60188049
  -OEChem-05132400352D

 57 60  0     1  0  0  0  0  0999 V2000
    3.9611    4.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951   -4.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    3.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    2.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    2.6488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8271    1.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5342    2.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6931    4.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    4.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067    4.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    6.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5342    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -3.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -4.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -4.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -5.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931   -5.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -6.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -4.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827    3.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.7044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    3.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    4.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    3.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    4.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7328    6.4670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    5.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    2.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    2.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907    4.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7774    5.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    6.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    6.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    0.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301    0.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -0.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -4.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242   -5.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -5.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271   -6.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -4.0214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -4.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -5.0953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 48  1  0  0  0  0
  3 26  1  0  0  0  0
  3 31  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  1  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  6  0  0  0
  7 33  1  0  0  0  0
  8 17  1  1  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60188049

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAABYAYAAAAAwYAAAAAAAAAABQAAAHgAACAAADSzhmAYyBoMABgDYFiFSEAgCCAAgIAAIiAEOCIgOtjKEsRuEcCAkxhGYqA+4yOAOwAAAAAAIAACAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N2O3/c1-31-24-9-5-4-6-19(24)13-10-18-11-14-20(15-12-18)25-22(16-27)28(23(25)17-29)26(30)21-7-2-3-8-21/h4-6,9,11-12,14-15,21-23,25,29H,2-3,7-8,17H2,1H3/t22-,23+,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CDKXIIKMUZVLEP-ARNLJNQMSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
414.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C#CC2=CC=C(C=C2)C3C(N(C3C#N)C(=O)C4CCCC4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)C(=O)C4CCCC4)CO

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  18  8
14  19  8
18  20  8
19  21  8
20  22  8
21  22  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
6  13  5
7  14  6
8  17  5

$$$$