53347965
  -OEChem-05052405522D

 62 65  0     1  0  0  0  0  0999 V2000
    8.0559    2.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2981    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104   -4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -5.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4736    2.8113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    3.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2425    0.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334   -0.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425    0.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515   -0.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8804    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    4.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7758    4.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    2.7068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3090    4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    4.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    5.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547    1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8764   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7425   -4.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -3.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -5.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2680    3.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1354    3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0361    4.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    5.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    4.7626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    3.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    3.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    4.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280    5.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    4.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    3.6037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    6.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    6.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    5.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    4.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    2.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    1.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6388    1.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1407    1.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    0.6427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395   -2.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -2.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -4.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -3.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -3.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -4.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985   -6.2961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1454   -6.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185   -5.2222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  2  0  0  0  0
 10 24  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 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
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 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
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 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
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 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAGAAAAeIAAAAwAAAAAAAAAAABwAAAHgAYAAAADCzBmwYzFofABACqAiNyMACSCAIgoAAciKGujJgNZqKEsTuUMCJk3hGKqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N6O4/c1-14(22(30)23-16-6-4-5-7-16)28(17-9-10-17)20(29)13-27-25-21(24-26-27)15-8-11-18(31-2)19(12-15)32-3/h8,11-12,14,16-17H,4-7,9-10,13H2,1-3H3,(H,23,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JEZHXFMCQQCLFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
442.23285346

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1CCCC1)N(C2CC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)NC1CCCC1)N(C2CC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.23285346

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  24  8
14  22  3
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  8  8
7  9  8
8  24  8
9  10  8

$$$$