16746558
  -OEChem-04202409362D

 56 59  0     1  0  0  0  0  0999 V2000
    6.3981    1.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7035   -1.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6424    0.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2387    0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    3.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    3.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366    1.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    4.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777    2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5445    0.1620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3468    4.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014   -0.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4956   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6546   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8625   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1193   -3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8135   -2.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3272   -4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0214   -3.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2783   -4.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    3.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    4.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    4.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    4.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675    1.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9079    4.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9549    0.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    4.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7974    1.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865   -0.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162   -0.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2742   -1.4126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7408   -0.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297   -2.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2743   -2.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8665   -4.4745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6111   -3.8911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4072   -4.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  6 43  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8 21  1  0  0  0  0
 22  8  1  6  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16746558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
681

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx0AAAHgAQAAAADCjhngY3mJfJlACoAyXzfACCgC23EKAJ2YGoXMiKbjrA+TmXMYhs1gPYqWeVwKAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[[5-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]-1H-imidazol-4-yl]-oxomethyl]amino]propanoic acid (phenylmethyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzyl (2<I>S</I>)-2-[[5-(3,4-dihydro-1<I>H</I>-isoquinoline-2-carbonyl)-1<I>H</I>-imidazole-4-carbonyl]amino]propanoate

> <PUBCHEM_IUPAC_NAME>
benzyl (2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(phenylmethyl) (2S)-2-[[5-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-1H-imidazol-4-yl]carbonylamino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-imidazole-4-carbonyl]amino]propionic acid benzyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H24N4O4/c1-16(24(31)32-14-17-7-3-2-4-8-17)27-22(29)20-21(26-15-25-20)23(30)28-12-11-18-9-5-6-10-19(18)13-28/h2-10,15-16H,11-14H2,1H3,(H,25,26)(H,27,29)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MMCQUALYZOZDBO-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
432.17975526

> <PUBCHEM_MOLECULAR_FORMULA>
C24H24N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCC4=CC=CC=C4C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)C2=C(NC=N2)C(=O)N3CCC4=CC=CC=C4C3

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.17975526

> <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>
12  13  8
12  15  8
13  16  8
15  18  8
16  19  8
17  20  8
18  19  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
6  17  8
6  23  8
7  20  8
7  23  8
22  8  6

$$$$