2532198
  -OEChem-05062409582D

 50 53  0     0  0  0  0  0  0999 V2000
    8.2050   -0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050   -2.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3960    4.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -3.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    4.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050    5.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684   -3.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903   -2.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -4.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -2.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5594   -1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1116   -3.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -2.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390    1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    2.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2050    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7050    5.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403   -4.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -4.4161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -1.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967   -4.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5723   -4.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265   -3.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -1.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792   -2.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -0.0675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7284   -0.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -5.7858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.9952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -5.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -3.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.6445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    1.0399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    2.6599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    5.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2532198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgAIAAAADAzhngY2hpMMFECqA6Vz1AKSiCAtoiAa2CF+bNgMJvrEtZ+OOajkyBHI6ce8/C/OIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2,5-dimethyl-1-(phenylmethyl)-3-pyrrolyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

> <PUBCHEM_IUPAC_NAME>
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-benzyl-2,5-dimethyl-pyrrol-3-yl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O3/c1-16-12-21(17(2)26(16)13-18-6-4-3-5-7-18)22(27)14-28-20-10-8-19(9-11-20)23-25-24-15-29-23/h3-12,15H,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SYXAIJGEZLTDRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
387.15829154

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
387.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC3=CC=C(C=C3)C4=NN=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)COC3=CC=C(C=C3)C4=NN=CO4

> <PUBCHEM_CACTVS_TPSA>
70.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.15829154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  11  8
12  17  8
12  18  8
17  19  8
18  20  8
19  21  8
20  21  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8
3  28  8
3  29  8
4  7  8
4  8  8
5  28  8
5  6  8
6  29  8
7  10  8
8  11  8

$$$$