57396944
  -OEChem-05112418142D

 44 47  0     1  0  0  0  0  0999 V2000
    4.1191   -0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362   -0.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -2.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016    1.5591    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7271    0.9043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9482    0.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683    1.8702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4554    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3948   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9951   -0.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7206   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    3.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    2.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483    2.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -0.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -0.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    0.8301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406    0.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259    1.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -2.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842   -1.5895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -1.6667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -2.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    2.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989    2.8357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.9654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -0.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285   -0.1589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   -1.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426   -2.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -2.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 44  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  1  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  6  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 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57396944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAWAAABAAAAHgAACAAADizhmAYyDoMABgCAAiBCAAACAAAgIAAIiAAOCIgbJiKCkRKncAAkwBGemAew4PwPgAABAAAAAAAAAAKAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(1'S,5'R)-2'-methylspiro[1,3-dioxolane-2,4'-2-azabicyclo[3.3.1]nonane]-5'-yl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(1'S,5'R)-2'-methyl-5'-spiro[1,3-dioxolane-2,4'-2-azabicyclo[3.3.1]nonane]yl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(1&apos;<I>S</I>,5&apos;<I>R</I>)-2&apos;-methylspiro[1,3-dioxolane-2,4&apos;-2-azabicyclo[3.3.1]nonane]-5&apos;-yl]phenol

> <PUBCHEM_IUPAC_NAME>
3-[(1'S,5'R)-2'-methylspiro[1,3-dioxolane-2,4'-2-azabicyclo[3.3.1]nonane]-5'-yl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(1'S,5'R)-2'-methylspiro[1,3-dioxolane-2,4'-2-azabicyclo[3.3.1]nonane]-5'-yl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(1'S,5'R)-2'-methylspiro[1,3-dioxolane-2,4'-2-azabicyclo[3.3.1]nonane]-5'-yl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23NO3/c1-18-12-17(20-8-9-21-17)16(7-3-5-14(18)11-16)13-4-2-6-15(19)10-13/h2,4,6,10,14,19H,3,5,7-9,11-12H2,1H3/t14-,16+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ATWLMIAHRVJNFI-GOEBONIOSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
289.16779360

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
289.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC2(C3(CCCC1C3)C4=CC(=CC=C4)O)OCCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC2([C@@]3(CCC[C@H]1C3)C4=CC(=CC=C4)O)OCCO2

> <PUBCHEM_CACTVS_TPSA>
41.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.16779360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
13  17  8
13  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  13  5
8  24  6

$$$$