54650815
  -OEChem-04262401242D

 52 55  0     1  0  0  0  0  0999 V2000
    4.8271    2.7071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    2.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    2.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.7071    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.5342    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1200    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1200    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -2.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290    5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -4.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    0.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    1.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    1.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    1.6106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    1.2120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    3.5994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    4.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -0.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -0.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -2.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -2.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    3.0871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    5.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951    6.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    5.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -3.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -5.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -5.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -6.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 40  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  7 31  1  0  0  0  0
  8 10  1  1  0  0  0
  8 32  1  0  0  0  0
  9 13  1  1  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
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 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
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 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 30  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54650815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
705

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAABYAAAAAAAwYMAAAAAAAAABUAAAHgQASAAADSjl2AawAIIAAgKQBiBCAHBCAAAgAAAIiAAIAIgKsCKAkRGEYAAkgACYiA+wwOAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S)-4-(hydroxymethyl)-1-(phenylmethyl)sulfonyl-3-(4-phenylphenyl)-2-azetidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S)-1-benzylsulfonyl-4-(hydroxymethyl)-3-(4-phenylphenyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S)-4-(hydroxymethyl)-1-(phenylmethyl)sulfonyl-3-(4-phenylphenyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S)-1-benzylsulfonyl-4-methylol-3-(4-phenylphenyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O3S/c25-15-22-24(21-13-11-20(12-14-21)19-9-5-2-6-10-19)23(16-27)26(22)30(28,29)17-18-7-3-1-4-8-18/h1-14,22-24,27H,16-17H2/t22-,23+,24+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GNDJBAQTUOLIEA-RBZQAINGSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
418.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CS(=O)(=O)N2C(C(C2C#N)C3=CC=C(C=C3)C4=CC=CC=C4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CS(=O)(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C4=CC=CC=C4)CO

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
11  14  8
11  15  8
14  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  19  8
20  23  8
21  24  8
22  26  8
22  27  8
23  25  8
24  25  8
26  28  8
27  29  8
28  30  8
29  30  8
7  11  5
8  10  5
9  13  5

$$$$