49837903
  -OEChem-05211320082D

 60 63  0     1  0  0  0  0  0999 V2000
    9.1923    4.6865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1121   -4.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298   -3.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -0.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432   -1.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    1.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    0.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    4.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -2.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133   -3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9310   -2.4081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5078   -3.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1066   -4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243   -3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1622    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    4.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282    3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   -2.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7546   -1.7076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8967   -3.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144   -2.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5727   -3.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402   -3.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544   -4.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -4.2783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1245   -2.9432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4430   -2.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266   -1.6638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    1.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    2.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    2.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    4.4724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    5.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599   -4.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8640    2.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    0.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    3.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    2.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -0.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0386   -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
 12  6  1  1  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 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  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
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 31  2  0  0  0  0
 26 30  2  0  0  0  0
 26 49  1  0  0  0  0
 27 32  1  0  0  0  0
 27 50  1  0  0  0  0
 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 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
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49837903

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-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)/t20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NGGSJBMHUSYTID-FQEVSTJZSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
492.156433

> <PUBCHEM_MOLECULAR_FORMULA>
C26H25ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
492.9541

> <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)C[C@@H](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>
492.156433

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
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
12  6  5
7  18  8
7  20  8
8  16  8
8  18  8
9  23  8
9  28  8

$$$$