59929952
  -OEChem-05062413532D

 37 36  0     1  0  0  0  0  0999 V2000
    5.5202    0.5125    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -0.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062    1.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8870    2.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.2035    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7601   -0.3843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5691    0.2035    0.0000 C   0  5  3  0  0  0  0  0  0  0  0  0
    4.2601    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    1.4907    0.0000 C   0  5  3  0  0  0  0  0  0  0  0  0
    4.6261   -1.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -0.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    1.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.2971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.6952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735   -0.5407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    1.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -1.5743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    3.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    2.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -3.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -4.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159    3.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 36  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  2   7  -1  12  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59929952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
201

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAgAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAACAAADCzhmAYyAIMAAgCAAiBCAACCAAAgAAAIiAAIBIgLMCKAkRGEYAhmwAGZiAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethane-1,2-diol;(2S)-1-methyl-2-phenyl-pyrrolidin-3-id-3-ol;yttrium

> <PUBCHEM_IUPAC_CAS_NAME>
ethane-1,2-diol;(2S)-1-methyl-2-phenyl-3-pyrrolidin-3-idol;yttrium

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethane-1,2-diol;(2<I>S</I>)-1-methyl-2-phenylpyrrolidin-3-id-3-ol;yttrium

> <PUBCHEM_IUPAC_NAME>
ethane-1,2-diol;(2S)-1-methyl-2-phenylpyrrolidin-3-id-3-ol;yttrium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane-1,2-diol;(2S)-1-methyl-2-phenyl-pyrrolidin-3-id-3-ol;yttrium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethane-1,2-diol;(2S)-1-methyl-2-phenyl-pyrrolidin-3-id-3-ol;yttrium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14NO.C2H5O2.Y/c1-12-8-7-10(13)11(12)9-5-3-2-4-6-9;3-1-2-4;/h2-6,11,13H,7-8H2,1H3;1,3-4H,2H2;/q2*-1;/t11-;;/m0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHZZRNNAVDUXET-IDMXKUIJSA-N

> <PUBCHEM_EXACT_MASS>
326.042332

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19NO3Y-2

> <PUBCHEM_MOLECULAR_WEIGHT>
326.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC[C-](C1C2=CC=CC=C2)O.C([CH-]O)O.[Y]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC[C-]([C@@H]1C2=CC=CC=C2)O.C([CH-]O)O.[Y]

> <PUBCHEM_CACTVS_TPSA>
63.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.042332

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  12  6
1  7  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
13  16  8
14  17  8
16  18  8
17  18  8
6  10  6

$$$$