53347967
  -OEChem-05241321172D

 58 60  0     1  0  0  0  0  0999 V2000
    2.4955    3.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079   -5.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -6.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    4.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -1.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4399   -0.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -1.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    5.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    6.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    5.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    6.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    2.7068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0724    2.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    1.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739   -4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -5.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3419   -4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -6.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    5.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    5.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    4.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    5.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    6.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    6.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    5.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    7.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    7.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134    4.4941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    2.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    2.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6890    2.8761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    3.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    2.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    1.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    1.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3382    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -3.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -3.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -5.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -4.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8049   -4.4672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -5.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960   -7.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3429   -7.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160   -6.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 40  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAeIAAAAwAAAAAAAAAAABwAAAHgAYAAAADCzBmwYzFofABACqAiNyMACSCAIgoAAciKGujJgNZqKEsTuUMCJk3hGKqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]-methylamino]propanamide

> <PUBCHEM_IUPAC_NAME>
N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-methylamino]propanamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N6O4/c1-13(20(28)21-15-7-5-6-8-15)25(2)18(27)12-26-23-19(22-24-26)14-9-10-16(29-3)17(11-14)30-4/h9-11,13,15H,5-8,12H2,1-4H3,(H,21,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YFOSTTFMWGXESG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
416.217203

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
416.47412

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1CCCC1)N(C)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1CCCC1)N(C)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.217203

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  8
17  18  3
23  24  8
23  25  8
24  26  8
25  28  8
26  27  8
27  28  8
7  8  8
7  9  8
8  22  8
9  10  8

$$$$