49837912
  -OEChem-05201314012D

 64 67  0     1  0  0  0  0  0999 V2000
    9.2736    4.6865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1933   -4.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110   -3.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -0.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    2.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245   -1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    1.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    4.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946   -3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123   -2.4081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5891   -3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1879   -4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6056   -3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095    3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034    2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5034    4.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    3.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -2.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359   -1.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780   -3.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957   -2.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6539   -3.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6215   -3.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -4.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543   -4.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2057   -2.9432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -2.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079   -1.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1421    1.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963    2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    4.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    1.8626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4963    5.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412   -4.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9452    2.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    3.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    3.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4663    2.8892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -2.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5970   -1.9702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 18  1  0  0  0  0
  2 56  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 26  1  0  0  0  0
  5 36  1  0  0  0  0
  6 27  1  0  0  0  0
  6 37  1  0  0  0  0
 13  7  1  1  0  0  0
  7 19  1  0  0  0  0
  7 48  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 25  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
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 29 52  1  0  0  0  0
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 30 53  1  0  0  0  0
 31 34  1  0  0  0  0
 31 54  1  0  0  0  0
 32 35  2  0  0  0  0
 32 55  1  0  0  0  0
 33 35  1  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
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 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49837912

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
776

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx/AAAHgIQCAAADS7BnyY/3vfMFgCoAzf3fACCiC03N6AJ2KG+ftiOb/rF+/uUdKhv1hfY6OeY4KwOBAAACAIKAAAIAAAQBBQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[[1-(7-chloro-4-quinolinyl)-2-(2,6-dimethoxyphenyl)-4-imidazolyl]-oxomethyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[[1-(7-chloranylquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazol-4-yl]carbonylamino]-4-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]-4-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27ClN4O5/c1-15(2)12-19(27(34)35)31-26(33)20-14-32(21-10-11-29-18-13-16(28)8-9-17(18)21)25(30-20)24-22(36-3)6-5-7-23(24)37-4/h5-11,13-15,19H,12H2,1-4H3,(H,31,33)(H,34,35)/t19-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OUZUXYQXCXYGMX-IBGZPJMESA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
522.166998

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27ClN4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
522.98008

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C(=O)O)NC(=O)C1=CN(C(=N1)C2=C(C=CC=C2OC)OC)C3=C4C=CC(=CC4=NC=C3)Cl

> <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=C4C=CC(=CC4=NC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
522.166998

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  25  8
10  29  8
17  21  8
20  23  8
20  24  8
22  26  8
22  27  8
23  25  8
23  28  8
24  29  8
25  32  8
26  30  8
27  31  8
28  33  8
30  34  8
31  34  8
32  35  8
33  35  8
13  7  5
8  16  8
8  21  8
9  16  8
9  17  8

$$$$