53377422
  -OEChem-05112410442D

 63 67  0     0  0  0  0  0  0999 V2000
   15.4816   -2.3218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4816   -1.1462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0890   -0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0890   -2.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3852    0.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620   -0.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6312   -1.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4620    0.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4402    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5447   -0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2767   -2.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6726   -1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140    1.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    1.5783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9204   -2.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1736    3.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    3.3300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    2.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    1.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6651    3.2479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202    2.7794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2767   -0.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2767   -3.3540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
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  4 26  2  0  0  0  0
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  5 35  1  0  0  0  0
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  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  8 58  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
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 17 19  1  0  0  0  0
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 18 19  1  0  0  0  0
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 24 57  1  0  0  0  0
 26 27  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  2  0  0  0  0
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 33 34  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
764

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uYAAAAAAAAAAAAAAAAAAAeJEAAAwYAAAAAAAAEgBwAAAHwAYAAAADCzBmxQxHofABACqAiNyMACSCAIgoAAciKCujJgdZqKEsTu0MCJk3hGOqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxo-ethyl]-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-tetrazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-<I>N</I>-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]-1,2,3,4-tetrazol-2-yl]-N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxidanylidene-ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-keto-ethyl]-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28F2N6O4/c24-23(25)34-18-11-10-15(12-19(18)35-23)22-27-29-31(28-22)14-21(33)30(17-8-2-1-3-9-17)13-20(32)26-16-6-4-5-7-16/h10-12,16-17H,1-9,13-14H2,(H,26,32)

> <PUBCHEM_IUPAC_INCHIKEY>
CGVLTQNGNOZLST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
490.21400972

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28F2N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
490.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N(CC(=O)NC2CCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)OC(O5)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N(CC(=O)NC2CCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)OC(O5)(F)F

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.21400972

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  28  8
11  12  8
12  28  8
29  30  8
29  31  8
30  32  8
31  34  8
32  33  8
33  34  8
9  10  8
9  11  8

$$$$