60189630
  -OEChem-05122417272D

 58 61  0     1  0  0  0  0  0999 V2000
    2.6200    3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    6.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    5.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -5.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    3.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    2.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1200    3.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342    3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8271    4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    3.0000    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
    4.8271    1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5592    6.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252    5.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.2071    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   -1.7071    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
    4.8271   -3.7071    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   -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
    5.6931   -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
    3.0951   -6.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    2.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    2.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    2.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    5.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    6.7897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826    6.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606    4.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    4.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    1.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    1.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    7.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606    7.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372    4.6245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358    5.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -0.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -0.5171    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   -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
    4.8271   -6.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -6.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -7.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151   -6.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 49  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 16  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  1  0  0  0
  7 33  1  0  0  0  0
  8 11  1  1  0  0  0
  8 34  1  0  0  0  0
  9 16  1  1  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 20  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  2  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABYAAAAAAA0YIAAAAAAAAABQAAAHgAACAAADSzhmAYyBoMABgDYFiFSEAgCCAAgIAAIiAEOCIgOtjKEsRuGcCAkxhGYqA+ywPAOwAABAAAAAACAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(tetrahydropyran-4-carbonyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-[4-oxanyl(oxo)methyl]-2-azetidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>,4<I>S</I>)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(oxane-4-carbonyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(oxane-4-carbonyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-1-(oxan-4-ylcarbonyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S)-3-[4-[2-(3-methoxyphenyl)ethynyl]phenyl]-4-methylol-1-(tetrahydropyran-4-carbonyl)azetidine-2-carbonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N2O4/c1-31-22-4-2-3-19(15-22)6-5-18-7-9-20(10-8-18)25-23(16-27)28(24(25)17-29)26(30)21-11-13-32-14-12-21/h2-4,7-10,15,21,23-25,29H,11-14,17H2,1H3/t23-,24+,25+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHHLUGKXBTWJOO-ISJGIBHGSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
430.18925731

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
430.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)C3C(N(C3C#N)C(=O)C4CCOCC4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C#CC2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CCOCC4)CO

> <PUBCHEM_CACTVS_TPSA>
82.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.18925731

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  17  8
13  18  8
17  21  8
18  22  8
21  23  8
22  23  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  13  5
8  11  5
9  16  5

$$$$