53347994
  -OEChem-04232416072D

 70 72  0     1  0  0  0  0  0999 V2000
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    7.2425   -5.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3968    3.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0515   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3749    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1938    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9791    2.8104    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5614    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5724    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3202    1.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1446    2.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1196    5.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    5.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8395   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  2  0  0  0  0
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  3 33  1  0  0  0  0
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  4 34  1  0  0  0  0
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 31 64  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53347994

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABwAAAHgAYAAAADKzBmwYzFofABACqAiNyMACSCAIgoAAciCGujJgNZqKEsTuUMCJk3hGKqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H36N6O4/c1-16(23(32)25-24(2,3)4)30(18-10-8-7-9-11-18)21(31)15-29-27-22(26-28-29)17-12-13-19(33-5)20(14-17)34-6/h12-14,16,18H,7-11,15H2,1-6H3,(H,25,32)

> <PUBCHEM_IUPAC_INCHIKEY>
OXAPSFOXACAZDS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
472.27980365

> <PUBCHEM_MOLECULAR_FORMULA>
C24H36N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(C)(C)C)N(C1CCCCC1)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC(C)(C)C)N(C1CCCCC1)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.27980365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  26  8
17  20  3
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

$$$$