5486612
  -OEChem-05122402012D

 42 46  0     1  0  0  0  0  0999 V2000
    2.0000   -2.9021    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -1.4511    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -1.4511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3370   -0.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.4511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -0.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -2.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.3266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -0.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476   -0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -0.0943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -2.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957   -1.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    1.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.9021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  1  0  0  0
  7 11  1  0  0  0  0
  7 24  1  6  0  0  0
  8 14  1  0  0  0  0
  8 25  1  1  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5486612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAWAEjBAAAAHgIAAAAADz/hmEYyBoMABACAAiBCAAACCAAgIAAIiAAOi4gNJiKFsRuGOCKkwBGKqAew8P8PoAABAAAYQADQAAaAADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aR,7R,7aR,12bS)-7-chloro-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aR,7R,7aR,12bS)-7-chloro-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>R</I>,7<I>R</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-7-chloro-9-methoxy-3-methyl-2,4,4<I>a</I>,7,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinoline

> <PUBCHEM_IUPAC_NAME>
(4R,4aR,7R,7aR,12bS)-7-chloro-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aR,7R,7aR,12bS)-7-chloranyl-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aR,7R,7aR,12bS)-7-chloro-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20ClNO2/c1-20-8-7-18-11-4-5-12(19)17(18)22-16-14(21-2)6-3-10(15(16)18)9-13(11)20/h3-6,11-13,17H,7-9H2,1-2H3/t11-,12+,13+,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CVLHOXTTXWEUCL-KEMUOJQUSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
317.1182566

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
317.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@@H](C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
21.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.1182566

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
14  1  5
10  13  8
10  16  8
13  19  8
16  20  8
19  21  8
20  21  8
5  9  5
6  23  5
7  24  6
8  25  5

$$$$