128412
  -OEChem-09272320492D

 41 43  0     1  0  0  0  0  0999 V2000
    7.9575    0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    2.5503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.7412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1974    0.2024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0064    0.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4374    0.4812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6974    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1096    2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874    1.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -0.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4448    1.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    2.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    3.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    2.1858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398   -0.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -2.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -2.6076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -3.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    2.9034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 30  1  0  0  0  0
  8  2  1  6  0  0  0
  2 33  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128412

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAACAAADTzhmAYyAIMAAgCIAiFSEAICAAAgAAAIiAFICIgKNjKAkRGEcAAmxgGYmAfc3PLOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5S)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenyl-pyrrolidin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5S)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenyl-2-pyrrolidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>S</I>,5<I>S</I>)-3-hydroxy-5-[(<I>R</I>)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

> <PUBCHEM_IUPAC_NAME>
(3R,4S,5S)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5S)-1-methyl-3-oxidanyl-5-[(R)-oxidanyl(phenyl)methyl]-4-phenyl-pyrrolidin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5S)-3-hydroxy-5-[(R)-hydroxy(phenyl)methyl]-1-methyl-4-phenyl-2-pyrrolidone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19NO3/c1-19-15(16(20)13-10-6-3-7-11-13)14(17(21)18(19)22)12-8-4-2-5-9-12/h2-11,14-17,20-21H,1H3/t14-,15-,16+,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WGYGSZOQGYRGIP-MWDXBVQZSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
297.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
297.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(C(C(C1=O)O)C2=CC=CC=C2)C(C3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1[C@@H]([C@@H]([C@H](C1=O)O)C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
60.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  6
10  13  8
10  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  20  8
16  21  8
17  19  8
18  19  8
8  2  6
20  22  8
21  22  8
5  23  6
6  10  5

$$$$