53347995
  -OEChem-05142404362D

 67 70  0     1  0  0  0  0  0999 V2000
    5.2981    4.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -4.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    3.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    0.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334   -0.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425    0.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -0.9213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8749    3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    4.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    5.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6938    5.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    2.4568    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8090    5.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    0.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -2.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -3.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -4.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -5.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2638    3.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316    2.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4765    3.4294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786    4.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8619    3.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956    4.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    4.9389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426    5.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    5.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2511    5.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    5.8979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    4.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    5.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    3.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    3.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    5.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    5.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    4.6692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    0.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388    1.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    1.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    0.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -2.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -2.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -4.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -5.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904   -5.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -6.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6304   -5.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 23  2  0  0  0  0
  3 30  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  5 55  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 23 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  2  0  0  0  0
 29 62  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAAABwAAAHgAYAAAADCzBmwYzFofABACqAiNyMACSCAIgoAAciKGuDJgMZqKEsTuUMCBk3hGIqAewwBAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[cyclohexyl-[2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[cyclohexyl-[2-[5-(3-methoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[cyclohexyl-[2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-<I>N</I>-cyclopentylpropanamide

> <PUBCHEM_IUPAC_NAME>
2-[cyclohexyl-[2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[cyclohexyl-[2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H34N6O3/c1-17(24(32)25-19-10-6-7-11-19)30(20-12-4-3-5-13-20)22(31)16-29-27-23(26-28-29)18-9-8-14-21(15-18)33-2/h8-9,14-15,17,19-20H,3-7,10-13,16H2,1-2H3,(H,25,32)

> <PUBCHEM_IUPAC_INCHIKEY>
IIYFFGLJPPHUAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
454.26923897

> <PUBCHEM_MOLECULAR_FORMULA>
C24H34N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
454.6

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.26923897

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
19  24  3
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
6  7  8
6  8  8
7  26  8
8  9  8
9  26  8

$$$$