53347943
  -OEChem-05062415302D

 67 69  0     1  0  0  0  0  0999 V2000
    7.7414    2.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   -4.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4280   -5.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    2.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.5148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6190   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370   -0.5677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    4.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9671    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    2.8104    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7469    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4280   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4280   -2.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8299   -3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940   -5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    3.7636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172    3.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620    3.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7832    5.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9366    5.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    6.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4168    3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    2.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3243    1.6446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8262    1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095    0.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    4.3887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    4.8359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    4.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    5.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    5.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309   -2.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8309   -3.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   -3.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -3.3455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -4.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8309   -5.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040   -5.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  2  0  0  0  0
  3 29  1  0  0  0  0
  3 32  1  0  0  0  0
  4 31  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 51  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 25  2  0  0  0  0
  9 10  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 28 30  2  0  0  0  0
 28 60  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
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 33 66  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53347943

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABwAAAHgAYAAAADCzBmwYzFofABACqAiNyMACSCAIgoAAciKGujJgNZqKEsTuUMCJk3hGKqAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34N6O4/c1-15(2)24-23(31)16(3)29(18-9-7-6-8-10-18)21(30)14-28-26-22(25-27-28)17-11-12-19(32-4)20(13-17)33-5/h11-13,15-16,18H,6-10,14H2,1-5H3,(H,24,31)

> <PUBCHEM_IUPAC_INCHIKEY>
YYUJICZJVAKSLQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
458.26415359

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34N6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
458.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)C(C)N(C1CCCCC1)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)C(C)N(C1CCCCC1)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.26415359

> <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>
10  25  8
17  19  3
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  8  8
7  9  8
8  25  8
9  10  8

$$$$