53347981
  -OEChem-04232411012D

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   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
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    3.7844    1.2699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4151   -0.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53347981

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
684

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAeJEAAAwYAAAAAAAAEgBwAAAHgAYAAAADCzBmwcxHofABACqAiNyMACSCAIgoAAciKCujJgdZqKEsTu0MCJk3hGOqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N6O4/c30-21(24-17-6-4-5-7-17)13-28(18-8-2-1-3-9-18)22(31)14-29-26-23(25-27-29)16-10-11-19-20(12-16)33-15-32-19/h10-12,17-18H,1-9,13-15H2,(H,24,30)

> <PUBCHEM_IUPAC_INCHIKEY>
GDOCPHWHVZLBBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
454.23285346

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N(CC(=O)NC2CCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N(CC(=O)NC2CCCC2)C(=O)CN3N=C(N=N3)C4=CC5=C(C=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.23285346

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

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

$$$$