54650988
  -OEChem-05112418442D

 50 53  0     1  0  0  0  0  0999 V2000
    4.8271    2.4765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    2.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    2.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    1.4765    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.5342    0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1200    0.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342    0.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8271   -0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6361   -4.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    3.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    3.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -5.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271   -5.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181   -4.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    4.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    4.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    5.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999   -0.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    1.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    1.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -1.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -1.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -2.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -2.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2025   -4.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461   -3.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    3.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    3.6665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623   -6.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336   -5.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -5.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919   -6.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -4.3339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    5.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    5.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    6.0965    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 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 38  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  1  0  0  0
  7 29  1  0  0  0  0
  8 11  1  1  0  0  0
  8 30  1  0  0  0  0
  9 12  1  6  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 22 27  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54650988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAABYAQAAAAAwYAAAAAAAAAABQAAAHgQASAAADSjh2AYwAYIAAgKQBiBCAHBCABAgAAAIiBgIAIgKsCKAkRGEYAAkgACYiA+wwOAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S)-1-(benzenesulfonyl)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>)-1-(benzenesulfonyl)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S)-1-(benzenesulfonyl)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)-1-(phenylsulfonyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S)-1-besyl-3-[4-(cyclopenten-1-yl)phenyl]-4-methylol-azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O3S/c23-14-20-22(18-12-10-17(11-13-18)16-6-4-5-7-16)21(15-25)24(20)28(26,27)19-8-2-1-3-9-19/h1-3,6,8-13,20-22,25H,4-5,7,15H2/t20-,21-,22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CDRIBYHMJPWMGG-YPAWHYETSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
394.13511374

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC=C(C1)C2=CC=C(C=C2)C3C(N(C3C#N)S(=O)(=O)C4=CC=CC=C4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.13511374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  13  8
10  14  8
13  17  8
14  18  8
15  21  8
15  22  8
16  17  8
16  18  8
21  26  8
22  27  8
26  28  8
27  28  8
7  10  5
8  11  5
9  12  6

$$$$