70443413
  -OEChem-05142405102D

 34 36  0     0  0  0  0  0  0999 V2000
    2.8680   -0.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 34  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70443413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAzBngY+jtIIFgCoAzT3TACCiCA1ICAI2CEuTNgMJvrEtZuEcahmwBHI+ce42fOeoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-methoxy-1-phenyl-isoquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-methoxy-1-phenyl-4-isoquinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-methoxy-1-phenylisoquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7-methoxy-1-phenylisoquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-methoxy-1-phenyl-isoquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-methoxy-1-phenyl-isoquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO3/c1-21-12-7-8-13-14(9-12)16(11-5-3-2-4-6-11)18-10-15(13)17(19)20/h2-10H,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QWLIHOPGGXFJEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
279.08954328

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
279.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C(=CN=C2C3=CC=CC=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C(=CN=C2C3=CC=CC=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
59.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.08954328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  15  8
10  16  8
11  13  8
12  13  8
15  18  8
16  19  8
18  20  8
19  20  8
4  14  8
4  7  8
5  6  8
5  7  8
5  9  8
6  11  8
6  8  8
8  14  8
9  12  8

$$$$