53377417
  -OEChem-05122400282D

 60 63  0     0  0  0  0  0  0999 V2000
    6.0104   -4.5091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -5.5091    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.4736    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
    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
    5.4791    2.4568    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
    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
    6.2638    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
    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
    4.9219    2.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6500    1.8608    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
    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
  1 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 21  1  0  0  0  0
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 21 52  1  0  0  0  0
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 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
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 25 56  1  0  0  0  0
 25 57  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 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAAABwAAAHgIYAAAADCrBmyQxEIfAAACqAiNyMACSAAIghQAciuCoBpgIYKKBkzGUIABgngCIiAcQgAAOBAAAIAAAAAQIAABAAAAACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxo-ethyl]-2-[5-(3,4-dichlorophenyl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(3,4-dichlorophenyl)-2-tetrazolyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-<I>N</I>-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(3,4-dichlorophenyl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(3,4-dichlorophenyl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-oxidanylidene-ethyl]-2-[5-(3,4-dichlorophenyl)-1,2,3,4-tetrazol-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-N-[2-(cyclopentylamino)-2-keto-ethyl]-2-[5-(3,4-dichlorophenyl)tetrazol-2-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28Cl2N6O2/c23-18-11-10-15(12-19(18)24)22-26-28-30(27-22)14-21(32)29(17-8-2-1-3-9-17)13-20(31)25-16-6-4-5-7-16/h10-12,16-17H,1-9,13-14H2,(H,25,31)

> <PUBCHEM_IUPAC_INCHIKEY>
WRLIZUDAUZNURW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
478.1650795

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28Cl2N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
479.4

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

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

> <PUBCHEM_CACTVS_TPSA>
93

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.1650795

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  31  8
30  32  8
31  32  8
7  8  8
7  9  8
8  26  8
9  10  8

$$$$