441074
  -OEChem-08010816332D

 48 51  0     1  0  0  0  0  0999 V2000
    8.9536    0.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6177    1.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5299   -1.2092    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.0875    3.5065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639   -1.7092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2215    0.0065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2556    0.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4227   -3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888   -3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875    0.5065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8660   -1.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536    2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2215    2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536    3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475    1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2215    3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8475    3.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    1.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7536    3.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4856    1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -2.1342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8245   -0.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4219    0.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    0.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -1.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -3.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090   -4.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    0.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -0.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5750   -3.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8507   -2.7791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    0.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9536   -0.6135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846    1.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403    0.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846    3.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8403    4.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2893    3.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7935    1.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0237    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1777    2.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  1 38  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  1  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  1  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
441074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACx8AAAHgAACAAADTzhngY+xvMIFgCgAzRnRACCiCAxIiAI2CA+bJgONuLEsZuEcChkwBHY+Aew4PwOgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinyl-2-quinuclidinyl]methanol

> <PUBCHEM_IUPAC_NAME>
(S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(S)-[(4S,5R,7R)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol

> <PUBCHEM_NIST_INCHI>
InChI=1/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1

> <PUBCHEM_CACTVS_XLOGP>
2.6

> <PUBCHEM_EXACT_MASS>
324.183778

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
324.41676

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.183778

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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_SUBSTANCE_ID>
26683925

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIAID

> <PUBCHEM_EXT_DATASOURCE_REGID>
012009

> <PUBCHEM_SUBSTANCE_COMMENT>
NIAID - Anti-HIV/OI Chemical Compound Database
ALKALOIDS
NATURAL PRODUCTS, PLANT
QUINOLINES
ANTIMALARIALS
QUINUCLIDINES

> <PUBCHEM_SUBSTANCE_SYNONYM>
(3'.alpha., 9S)-6'-Methoxycinchonan-9-ol
50-54-4 (2:1 SULFATE SALT)
56-54-2 (FREE BASE)
6151-39-9 (SULFATE, TETRAHYDRATE)
6151-40-2 (HCL, MONOHYDRATE)
6591-63-5 (2:1 SULFATE SALT, DIHYDRATE)
AIDS-012009
AIDS012009
Auriquin
Chinidine
Cin-quin
Coccinine
Conchinine
NSC10004
Quinicardine
Quinidex
Quinidine
Quiniduran

> <PUBCHEM_XREF_EXT_ID>
012009
AIDS012009

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chemdb.niaid.nih.gov/struct_search/an/an_search.htm

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chemdb.niaid.nih.gov/struct_search/all/url_search.asp?aids_no=012009

> <PUBCHEM_CID_ASSOCIATIONS>
441074  1

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
14  16  8
14  17  8
16  18  8
16  19  8
17  20  8
18  21  8
19  22  8
21  23  8
22  23  8
4  18  8
4  20  8
5  25  5
6  26  5
8  13  5

$$$$