49837905
  -OEChem-05072417362D

 54 56  0     1  0  0  0  0  0999 V2000
    4.3958    4.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    3.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547   -1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078   -2.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    2.3907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    3.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457   -0.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -2.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136   -2.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -0.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -4.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647   -2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2999   -1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -3.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    3.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    2.0144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    1.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    2.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    3.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    2.3741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    3.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    4.5752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    1.6465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    0.3607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -2.8697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    4.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529   -2.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2200   -0.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -4.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486   -4.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -5.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8936   -3.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7607   -0.6259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -2.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   -3.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576   -3.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 44  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 30  1  0  0  0  0
 11  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 41  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 28  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 23 28  1  0  0  0  0
 23 45  1  0  0  0  0
 24 29  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  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
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49837905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAQCAAADSzBnwY/3pfMFgCoAzf3fACCiC03MqAJ2KG+fNiObvrE+fuUdKhu1hPY6OeYwCAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N4O4/c1-14(2)12-17(22(28)29)25-21(27)18-13-26(15-8-10-23-11-9-15)20(24-18)16-6-4-5-7-19(16)30-3/h4-11,13-14,17H,12H2,1-3H3,(H,25,27)(H,28,29)/t17-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SANYNPPMPGHFIK-KRWDZBQOSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
408.17975526

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

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

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

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.17975526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  18  8
19  21  8
19  22  8
20  23  8
20  24  8
21  25  8
22  26  8
23  28  8
24  29  8
25  27  8
26  27  8
11  5  5
6  17  8
6  18  8
7  16  8
7  17  8
8  28  8
8  29  8

$$$$