5745724
  -OEChem-04252400422D

 39 43  0     1  0  0  0  0  0999 V2000
    2.0000   -2.7122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -1.2611    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.6897   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5133   -1.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3370   -0.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -1.2611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2392   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5918   -0.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5133   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -1.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284   -1.5840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.4975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    0.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.1787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    0.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    0.7481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840    0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989    0.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -2.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897   -3.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -2.4155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0503    1.9022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    2.6877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  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 39  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 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 23  1  6  0  0  0
  8 14  1  0  0  0  0
  8 24  1  1  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  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 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5745724

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAASAAAAA8YIEAAAAWAEjBAAAAHgIACAAADz/hmEYyBoMABgCAAiBCAAACCAAgIAAIiAAOi4gNJiKHsRuGeCOkwBGLuAew8PcPoAABAAAYQADQAAaAADSAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>,4<I>a</I><I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-7-chloro-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]isoquinolin-9-ol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18ClNO2/c1-19-7-6-17-10-3-4-11(18)16(17)21-15-13(20)5-2-9(14(15)17)8-12(10)19/h2-5,10-12,16,20H,6-8H2,1H3/t10-,11-,12+,16-,17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
URUOTSLJEBANHA-ZFDIKFDDSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
303.1026065

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
303.8

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

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

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.1026065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  6
10  13  8
10  16  8
13  19  8
16  20  8
19  21  8
20  21  8
5  9  5
6  22  5
7  23  6
8  24  5

$$$$