53347942
  -OEChem-05191319552D

 68 71  0     0  0  0  0  0  0999 V2000
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    7.7425   -5.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8968    3.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    0.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334   -0.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425    0.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -0.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8749    3.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3090    4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816    4.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    5.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1444   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -5.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    3.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7426    6.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    5.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2511    5.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    6.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    4.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.6037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    4.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    5.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    4.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    6.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    6.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    2.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1407    1.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    0.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -2.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -2.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9185   -5.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 24  2  0  0  0  0
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  3 33  1  0  0  0  0
  4 32  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
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  9 10  2  0  0  0  0
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 11 13  1  0  0  0  0
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 13 38  1  0  0  0  0
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 29 31  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 62  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53347942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAAABwAAAHgAYAAAADCzBmwYzFofABACqAiNyMACSCAIgoAAciKCujJgNZqKEsTuUMCJk3hGKqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxo-ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-keto-ethyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34N6O4/c1-33-20-13-12-17(14-21(20)34-2)24-26-28-30(27-24)16-23(32)29(19-10-4-3-5-11-19)15-22(31)25-18-8-6-7-9-18/h12-14,18-19H,3-11,15-16H2,1-2H3,(H,25,31)

> <PUBCHEM_IUPAC_INCHIKEY>
ZGWGAAKMDBNVFV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
470.264154

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
470.56456

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N(CC(=O)NC3CCCC3)C4CCCCC4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N(CC(=O)NC3CCCC3)C4CCCCC4)OC

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.264154

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
7  8  8
7  9  8
8  26  8
9  10  8

$$$$