16002734
  -OEChem-05142420262D

 53 56  0     0  0  0  0  0  0999 V2000
    2.0000   -2.6012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    4.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    3.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    2.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    4.6012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    4.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    2.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0303    3.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3860    3.4814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.7911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -4.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3769    5.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    2.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880    4.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947    2.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1142    3.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9771    4.6277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111    4.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
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  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
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  5 13  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
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 11 36  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
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 19 22  1  0  0  0  0
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 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 27  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 29  2  0  0  0  0
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 28 29  1  0  0  0  0
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 30 52  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
16002734

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
553

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAEAAAADAzBmw4z1ocYFACpAidydgCCiAkhIqApiCE+bJiMbrLEuZuUMChkxxPI6Ae30AIOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(2-fluorophenyl)-1-piperazinyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2-fluorophenyl)piperazino]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23FN4O3/c1-29-17-8-6-16(7-9-17)22-24-20(30-25-22)10-11-21(28)27-14-12-26(13-15-27)19-5-3-2-4-18(19)23/h2-9H,10-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZICSONYJRWNSDY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
410.17541877

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23FN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)N3CCN(CC3)C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)N3CCN(CC3)C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
71.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.17541877

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  17  8
14  18  8
17  19  8
18  20  8
19  22  8
20  22  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  21  8
3  8  8
7  21  8
7  23  8
8  23  8

$$$$