53348004
  -OEChem-05072404592D

 77 80  0     1  0  0  0  0  0999 V2000
    5.2981    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    2.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -5.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    2.8113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.2926    4.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    2.7068    0.0000 C   0  0  3  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
    3.3090    4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6938    5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    5.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8316    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7313    3.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    4.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    5.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.0275    3.6678    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
    5.6890    1.8580    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
    1.7026    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
    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
    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
    3.6446    2.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    2.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    1.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    1.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    0.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246    0.4826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617    1.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.1454   -4.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -3.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -3.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -4.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985   -6.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -6.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -5.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 25  2  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
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  6 60  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 29  2  0  0  0  0
  9 10  2  0  0  0  0
 10 29  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
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 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
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 19 27  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
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 22 57  1  0  0  0  0
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 27 65  1  0  0  0  0
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 28 68  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 69  1  0  0  0  0
 32 34  2  0  0  0  0
 32 70  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53348004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAAABwAAAHgAYAAAADSzBmwYzFofABACqAiNyMACSCAIgoAAciKGujJgNZrKEsTuUMCJk3hGKqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-3-methyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentyl-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-<I>N</I>-cyclopentyl-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-3-methylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanoyl]amino]-N-cyclopentyl-3-methyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-3-methyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H40N6O4/c1-18(2)25(27(35)28-20-10-8-9-11-20)33(21-12-6-5-7-13-21)24(34)17-32-30-26(29-31-32)19-14-15-22(36-3)23(16-19)37-4/h14-16,18,20-21,25H,5-13,17H2,1-4H3,(H,28,35)

> <PUBCHEM_IUPAC_INCHIKEY>
FLVINNJBZVGJBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
512.31110378

> <PUBCHEM_MOLECULAR_FORMULA>
C27H40N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
512.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(C(=O)NC1CCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.31110378

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  29  8
14  19  3
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
7  8  8
7  9  8
8  29  8
9  10  8

$$$$