50919365
  -OEChem-05052415532D

 64 67  0     1  0  0  0  0  0999 V2000
    4.3958    4.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    3.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727    0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9929   -2.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -1.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457   -0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -4.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.4081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000    3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3020   -1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9200    0.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2801   -1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857   -4.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5891   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5817    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6621   -3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    1.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    3.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    2.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    3.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.9432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    2.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    3.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    4.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    4.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    1.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470   -1.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -4.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116    0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950   -1.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    4.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -5.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -2.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956   -0.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -4.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733    2.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9921    1.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013   -3.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769   -3.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 54  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 35  1  0  0  0  0
  5 26  1  0  0  0  0
  5 36  1  0  0  0  0
 12  6  1  1  0  0  0
  6 18  1  0  0  0  0
  6 47  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 24  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 48  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 24 31  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 32  1  0  0  0  0
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 28 51  1  0  0  0  0
 29 33  2  0  0  0  0
 29 52  1  0  0  0  0
 30 33  1  0  0  0  0
 30 53  1  0  0  0  0
 31 34  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50919365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx/AAAHgAQCAAADSzBnwY/3vfMFgCoAzf3fACCiC03MqAJ2KG+fNiOb/rE+fuUdKhv1hfY6OeY4KwOAAAACAAKAAAAAAAQABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(4-quinolyl)imidazole-4-carbonyl]amino]-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[[2-(2,6-dimethoxyphenyl)-1-(4-quinolinyl)-4-imidazolyl]-oxomethyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-ylimidazole-4-carbonyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-quinolin-4-yl-imidazol-4-yl]carbonylamino]-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[2-(2,6-dimethoxyphenyl)-1-(4-quinolyl)imidazole-4-carbonyl]amino]-4-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N4O5/c1-16(2)14-19(27(33)34)30-26(32)20-15-31(21-12-13-28-18-9-6-5-8-17(18)21)25(29-20)24-22(35-3)10-7-11-23(24)36-4/h5-13,15-16,19H,14H2,1-4H3,(H,30,32)(H,33,34)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KQEFWOPYRIREIY-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
488.20597001

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
488.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=CC=NC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=CC=NC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.20597001

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
16  20  8
19  22  8
19  23  8
21  25  8
21  26  8
22  24  8
22  27  8
23  28  8
24  31  8
25  29  8
26  30  8
27  32  8
29  33  8
30  33  8
31  34  8
32  34  8
12  6  5
7  15  8
7  20  8
8  15  8
8  16  8
9  24  8
9  28  8

$$$$