54651080
  -OEChem-04172421012D

 53 56  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
    6.5592    5.7071    0.0000 F   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  2  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
    4.8271   -0.7071    0.0000 C   0  0  0  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
    6.5342    1.0000    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
    5.6931   -1.2071    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
    4.8271   -2.7071    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
    5.6931   -2.2071    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
    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
    3.9611   -4.2071    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
    5.6931   -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
    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
    3.4242   -0.8971    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
    2.0000    0.1340    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
    6.2301   -2.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -3.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -4.3148    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
    3.3505   -5.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -5.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -6.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2256   -6.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -5.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037   -5.0994    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    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  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 38  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  8 31  1  0  0  0  0
  9 12  1  1  0  0  0
  9 32  1  0  0  0  0
 10 13  1  1  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
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 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 28  2  0  0  0  0
 21 43  1  0  0  0  0
 22 29  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  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 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54651080

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
791

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAAAAAAAAAAAAAAABYAAAAAAAwYIAAAAAAAAABQAAAHwQASAAADSjh2A4wAYIAAgKQBiBCAHBCABAgAAAIiBgIAIgKsCKAkRGEYAAkgACYiA+wwOAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-2-azetidinecarbonitrile

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23FN2O3S/c24-19-7-4-8-20(13-19)30(28,29)26-21(14-25)23(22(26)15-27)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h4-5,7-13,21-23,27H,1-3,6,15H2/t21-,22+,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SMZVUUXEEBSELG-ZRBLBEILSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
426.14134194

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23FN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(=CC1)C2=CC=C(C=C2)C3C(N(C3C#N)S(=O)(=O)C4=CC=CC(=C4)F)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC(=C4)F)CO

> <PUBCHEM_CACTVS_TPSA>
89.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.14134194

> <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>
10  13  5
11  14  8
11  15  8
14  18  8
15  19  8
16  21  8
16  22  8
17  18  8
17  19  8
21  28  8
22  29  8
28  30  8
29  30  8
8  11  6
9  12  5

$$$$