11256664
  -OEChem-09272320522D

 42 44  0     0  0  0  0  0  0999 V2000
    4.6038   -1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740   -1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3740    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5981    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812   -1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5140   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1340   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7540   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7320   -0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9966    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1995    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.6296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617    1.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8671    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  2  0  0  0  0
  4 26  1  0  0  0  0
  4 42  1  0  0  0  0
  5 26  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11256664

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQCAAADAzBngQyjtLIFgCoAyXyXASCiCAnYCAImKG/TNgOZvbWtbuWeWjm5hHY+Qe46LyOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-hydroxy-1-methyl-7-phenoxy-isoquinoline-3-carbonyl)amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(4-hydroxy-1-methyl-7-phenoxy-3-isoquinolinyl)-oxomethyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carbonyl)amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-hydroxy-1-methyl-7-phenoxy-isoquinoline-3-carbonyl)amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YOZBGTLTNGAVFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
352.10592162

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
352.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.10592162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11  13  8
12  15  8
14  16  8
15  16  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  10  8
6  13  8
8  10  8
8  12  8
8  9  8
9  11  8
9  14  8

$$$$