75300597
  -OEChem-04262402332D

 60 63  0     1  0  0  0  0  0999 V2000
    2.3155   -4.6865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.1410    0.2637    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  3  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
    4.9836    3.3216    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
    4.7579    0.6855    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
    5.8457   -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
    4.9796   -3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -1.3836    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
    6.7117   -3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -0.7145    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
    7.8136   -2.3617    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
    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
    9.2999   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647   -2.6708    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
    9.5078   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841    0.9328    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
    7.3529   -2.7766    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
    4.0929   -5.3170    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
    2.6439   -2.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7607   -0.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8936   -3.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975   -2.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2990    0.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3449    1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692    1.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 53  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 25  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 46  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 23  2  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
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 23 29  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
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 26 30  2  0  0  0  0
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 27 32  1  0  0  0  0
 27 50  1  0  0  0  0
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 29 33  2  0  0  0  0
 29 52  1  0  0  0  0
 30 33  1  0  0  0  0
 30 54  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
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 35 58  1  0  0  0  0
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 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75300597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx/AAAHgIQCAAADS7BnyY/3vfMFgCoAzf3fACCiC03N6AJ2KG+ftiObvrF+/uUdKhu1hPY6OeYwKAOBAAAAAIKAAAIAAAABBQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[1-(7-chloro-4-quinolinyl)-2-(2-methoxyphenyl)-4-imidazolyl]-oxomethyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[1-(7-chloroquinolin-4-yl)-2-(2-methoxyphenyl)imidazole-4-carbonyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[[1-(7-chloroquinolin-4-yl)-2-(2-methoxyphenyl)imidazole-4-carbonyl]amino]-4-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[1-(7-chloranylquinolin-4-yl)-2-(2-methoxyphenyl)imidazol-4-yl]carbonylamino]-4-methyl-pentanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H25ClN4O4/c1-15(2)12-20(26(33)34)30-25(32)21-14-31(24(29-21)18-6-4-5-7-23(18)35-3)22-10-11-28-19-13-16(27)8-9-17(19)22/h4-11,13-15,20H,12H2,1-3H3,(H,30,32)(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
NGGSJBMHUSYTID-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
492.1564330

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
493.0

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.1564330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
12  10  3
16  20  8
19  21  8
19  24  8
21  23  8
21  26  8
22  25  8
22  27  8
23  29  8
24  28  8
25  31  8
26  30  8
27  32  8
29  33  8
30  33  8
31  34  8
32  34  8
7  18  8
7  20  8
8  16  8
8  18  8
9  23  8
9  28  8

$$$$