8-4-6-10-20(16)26-24(18(17)14-23(22)28-2)21-12-11-15-7-3-5-9-19(15)25-21/h3,5,7,9,11-14,16,20H,4,6,8,10H2,1-2H3/t16-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DLUQYDUWZVLJDK-JXFKEZNVSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
372.183778013

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C3CCCCC3N=C2C4=NC5=CC=CC=C5C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)[C@@H]3CCCC[C@@H]3N=C2C4=NC5=CC=CC=C5C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
43.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.183778013

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  12  8
11  14  8
12  15  8
14  16  8
15  18  8
16  18  8
17  19  8
19  21  8
20  22  8
20  25  8
21  22  8
22  26  8
25  27  8
26  28  8
27  28  8
4  17  8
4  20  8
5  29  5
6  30  5

$$$$