53347963
  -OEChem-05052422252D

 74 77  0     0  0  0  0  0  0999 V2000
    4.7582    1.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7363    2.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229   -5.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540    2.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    3.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5553    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9620    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3742    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    2.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550    3.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    1.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4229   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8248   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889   -5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7781    5.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049    3.9891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9315    5.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    6.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    4.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    4.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.9546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6491    2.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    4.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    3.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8294    4.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716    3.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9902    4.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    3.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474    1.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288    1.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806    1.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8211    1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9044    0.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0199   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8258   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8258   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -3.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9789   -6.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8258   -5.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5989   -5.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2 26  2  0  0  0  0
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  3 35  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 28  2  0  0  0  0
  9 10  2  0  0  0  0
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 11 13  1  0  0  0  0
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 14 24  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
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 29 31  1  0  0  0  0
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 31 33  2  0  0  0  0
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 33 34  1  0  0  0  0
 33 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 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
M  END
> <PUBCHEM_COMPOUND_CID>
53347963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAAABwAAAHgAYAAAADKzBmwYzFofABACqAiNyMACSCAIgoAAciKGujJgNZqKEsTuUMCJk3hGKqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H38N6O4/c1-26(2,25(34)27-19-10-8-9-11-19)32(20-12-6-5-7-13-20)23(33)17-31-29-24(28-30-31)18-14-15-21(35-3)22(16-18)36-4/h14-16,19-20H,5-13,17H2,1-4H3,(H,27,34)

> <PUBCHEM_IUPAC_INCHIKEY>
SNBQAWUCXXJMPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
498.29545371

> <PUBCHEM_MOLECULAR_FORMULA>
C26H38N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
498.6

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

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
498.29545371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8
7  8  8
7  9  8
8  28  8
9  10  8

$$$$