49837921
  -OEChem-04252400372D

 58 60  0     1  0  0  0  0  0999 V2000
    7.1933    4.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    3.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258    0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -3.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755   -2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245    1.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5525   -1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5946    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068    2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    2.3907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5891    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1878    4.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055    3.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8312    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434   -1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2434   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434   -2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -4.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9780    3.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    1.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5640    2.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3957    2.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243    2.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2057    2.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6539    3.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7543    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    4.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    3.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8079    1.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    0.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9412    4.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -2.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.5278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405   -4.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -4.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7434   -5.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    0.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405   -3.7356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -4.5825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9143   -4.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315   -3.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8785   -3.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6515   -2.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 45  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 22  1  0  0  0  0
  4 31  1  0  0  0  0
  5 23  1  0  0  0  0
  5 32  1  0  0  0  0
 12  6  1  6  0  0  0
  6 16  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 29  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 29  1  0  0  0  0
 24 46  1  0  0  0  0
 25 30  2  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49837921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAQCAAADSzBnwY/3pfMFgCoAzf3fACCiC03MqAJ2KG+fNiOb3rE+fuUdKhv1hfY6OeY4CwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O5/c1-14(2)12-16(23(29)30)26-22(28)17-13-27(15-8-10-24-11-9-15)21(25-17)20-18(31-3)6-5-7-19(20)32-4/h5-11,13-14,16H,12H2,1-4H3,(H,26,28)(H,29,30)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DGSICICPWTYPLC-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
438.19031994

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

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

> <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=NC=C3

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.19031994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
17  19  8
20  22  8
20  23  8
21  24  8
21  25  8
22  26  8
23  27  8
24  29  8
25  30  8
26  28  8
27  28  8
12  6  6
7  18  8
7  19  8
8  17  8
8  18  8
9  29  8
9  30  8

$$$$