1142597
  -OEChem-05052417382D

 71 74  0     1  0  0  0  0  0999 V2000
    5.2981    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0559    2.1068    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
    7.8749    3.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    4.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816    4.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6993    5.4474    0.0000 C   0  0  0  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
    7.6938    5.5519    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
    5.4791    2.7068    0.0000 C   0  0  2  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
    4.8913    3.5158    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
    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
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    8.6085   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.8316    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7123    5.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426    6.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977    5.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2511    5.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    6.1479    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
    5.7313    3.2732    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 23  2  0  0  0  0
  2 24  2  0  0  0  0
  3 31  1  0  0  0  0
  3 34  1  0  0  0  0
  4 33  1  0  0  0  0
  4 35  1  0  0  0  0
  5 11  1  0  0  0  0
 20  5  1  1  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 57  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
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 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
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 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
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 16 19  1  0  0  0  0
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 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 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 54  1  0  0  0  0
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 22 56  1  0  0  0  0
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 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 63  1  0  0  0  0
 30 32  2  0  0  0  0
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 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
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 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1142597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAeIAAAAwYAAAAAAAAAABwAAAHgAYAAAADCzBmwYzFofABACqAiNyMACSCAIgoAAciKGujJgNZqKEsTuUMCJk3hGKqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-1-oxoethyl]amino]-N-cyclopentylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-<I>N</I>-cyclopentylpropanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-cyclopentylpropanamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36N6O4/c1-17(25(33)26-19-9-7-8-10-19)31(20-11-5-4-6-12-20)23(32)16-30-28-24(27-29-30)18-13-14-21(34-2)22(15-18)35-3/h13-15,17,19-20H,4-12,16H2,1-3H3,(H,26,33)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LWEYITSKHCPNSX-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
484.27980365

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
484.6

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

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

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.27980365

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  27  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
20  5  5
7  8  8
7  9  8
8  27  8
9  10  8

$$$$